Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_dmso.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8362.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= 8364. 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=dmso) ---------------------------------------------------------------------- 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=21,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2409 909. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2614 189. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.01056 SCF Done: E(RPBE1PBE) = -1793.75082108 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08468 -24.81438 -24.80597 -19.23043 -14.50624 Alpha occ. eigenvalues -- -14.44225 -14.41083 -14.40902 -14.40437 -10.33919 Alpha occ. eigenvalues -- -10.33552 -10.32476 -10.31535 -10.31243 -10.29464 Alpha occ. eigenvalues -- -10.29221 -10.28956 -10.28848 -10.28836 -10.27975 Alpha occ. eigenvalues -- -10.27419 -10.26753 -10.26666 -10.26585 -10.26119 Alpha occ. eigenvalues -- -10.25884 -10.25751 -10.25591 -10.25461 -10.25059 Alpha occ. eigenvalues -- -10.22706 -8.05317 -5.99009 -5.98650 -5.98391 Alpha occ. eigenvalues -- -1.27063 -1.26755 -1.13200 -1.07085 -1.00972 Alpha occ. eigenvalues -- -0.94902 -0.94317 -0.90825 -0.90681 -0.88405 Alpha occ. eigenvalues -- -0.85343 -0.83534 -0.82565 -0.79786 -0.79132 Alpha occ. eigenvalues -- -0.78954 -0.77079 -0.75368 -0.69653 -0.68068 Alpha occ. eigenvalues -- -0.66236 -0.66155 -0.65920 -0.64799 -0.62897 Alpha occ. eigenvalues -- -0.62207 -0.60966 -0.58714 -0.57989 -0.56718 Alpha occ. eigenvalues -- -0.56138 -0.55692 -0.53956 -0.53652 -0.51699 Alpha occ. eigenvalues -- -0.51374 -0.50393 -0.49675 -0.49313 -0.48696 Alpha occ. eigenvalues -- -0.48299 -0.47508 -0.46627 -0.46383 -0.45794 Alpha occ. eigenvalues -- -0.45379 -0.45108 -0.44850 -0.44647 -0.44048 Alpha occ. eigenvalues -- -0.42991 -0.42032 -0.41829 -0.40703 -0.40407 Alpha occ. eigenvalues -- -0.39261 -0.39051 -0.38640 -0.38218 -0.37864 Alpha occ. eigenvalues -- -0.37584 -0.37429 -0.37255 -0.36858 -0.36074 Alpha occ. eigenvalues -- -0.35111 -0.34101 -0.31990 -0.31237 -0.30961 Alpha occ. eigenvalues -- -0.30583 -0.29708 -0.28974 -0.28583 -0.28405 Alpha occ. eigenvalues -- -0.27577 -0.26130 -0.24092 Alpha virt. eigenvalues -- -0.06315 -0.02791 -0.01300 -0.01128 -0.00228 Alpha virt. eigenvalues -- 0.00154 0.01761 0.03531 0.04040 0.04770 Alpha virt. eigenvalues -- 0.08715 0.09271 0.10539 0.11158 0.11258 Alpha virt. eigenvalues -- 0.12944 0.13350 0.13577 0.14373 0.15126 Alpha virt. eigenvalues -- 0.15366 0.15632 0.16016 0.16241 0.17299 Alpha virt. eigenvalues -- 0.17700 0.18004 0.18111 0.18765 0.18988 Alpha virt. eigenvalues -- 0.19442 0.20374 0.20732 0.21309 0.21891 Alpha virt. eigenvalues -- 0.22273 0.22657 0.23150 0.24182 0.24957 Alpha virt. eigenvalues -- 0.25684 0.25978 0.26597 0.27498 0.27982 Alpha virt. eigenvalues -- 0.29456 0.30582 0.30761 0.31293 0.32790 Alpha virt. eigenvalues -- 0.33542 0.33977 0.35075 0.35974 0.37346 Alpha virt. eigenvalues -- 0.38258 0.38818 0.39540 0.40796 0.41011 Alpha virt. eigenvalues -- 0.44069 0.44399 0.45479 0.45944 0.48897 Alpha virt. eigenvalues -- 0.49407 0.50710 0.50973 0.51633 0.52560 Alpha virt. eigenvalues -- 0.52647 0.53269 0.53538 0.54087 0.54725 Alpha virt. eigenvalues -- 0.54948 0.55216 0.55616 0.55751 0.56905 Alpha virt. eigenvalues -- 0.57647 0.58124 0.58177 0.59076 0.59176 Alpha virt. eigenvalues -- 0.59509 0.59836 0.60033 0.60461 0.60923 Alpha virt. eigenvalues -- 0.61501 0.61955 0.62729 0.62890 0.63680 Alpha virt. eigenvalues -- 0.64381 0.65550 0.65930 0.66230 0.66416 Alpha virt. eigenvalues -- 0.66593 0.67022 0.67322 0.67495 0.68595 Alpha virt. eigenvalues -- 0.69392 0.70834 0.71816 0.71965 0.73392 Alpha virt. eigenvalues -- 0.73508 0.74551 0.75358 0.75696 0.76553 Alpha virt. eigenvalues -- 0.77583 0.78216 0.78990 0.79307 0.79741 Alpha virt. eigenvalues -- 0.80021 0.80657 0.80781 0.81506 0.81837 Alpha virt. eigenvalues -- 0.82500 0.83022 0.83463 0.83795 0.84541 Alpha virt. eigenvalues -- 0.84811 0.85072 0.85322 0.86526 0.87040 Alpha virt. eigenvalues -- 0.87815 0.87863 0.88742 0.88940 0.89295 Alpha virt. eigenvalues -- 0.89876 0.90481 0.91057 0.91452 0.92233 Alpha virt. eigenvalues -- 0.93404 0.94246 0.94861 0.95928 0.96367 Alpha virt. eigenvalues -- 0.96406 0.96951 0.98371 0.99144 0.99596 Alpha virt. eigenvalues -- 1.00268 1.00732 1.01169 1.02719 1.03434 Alpha virt. eigenvalues -- 1.04713 1.05800 1.06183 1.08200 1.09897 Alpha virt. eigenvalues -- 1.11264 1.12589 1.13435 1.14433 1.14762 Alpha virt. eigenvalues -- 1.15833 1.16372 1.17515 1.17781 1.18692 Alpha virt. eigenvalues -- 1.19511 1.20074 1.21987 1.22636 1.22928 Alpha virt. eigenvalues -- 1.23616 1.24052 1.25887 1.26496 1.28389 Alpha virt. eigenvalues -- 1.29140 1.29296 1.30704 1.31415 1.31937 Alpha virt. eigenvalues -- 1.33350 1.33662 1.35019 1.35906 1.36709 Alpha virt. eigenvalues -- 1.37346 1.37691 1.37970 1.38442 1.38580 Alpha virt. eigenvalues -- 1.39139 1.39754 1.40137 1.40696 1.42149 Alpha virt. eigenvalues -- 1.43747 1.43809 1.44343 1.45338 1.46053 Alpha virt. eigenvalues -- 1.47275 1.48281 1.49233 1.50160 1.50771 Alpha virt. eigenvalues -- 1.52390 1.52476 1.52549 1.54007 1.54940 Alpha virt. eigenvalues -- 1.57566 1.59486 1.60697 1.63500 1.63920 Alpha virt. eigenvalues -- 1.65507 1.66544 1.68643 1.69509 1.71137 Alpha virt. eigenvalues -- 1.72734 1.74254 1.75654 1.75777 1.76415 Alpha virt. eigenvalues -- 1.77305 1.77789 1.77909 1.79119 1.80493 Alpha virt. eigenvalues -- 1.80985 1.81191 1.81830 1.82207 1.82650 Alpha virt. eigenvalues -- 1.82748 1.83924 1.85612 1.86467 1.87119 Alpha virt. eigenvalues -- 1.88045 1.89319 1.90069 1.90941 1.92049 Alpha virt. eigenvalues -- 1.92434 1.92905 1.93511 1.93828 1.94044 Alpha virt. eigenvalues -- 1.94219 1.94972 1.96040 1.96700 1.97271 Alpha virt. eigenvalues -- 1.97564 1.98557 1.98913 1.99127 2.00877 Alpha virt. eigenvalues -- 2.01680 2.01804 2.03400 2.04645 2.06004 Alpha virt. eigenvalues -- 2.06342 2.07012 2.07074 2.07395 2.09248 Alpha virt. eigenvalues -- 2.09554 2.10682 2.11511 2.12064 2.13054 Alpha virt. eigenvalues -- 2.13299 2.13796 2.15401 2.16085 2.17296 Alpha virt. eigenvalues -- 2.18610 2.19492 2.21267 2.22506 2.23270 Alpha virt. eigenvalues -- 2.23979 2.25107 2.25646 2.26569 2.26932 Alpha virt. eigenvalues -- 2.27878 2.28358 2.28840 2.29488 2.30473 Alpha virt. eigenvalues -- 2.30951 2.31838 2.32068 2.33275 2.34148 Alpha virt. eigenvalues -- 2.35809 2.36217 2.36718 2.38057 2.38909 Alpha virt. eigenvalues -- 2.39820 2.40747 2.40907 2.41803 2.42355 Alpha virt. eigenvalues -- 2.43183 2.44891 2.46262 2.46733 2.47759 Alpha virt. eigenvalues -- 2.48812 2.49949 2.50178 2.51068 2.51260 Alpha virt. eigenvalues -- 2.52062 2.53605 2.54967 2.55260 2.56691 Alpha virt. eigenvalues -- 2.57936 2.58013 2.58780 2.59437 2.59703 Alpha virt. eigenvalues -- 2.59842 2.60387 2.61334 2.62199 2.62506 Alpha virt. eigenvalues -- 2.62761 2.65107 2.65704 2.66946 2.67368 Alpha virt. eigenvalues -- 2.68482 2.69750 2.70055 2.70294 2.70942 Alpha virt. eigenvalues -- 2.73027 2.74076 2.76035 2.77046 2.77311 Alpha virt. eigenvalues -- 2.78432 2.79660 2.80635 2.81404 2.83508 Alpha virt. eigenvalues -- 2.84477 2.84576 2.85617 2.88159 2.90020 Alpha virt. eigenvalues -- 2.90958 2.92586 2.92680 2.95241 2.95853 Alpha virt. eigenvalues -- 2.97969 2.99583 3.02946 3.05867 3.06546 Alpha virt. eigenvalues -- 3.07064 3.08521 3.10417 3.11986 3.14310 Alpha virt. eigenvalues -- 3.15389 3.19635 3.20454 3.21080 3.21534 Alpha virt. eigenvalues -- 3.25611 3.27213 3.28072 3.32260 3.33602 Alpha virt. eigenvalues -- 3.37494 3.37878 3.40597 3.41985 3.47458 Alpha virt. eigenvalues -- 3.48629 3.49402 3.49855 3.51753 3.53858 Alpha virt. eigenvalues -- 3.55998 3.57914 3.58971 3.80176 3.81385 Alpha virt. eigenvalues -- 3.85748 3.98745 4.04718 4.07747 4.09669 Alpha virt. eigenvalues -- 4.10647 4.12150 4.16230 4.16967 4.17591 Alpha virt. eigenvalues -- 4.19739 4.20898 4.24807 4.30613 4.34189 Alpha virt. eigenvalues -- 4.38333 4.38890 4.43663 4.44741 4.45497 Alpha virt. eigenvalues -- 4.46107 4.50564 4.55286 4.61789 4.66085 Alpha virt. eigenvalues -- 4.66449 4.78566 4.88896 4.93176 5.34849 Alpha virt. eigenvalues -- 5.73142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327236 -0.000056 -0.000000 -0.000008 0.000009 -0.083576 2 F -0.000056 9.103461 -0.000001 0.000014 -0.000584 -0.000000 3 F -0.000000 -0.000001 9.082031 0.000000 -0.000000 -0.000000 4 O -0.000008 0.000014 0.000000 8.231010 -0.005510 0.003648 5 N 0.000009 -0.000584 -0.000000 -0.005510 6.770478 0.000010 6 N -0.083576 -0.000000 -0.000000 0.003648 0.000010 6.897856 7 N -0.000002 -0.000003 -0.000000 -0.018141 0.258381 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075593 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001803 0.000739 0.000000 0.224433 -0.037793 -0.003239 11 C -0.064901 -0.006028 -0.000000 -0.064833 0.003868 -0.064637 12 C 0.002410 -0.003545 -0.000000 -0.044392 0.227133 -0.003996 13 C -0.000211 -0.059165 0.000018 -0.056249 -0.009623 0.000041 14 C 0.003249 0.000093 -0.000000 -0.004121 -0.000086 -0.006537 15 C 0.297643 -0.000038 0.000000 -0.003672 0.000329 0.441718 16 C -0.000063 0.272199 0.003390 0.003114 -0.000154 -0.000001 17 C 0.000004 0.003004 0.003276 -0.008398 0.000914 0.000002 18 C -0.089411 -0.000000 -0.000000 0.000324 -0.000005 0.433433 19 C -0.000001 -0.037141 -0.037511 -0.000052 -0.000039 0.000000 20 C -0.000000 -0.000024 -0.041407 0.000926 0.000000 0.000000 21 C -0.000001 0.000115 0.000000 -0.000229 0.385122 -0.000000 22 C 0.320044 0.000000 0.000000 -0.000011 -0.000000 -0.112810 23 C -0.000000 0.002582 0.288307 -0.000016 0.000014 0.000000 24 C 0.002980 -0.000000 -0.000000 0.000018 -0.000000 -0.067841 25 C 0.000000 -0.000000 0.000000 0.000279 -0.111092 -0.000000 26 C 0.000243 0.000000 0.000000 0.000000 0.000000 0.004765 27 C 0.000147 -0.000000 0.000000 -0.000086 0.000000 -0.008884 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000818 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001002 0.013226 0.000000 0.003182 -0.000015 0.003776 33 H -0.001713 0.000157 0.000000 -0.000464 -0.037336 0.002210 34 H 0.001440 0.012528 0.000000 0.003482 -0.033191 0.000170 35 H 0.000237 -0.000002 -0.000000 0.007932 -0.000002 0.007556 36 H -0.000179 0.000006 0.000000 -0.000397 -0.000001 0.000256 37 H 0.001089 -0.000000 0.000000 0.000211 0.000001 -0.000330 38 H 0.000013 0.000002 0.000000 0.288302 -0.008794 0.000037 39 H 0.000000 -0.000020 -0.000021 0.020940 0.000047 -0.000000 40 H 0.000000 -0.000471 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000916 0.000004 -0.000001 0.000000 42 H -0.000001 0.000476 0.000000 0.000001 -0.040772 -0.000000 43 H -0.028451 0.000000 -0.000000 -0.000000 0.000000 0.003889 44 H 0.000000 -0.000000 0.000000 0.000005 0.004991 -0.000000 45 H -0.000035 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000129 -0.000000 -0.000000 0.000386 -0.000000 0.017867 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001803 -0.064901 0.002410 2 F -0.000003 0.000003 0.000000 0.000739 -0.006028 -0.003545 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018141 -0.000017 -0.000000 0.224433 -0.064833 -0.044392 5 N 0.258381 -0.075593 0.000000 -0.037793 0.003868 0.227133 6 N 0.000003 0.000000 -0.000000 -0.003239 -0.064637 -0.003996 7 N 6.840872 -0.064751 -0.000000 -0.000400 -0.000001 -0.058091 8 N -0.064751 6.758813 0.000000 -0.000180 0.000001 0.005375 9 N -0.000000 0.000000 6.733625 -0.000000 0.000000 0.000000 10 C -0.000400 -0.000180 -0.000000 4.956015 0.348083 0.338583 11 C -0.000001 0.000001 0.000000 0.348083 5.163618 -0.055159 12 C -0.058091 0.005375 0.000000 0.338583 -0.055159 5.069129 13 C -0.001051 -0.000421 -0.000000 0.284243 -0.069569 -0.069418 14 C -0.000001 -0.000000 -0.000000 -0.046862 0.354863 0.005327 15 C -0.000023 -0.000000 0.000000 -0.040391 0.321589 -0.008036 16 C -0.000019 -0.000066 0.000000 -0.051067 -0.000270 -0.004863 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0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000190 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000099 -0.000000 -0.000000 0.000000 0.000000 43 H 0.458472 -0.000000 0.002250 -0.000010 -0.000001 0.000000 44 H -0.000000 0.493907 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002250 -0.000000 0.527093 -0.000130 -0.004132 0.000014 46 H -0.000010 -0.000000 -0.000130 0.517382 0.000014 -0.004148 47 H -0.000001 0.000000 -0.004132 0.000014 0.512541 -0.000132 48 H 0.000000 0.000000 0.000014 -0.004148 -0.000132 0.514822 Mulliken charges: 1 1 S 0.314522 2 F -0.301528 3 F -0.295605 4 O -0.581616 5 N -0.290708 6 N -0.466086 7 N -0.327164 8 N -0.515412 9 N -0.534134 10 C 0.215677 11 C -0.151495 12 C -0.116824 13 C -0.016576 14 C -0.383418 15 C 0.030166 16 C 0.342788 17 C -0.151548 18 C 0.254945 19 C -0.243759 20 C -0.194996 21 C 0.278795 22 C -0.394620 23 C 0.361852 24 C 0.046195 25 C 0.207307 26 C -0.156941 27 C -0.146483 28 C -0.118533 29 C -0.112878 30 C 0.030230 31 C 0.279473 32 H 0.165708 33 H 0.199401 34 H 0.186841 35 H 0.162332 36 H 0.145838 37 H 0.147588 38 H 0.351229 39 H 0.164410 40 H 0.181553 41 H 0.167928 42 H 0.201220 43 H 0.205929 44 H 0.177213 45 H 0.162960 46 H 0.168738 47 H 0.175509 48 H 0.173978 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.314522 2 F -0.301528 3 F -0.295605 4 O -0.230387 5 N -0.290708 6 N -0.466086 7 N -0.327164 8 N -0.515412 9 N -0.534134 10 C 0.215677 11 C 0.014214 12 C 0.269417 13 C -0.016576 14 C 0.072340 15 C 0.030166 16 C 0.342788 17 C 0.012862 18 C 0.254945 19 C -0.062206 20 C -0.027069 21 C 0.480016 22 C -0.188691 23 C 0.361852 24 C 0.046195 25 C 0.384520 26 C 0.006019 27 C 0.022255 28 C 0.056975 29 C 0.061101 30 C 0.030230 31 C 0.279473 Electronic spatial extent (au): = 17293.9045 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3204 Y= -3.4447 Z= 5.5068 Tot= 8.3963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.1617 YY= -190.4379 ZZ= -165.4081 XY= -5.4830 XZ= 25.9923 YZ= -6.2788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1591 YY= 11.5646 ZZ= 36.5945 XY= -5.4830 XZ= 25.9923 YZ= -6.2788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -615.1557 YYY= 8.2354 ZZZ= -36.3031 XYY= 11.3004 XXY= -148.9053 XXZ= 226.7826 XZZ= -28.3447 YZZ= 13.6061 YYZ= -35.7175 XYZ= 22.7692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25262.4432 YYYY= -2989.4651 ZZZZ= -1921.9701 XXXY= -769.1990 XXXZ= 1659.1976 YYYX= 340.4743 YYYZ= 48.1637 ZZZX= 44.5453 ZZZY= 151.9116 XXYY= -3875.5402 XXZZ= -3345.0104 YYZZ= -808.2239 XXYZ= 99.9236 YYXZ= 59.6547 ZZXY= -53.3205 N-N= 3.099006727249D+03 E-N=-1.039767378386D+04 KE= 1.781246675758D+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 0.001207284 0.000568752 -0.001328670 2 9 -0.000443541 0.000003827 -0.001881353 3 9 -0.002238605 -0.000284941 -0.000619834 4 8 0.001414983 0.001368594 -0.001981377 5 7 -0.001876680 0.001069971 0.000962857 6 7 0.000947620 0.000485316 -0.001921410 7 7 -0.000804645 0.001346763 0.000245544 8 7 -0.000241777 0.001236815 -0.001160952 9 7 0.001373092 0.000481083 -0.000655031 10 6 -0.001369861 -0.000814264 0.002271384 11 6 -0.000485933 0.000024867 0.000448259 12 6 0.000105177 -0.001249240 0.000762553 13 6 0.000350953 0.000162206 -0.000576025 14 6 -0.000173981 -0.000012443 0.000432611 15 6 -0.001769365 -0.000861086 0.002423823 16 6 0.000464361 -0.000371562 0.002255545 17 6 0.000607684 -0.000002952 0.000279846 18 6 0.000268772 -0.000051956 0.000632278 19 6 -0.000742960 -0.000082914 -0.000082717 20 6 -0.001021139 0.000088484 -0.000892477 21 6 0.001443724 -0.004437024 0.002781755 22 6 -0.000140060 -0.000268410 0.000124374 23 6 0.003330642 0.000345896 0.001090788 24 6 -0.000748744 -0.000096104 0.000276419 25 6 0.001300767 0.001343897 -0.003020489 26 6 0.000564765 -0.000446638 0.001289967 27 6 0.000423375 0.000149752 -0.000291528 28 6 0.001282060 -0.000069511 0.000815590 29 6 -0.000273645 0.000673312 -0.002180433 30 6 -0.000172074 -0.000077753 0.000134477 31 6 -0.002403785 -0.000765553 0.000946326 32 1 0.000420510 0.000025405 -0.000480240 33 1 -0.000384786 0.000359894 0.000449704 34 1 0.000325000 0.000345409 -0.000219540 35 1 -0.000067621 -0.000484819 -0.000408653 36 1 0.000111949 -0.000081407 -0.000036799 37 1 -0.000149666 0.000086144 0.000004096 38 1 -0.000758215 -0.000121615 -0.000303981 39 1 -0.000613267 0.000157572 -0.000394784 40 1 0.000069351 -0.000030054 0.000273903 41 1 0.000282666 0.000064388 -0.000265667 42 1 0.000320462 -0.000087485 0.000058840 43 1 0.000028063 -0.000107507 0.000354201 44 1 0.000104157 0.000108824 -0.000334232 45 1 0.000215419 0.000239879 -0.000276045 46 1 0.000760723 0.000340139 -0.000441477 47 1 -0.000387270 -0.000226500 0.000500628 48 1 -0.000455940 -0.000045448 -0.000062053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437024 RMS 0.001008210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003750583 RMS 0.000642486 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00325 0.00377 0.00718 Eigenvalues --- 0.01082 0.01170 0.01261 0.01387 0.01682 Eigenvalues --- 0.01695 0.01697 0.01697 0.01698 0.01795 Eigenvalues --- 0.01986 0.02073 0.02076 0.02138 0.02146 Eigenvalues --- 0.02164 0.02181 0.02181 0.02182 0.02182 Eigenvalues --- 0.02213 0.02218 0.02227 0.02235 0.02243 Eigenvalues --- 0.02268 0.02271 0.02282 0.02295 0.02377 Eigenvalues --- 0.02498 0.02541 0.02571 0.03831 0.04366 Eigenvalues --- 0.04798 0.05030 0.05433 0.05640 0.05718 Eigenvalues --- 0.05790 0.06229 0.06917 0.09338 0.12715 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16495 Eigenvalues --- 0.16812 0.16991 0.18260 0.22000 0.22021 Eigenvalues --- 0.22377 0.22966 0.23134 0.23504 0.23682 Eigenvalues --- 0.23975 0.24000 0.24617 0.24966 0.24997 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26764 0.28040 0.29119 Eigenvalues --- 0.29481 0.29916 0.32003 0.33598 0.34195 Eigenvalues --- 0.34430 0.34452 0.34456 0.34719 0.34777 Eigenvalues --- 0.35336 0.35397 0.35409 0.35441 0.35473 Eigenvalues --- 0.35509 0.35602 0.35802 0.35825 0.35854 Eigenvalues --- 0.35941 0.38762 0.41045 0.41677 0.42403 Eigenvalues --- 0.42916 0.43138 0.45396 0.45473 0.45493 Eigenvalues --- 0.46686 0.46730 0.47294 0.47590 0.47688 Eigenvalues --- 0.47790 0.48131 0.48215 0.49044 0.52071 Eigenvalues --- 0.52153 0.54358 0.55279 0.58109 0.58380 Eigenvalues --- 0.61240 0.65496 1.26530 RFO step: Lambda=-6.66831282D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07810983 RMS(Int)= 0.00163359 Iteration 2 RMS(Cart)= 0.00312243 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00092 0.00000 -0.00294 -0.00294 3.30447 R2 3.23730 -0.00100 0.00000 -0.00336 -0.00336 3.23394 R3 2.55707 -0.00191 0.00000 -0.00351 -0.00351 2.55356 R4 2.52469 0.00234 0.00000 0.00402 0.00402 2.52870 R5 2.64708 0.00258 0.00000 0.00567 0.00567 2.65274 R6 1.84453 0.00002 0.00000 0.00004 0.00004 1.84457 R7 2.54836 0.00184 0.00000 0.00298 0.00298 2.55134 R8 2.73271 0.00048 0.00000 0.00124 0.00124 2.73395 R9 2.53848 -0.00214 0.00000 -0.00390 -0.00390 2.53457 R10 2.44823 0.00251 0.00000 0.00388 0.00389 2.45212 R11 2.59862 0.00148 0.00000 0.00314 0.00314 2.60176 R12 2.50095 -0.00090 0.00000 -0.00154 -0.00154 2.49941 R13 2.49434 0.00375 0.00000 0.00628 0.00628 2.50062 R14 2.55359 0.00155 0.00000 0.00309 0.00309 2.55668 R15 2.19576 0.00159 0.00000 0.00126 0.00126 2.19702 R16 2.94923 0.00070 0.00000 0.00261 0.00261 2.95184 R17 2.92052 0.00043 0.00000 0.00154 0.00154 2.92206 R18 2.89755 0.00012 0.00000 0.00040 0.00040 2.89795 R19 2.89009 0.00029 0.00000 0.00098 0.00098 2.89107 R20 2.84139 0.00079 0.00000 0.00245 0.00245 2.84384 R21 2.07002 -0.00059 0.00000 -0.00173 -0.00173 2.06829 R22 2.06611 -0.00025 0.00000 -0.00073 -0.00073 2.06538 R23 2.06038 -0.00043 0.00000 -0.00124 -0.00124 2.05914 R24 2.63452 0.00043 0.00000 0.00093 0.00093 2.63545 R25 2.63804 0.00065 0.00000 0.00144 0.00144 2.63948 R26 2.06133 0.00005 0.00000 0.00014 0.00014 2.06148 R27 2.06568 -0.00008 0.00000 -0.00022 -0.00022 2.06546 R28 2.06574 -0.00013 0.00000 -0.00037 -0.00037 2.06537 R29 2.61575 0.00014 0.00000 0.00026 0.00026 2.61602 R30 2.62755 0.00027 0.00000 0.00060 0.00060 2.62815 R31 2.04914 -0.00008 0.00000 -0.00024 -0.00024 2.04890 R32 2.59387 -0.00004 0.00000 -0.00022 -0.00022 2.59365 R33 2.77692 0.00017 0.00000 0.00048 0.00048 2.77740 R34 2.62085 0.00005 0.00000 0.00007 0.00007 2.62092 R35 2.04709 0.00016 0.00000 0.00045 0.00045 2.04754 R36 2.61905 0.00015 0.00000 0.00030 0.00030 2.61935 R37 2.04857 0.00016 0.00000 0.00045 0.00045 2.04903 R38 2.04356 -0.00005 0.00000 -0.00013 -0.00013 2.04343 R39 2.04174 0.00030 0.00000 0.00082 0.00082 2.04256 R40 2.64811 0.00111 0.00000 0.00245 0.00245 2.65056 R41 2.64814 0.00148 0.00000 0.00323 0.00323 2.65138 R42 2.04310 0.00031 0.00000 0.00087 0.00087 2.04398 R43 2.61627 -0.00025 0.00000 -0.00051 -0.00051 2.61576 R44 2.05133 -0.00034 0.00000 -0.00097 -0.00097 2.05037 R45 2.61800 -0.00045 0.00000 -0.00096 -0.00096 2.61704 R46 2.04966 -0.00040 0.00000 -0.00113 -0.00113 2.04852 R47 2.64823 0.00115 0.00000 0.00255 0.00255 2.65078 R48 2.05015 -0.00005 0.00000 -0.00014 -0.00014 2.05001 R49 2.64650 0.00079 0.00000 0.00174 0.00174 2.64825 R50 2.05036 0.00003 0.00000 0.00008 0.00008 2.05044 R51 2.70157 -0.00110 0.00000 -0.00266 -0.00266 2.69891 A1 1.56032 0.00108 0.00000 0.00324 0.00325 1.56357 A2 1.87396 -0.00033 0.00000 -0.00206 -0.00206 1.87190 A3 2.09556 -0.00024 0.00000 -0.00060 -0.00060 2.09496 A4 1.90908 0.00064 0.00000 0.00203 0.00203 1.91111 A5 2.27737 -0.00040 0.00000 -0.00123 -0.00123 2.27614 A6 1.95873 -0.00076 0.00000 -0.00164 -0.00164 1.95710 A7 1.79064 0.00154 0.00000 0.00525 0.00525 1.79589 A8 1.78865 0.00135 0.00000 0.00742 0.00742 1.79607 A9 1.87348 0.00070 0.00000 0.00657 0.00657 1.88004 A10 1.90481 -0.00010 0.00000 -0.00019 -0.00020 1.90461 A11 1.93303 -0.00052 0.00000 -0.00531 -0.00531 1.92773 A12 1.91957 -0.00029 0.00000 -0.00017 -0.00017 1.91940 A13 1.90513 -0.00017 0.00000 -0.00126 -0.00126 1.90387 A14 1.92710 0.00038 0.00000 0.00052 0.00052 1.92762 A15 1.93693 0.00031 0.00000 0.00440 0.00437 1.94130 A16 1.96540 0.00032 0.00000 0.00602 0.00599 1.97139 A17 1.85632 -0.00017 0.00000 -0.00330 -0.00329 1.85304 A18 1.91796 -0.00011 0.00000 0.00256 0.00252 1.92048 A19 1.90852 -0.00034 0.00000 -0.00784 -0.00784 1.90068 A20 1.87610 -0.00004 0.00000 -0.00277 -0.00277 1.87334 A21 1.94500 -0.00055 0.00000 -0.00227 -0.00227 1.94273 A22 1.89565 -0.00036 0.00000 -0.00550 -0.00550 1.89015 A23 1.87947 0.00028 0.00000 0.00232 0.00232 1.88179 A24 1.88982 0.00061 0.00000 0.00388 0.00387 1.89369 A25 1.94423 0.00027 0.00000 0.00349 0.00349 1.94772 A26 1.90900 -0.00029 0.00000 -0.00225 -0.00226 1.90674 A27 2.15069 -0.00048 0.00000 -0.00198 -0.00198 2.14871 A28 2.10299 0.00047 0.00000 0.00179 0.00179 2.10478 A29 2.02946 0.00001 0.00000 0.00019 0.00019 2.02965 A30 1.91592 0.00096 0.00000 0.00684 0.00684 1.92276 A31 1.93131 0.00001 0.00000 -0.00033 -0.00034 1.93097 A32 1.92226 -0.00023 0.00000 -0.00195 -0.00195 1.92031 A33 1.90189 -0.00040 0.00000 -0.00150 -0.00151 1.90038 A34 1.89833 -0.00029 0.00000 -0.00105 -0.00105 1.89728 A35 1.89358 -0.00007 0.00000 -0.00212 -0.00213 1.89145 A36 1.98284 -0.00051 0.00000 -0.00143 -0.00144 1.98140 A37 2.11182 -0.00014 0.00000 -0.00092 -0.00094 2.11088 A38 2.18839 0.00064 0.00000 0.00217 0.00215 2.19054 A39 2.08245 -0.00007 0.00000 -0.00031 -0.00032 2.08213 A40 2.04216 0.00010 0.00000 0.00039 0.00038 2.04254 A41 2.15857 -0.00003 0.00000 -0.00007 -0.00008 2.15850 A42 2.13338 0.00006 0.00000 0.00045 0.00045 2.13383 A43 2.04931 0.00070 0.00000 0.00436 0.00436 2.05366 A44 2.10046 -0.00076 0.00000 -0.00477 -0.00478 2.09568 A45 1.99944 0.00023 0.00000 0.00103 0.00102 2.00046 A46 2.07244 0.00127 0.00000 0.00504 0.00504 2.07748 A47 2.21128 -0.00151 0.00000 -0.00604 -0.00604 2.20524 A48 2.05011 -0.00026 0.00000 -0.00124 -0.00124 2.04887 A49 2.11175 -0.00011 0.00000 -0.00087 -0.00087 2.11088 A50 2.12132 0.00037 0.00000 0.00211 0.00211 2.12343 A51 2.06917 -0.00048 0.00000 -0.00207 -0.00207 2.06710 A52 2.12364 -0.00013 0.00000 -0.00123 -0.00123 2.12241 A53 2.09038 0.00060 0.00000 0.00330 0.00330 2.09368 A54 1.93009 -0.00149 0.00000 -0.00610 -0.00611 1.92398 A55 2.14286 0.00047 0.00000 0.00134 0.00134 2.14420 A56 2.21022 0.00102 0.00000 0.00477 0.00477 2.21499 A57 1.92342 -0.00004 0.00000 -0.00119 -0.00120 1.92223 A58 2.10918 -0.00021 0.00000 -0.00082 -0.00082 2.10836 A59 2.25056 0.00025 0.00000 0.00201 0.00201 2.25258 A60 2.07039 -0.00020 0.00000 -0.00078 -0.00078 2.06962 A61 2.08713 -0.00049 0.00000 -0.00196 -0.00196 2.08517 A62 2.12566 0.00069 0.00000 0.00274 0.00274 2.12840 A63 2.12897 -0.00130 0.00000 -0.00523 -0.00523 2.12374 A64 2.08072 0.00119 0.00000 0.00471 0.00471 2.08542 A65 2.07349 0.00011 0.00000 0.00053 0.00052 2.07402 A66 2.00625 -0.00204 0.00000 -0.00856 -0.00856 1.99769 A67 2.12191 0.00082 0.00000 0.00307 0.00307 2.12498 A68 2.15501 0.00121 0.00000 0.00549 0.00549 2.16050 A69 2.10943 -0.00016 0.00000 -0.00057 -0.00058 2.10885 A70 2.09893 0.00032 0.00000 0.00177 0.00177 2.10070 A71 2.07479 -0.00016 0.00000 -0.00118 -0.00118 2.07361 A72 2.10742 0.00039 0.00000 0.00182 0.00182 2.10924 A73 2.06836 0.00068 0.00000 0.00451 0.00451 2.07288 A74 2.10740 -0.00107 0.00000 -0.00634 -0.00634 2.10106 A75 2.09296 -0.00054 0.00000 -0.00224 -0.00224 2.09072 A76 2.10259 -0.00042 0.00000 -0.00316 -0.00316 2.09943 A77 2.08763 0.00096 0.00000 0.00540 0.00540 2.09303 A78 2.09458 -0.00100 0.00000 -0.00443 -0.00443 2.09015 A79 2.10133 0.00003 0.00000 -0.00073 -0.00073 2.10061 A80 2.08727 0.00097 0.00000 0.00516 0.00516 2.09243 A81 2.08848 0.00119 0.00000 0.00490 0.00490 2.09338 A82 2.09534 -0.00034 0.00000 -0.00143 -0.00143 2.09391 A83 2.09936 -0.00085 0.00000 -0.00347 -0.00347 2.09589 A84 3.14030 0.00005 0.00000 0.00264 0.00264 3.14294 A85 3.14115 -0.00001 0.00000 -0.00036 -0.00036 3.14079 D1 0.00632 -0.00003 0.00000 -0.00049 -0.00049 0.00583 D2 3.13092 -0.00016 0.00000 -0.01103 -0.01101 3.11991 D3 -0.00505 0.00005 0.00000 0.00241 0.00242 -0.00264 D4 3.13116 0.00003 0.00000 0.00145 0.00145 3.13260 D5 -2.77765 -0.00050 0.00000 -0.02840 -0.02841 -2.80606 D6 -0.69782 -0.00050 0.00000 -0.02495 -0.02495 -0.72277 D7 1.42727 -0.00042 0.00000 -0.02784 -0.02783 1.39944 D8 3.09855 -0.00005 0.00000 -0.00160 -0.00162 3.09693 D9 0.00350 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-0.00413 -3.14115 D28 -0.00813 0.00000 0.00000 -0.00018 -0.00017 -0.00831 D29 3.13947 -0.00000 0.00000 0.00028 0.00028 3.13976 D30 -0.88945 -0.00023 0.00000 -0.05729 -0.05730 -0.94675 D31 1.26897 0.00009 0.00000 -0.04617 -0.04615 1.22282 D32 -2.96362 0.00011 0.00000 -0.04829 -0.04829 -3.01191 D33 -2.95978 -0.00036 0.00000 -0.06081 -0.06082 -3.02060 D34 -0.80135 -0.00003 0.00000 -0.04968 -0.04967 -0.85102 D35 1.24924 -0.00001 0.00000 -0.05181 -0.05181 1.19743 D36 1.20666 -0.00055 0.00000 -0.06054 -0.06055 1.14610 D37 -2.91811 -0.00022 0.00000 -0.04941 -0.04940 -2.96751 D38 -0.86752 -0.00020 0.00000 -0.05154 -0.05154 -0.91906 D39 1.17721 -0.00068 0.00000 -0.05290 -0.05290 1.12430 D40 -0.90664 -0.00030 0.00000 -0.04724 -0.04724 -0.95388 D41 -3.00648 -0.00051 0.00000 -0.04911 -0.04911 -3.05559 D42 -3.05502 -0.00006 0.00000 -0.04515 -0.04516 -3.10018 D43 1.14432 0.00031 0.00000 -0.03949 -0.03949 1.10483 D44 -0.95553 0.00011 0.00000 -0.04136 -0.04136 -0.99689 D45 -0.95147 -0.00021 0.00000 -0.04650 -0.04650 -0.99797 D46 -3.03532 0.00017 0.00000 -0.04084 -0.04083 -3.07615 D47 1.14802 -0.00004 0.00000 -0.04271 -0.04271 1.10532 D48 -3.07255 -0.00008 0.00000 -0.07263 -0.07263 3.13800 D49 0.07871 -0.00007 0.00000 -0.07243 -0.07243 0.00628 D50 1.15157 -0.00052 0.00000 -0.07673 -0.07674 1.07484 D51 -1.98035 -0.00051 0.00000 -0.07653 -0.07653 -2.05688 D52 -0.96060 -0.00029 0.00000 -0.07604 -0.07604 -1.03664 D53 2.19066 -0.00029 0.00000 -0.07584 -0.07584 2.11483 D54 1.12121 0.00029 0.00000 0.01081 0.01081 1.13203 D55 -0.97864 0.00016 0.00000 0.00847 0.00847 -0.97017 D56 -3.07223 0.00040 0.00000 0.01259 0.01259 -3.05964 D57 -1.06412 -0.00026 0.00000 -0.00193 -0.00193 -1.06605 D58 3.11922 -0.00040 0.00000 -0.00428 -0.00428 3.11494 D59 1.02562 -0.00016 0.00000 -0.00016 -0.00016 1.02546 D60 -3.11952 0.00006 0.00000 0.00459 0.00459 -3.11493 D61 1.06382 -0.00008 0.00000 0.00225 0.00224 1.06606 D62 -1.02978 0.00016 0.00000 0.00637 0.00636 -1.02341 D63 1.93447 -0.00013 0.00000 0.00065 0.00065 1.93511 D64 -1.22622 -0.00029 0.00000 -0.01124 -0.01125 -1.23747 D65 -2.17980 0.00043 0.00000 0.01265 0.01265 -2.16715 D66 0.94269 0.00027 0.00000 0.00076 0.00076 0.94345 D67 -0.10438 -0.00007 0.00000 0.00303 0.00303 -0.10135 D68 3.01811 -0.00023 0.00000 -0.00886 -0.00886 3.00925 D69 0.00455 -0.00018 0.00000 -0.00781 -0.00781 -0.00326 D70 -3.13730 -0.00003 0.00000 -0.00124 -0.00124 -3.13854 D71 3.13685 -0.00018 0.00000 -0.00800 -0.00800 3.12885 D72 -0.00500 -0.00003 0.00000 -0.00143 -0.00143 -0.00643 D73 3.13627 0.00004 0.00000 0.00173 0.00173 3.13800 D74 0.00402 -0.00008 0.00000 -0.00353 -0.00354 0.00048 D75 0.00370 0.00004 0.00000 0.00193 0.00193 0.00563 D76 -3.12855 -0.00007 0.00000 -0.00333 -0.00334 -3.13189 D77 -3.13945 0.00016 0.00000 0.00683 0.00683 -3.13262 D78 0.00249 0.00013 0.00000 0.00553 0.00553 0.00801 D79 0.00240 0.00001 0.00000 0.00040 0.00040 0.00280 D80 -3.13885 -0.00002 0.00000 -0.00091 -0.00091 -3.13976 D81 0.00004 -0.00003 0.00000 -0.00141 -0.00141 -0.00137 D82 -3.14146 -0.00003 0.00000 -0.00116 -0.00116 3.14057 D83 3.13202 0.00009 0.00000 0.00405 0.00403 3.13606 D84 -0.00947 0.00010 0.00000 0.00430 0.00429 -0.00519 D85 0.00311 -0.00007 0.00000 -0.00390 -0.00390 -0.00079 D86 -3.13254 -0.00005 0.00000 -0.00282 -0.00282 -3.13535 D87 3.13681 0.00001 0.00000 0.00061 0.00060 3.13740 D88 0.00116 0.00003 0.00000 0.00169 0.00168 0.00284 D89 -3.02455 0.00000 0.00000 -0.00067 -0.00067 -3.02521 D90 0.11840 -0.00001 0.00000 -0.00123 -0.00123 0.11717 D91 0.12524 -0.00007 0.00000 -0.00532 -0.00532 0.11992 D92 -3.01500 -0.00008 0.00000 -0.00589 -0.00589 -3.02089 D93 3.14118 0.00002 0.00000 0.00078 0.00077 -3.14123 D94 0.00172 0.00000 0.00000 0.00021 0.00021 0.00193 D95 -0.00075 0.00005 0.00000 0.00209 0.00209 0.00134 D96 -3.14021 0.00003 0.00000 0.00152 0.00153 -3.13869 D97 3.14085 -0.00001 0.00000 -0.00029 -0.00029 3.14057 D98 -0.00289 0.00001 0.00000 0.00028 0.00028 -0.00261 D99 -0.00083 -0.00001 0.00000 -0.00053 -0.00054 -0.00137 D100 3.13861 0.00000 0.00000 0.00004 0.00003 3.13865 D101 -3.13432 -0.00002 0.00000 -0.00110 -0.00110 -3.13542 D102 0.01746 -0.00006 0.00000 -0.00291 -0.00290 0.01456 D103 0.00592 -0.00001 0.00000 -0.00054 -0.00054 0.00539 D104 -3.12548 -0.00005 0.00000 -0.00234 -0.00234 -3.12782 D105 3.13512 0.00003 0.00000 0.00157 0.00157 3.13669 D106 -0.00462 0.00004 0.00000 0.00171 0.00171 -0.00291 D107 -0.00517 0.00002 0.00000 0.00103 0.00103 -0.00414 D108 3.13828 0.00003 0.00000 0.00117 0.00117 3.13945 D109 -0.00261 -0.00001 0.00000 -0.00035 -0.00034 -0.00296 D110 -3.13966 -0.00002 0.00000 -0.00081 -0.00081 -3.14047 D111 3.12893 0.00003 0.00000 0.00145 0.00145 3.13038 D112 -0.00812 0.00002 0.00000 0.00098 0.00098 -0.00713 D113 0.00112 -0.00001 0.00000 -0.00064 -0.00064 0.00048 D114 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D115 3.14081 -0.00002 0.00000 -0.00077 -0.00077 3.14005 D116 0.00026 -0.00000 0.00000 -0.00012 -0.00012 0.00014 D117 -0.00153 0.00002 0.00000 0.00074 0.00074 -0.00079 D118 -3.14100 0.00000 0.00000 -0.00002 -0.00003 -3.14102 D119 3.13555 0.00002 0.00000 0.00118 0.00118 3.13673 D120 -0.00392 0.00001 0.00000 0.00042 0.00042 -0.00350 D121 0.00227 -0.00000 0.00000 -0.00025 -0.00025 0.00202 D122 -3.14145 0.00001 0.00000 0.00052 0.00052 -3.14093 D123 -3.14035 -0.00002 0.00000 -0.00090 -0.00090 -3.14124 D124 -0.00088 -0.00000 0.00000 -0.00013 -0.00013 -0.00101 Item Value Threshold Converged? Maximum Force 0.003751 0.000002 NO RMS Force 0.000642 0.000001 NO Maximum Displacement 0.444106 0.000006 NO RMS Displacement 0.078344 0.000004 NO Predicted change in Energy=-3.611485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765743 -1.690459 2.600720 2 9 0 -3.566672 -1.250399 1.706390 3 9 0 -6.976257 -1.148952 -1.491348 4 8 0 -0.865262 0.294620 -1.214404 5 7 0 -2.119994 2.053552 0.728462 6 7 0 1.540444 -1.018302 0.255292 7 7 0 -1.740813 2.750489 -0.363922 8 7 0 -3.470383 3.770572 0.650788 9 7 0 8.619578 0.947505 -1.721208 10 6 0 -1.562145 -0.206245 -0.103521 11 6 0 -0.893538 -1.556727 0.307752 12 6 0 -1.460245 0.808977 1.058351 13 6 0 -3.030599 -0.462903 -0.463352 14 6 0 -0.825291 -2.524026 -0.875564 15 6 0 0.475730 -1.375637 0.905270 16 6 0 -3.960951 -0.966243 0.445530 17 6 0 -3.501899 -0.206140 -1.752872 18 6 0 2.650519 -0.964080 1.067914 19 6 0 -5.287993 -1.205552 0.132357 20 6 0 -4.825067 -0.430124 -2.117927 21 6 0 -3.152086 2.673797 1.319228 22 6 0 2.416736 -1.298826 2.378276 23 6 0 -5.698222 -0.926850 -1.162869 24 6 0 3.940319 -0.564187 0.487716 25 6 0 -2.583914 3.769548 -0.371273 26 6 0 5.130491 -0.621940 1.227642 27 6 0 3.989885 -0.111206 -0.839270 28 6 0 6.334594 -0.234034 0.665787 29 6 0 5.188959 0.278113 -1.412458 30 6 0 6.370403 0.219862 -0.660996 31 6 0 7.610747 0.620407 -1.244837 32 1 0 -1.533073 -1.989765 1.083239 33 1 0 -0.403812 1.019204 1.243558 34 1 0 -1.914719 0.422102 1.970010 35 1 0 -0.170159 -2.124236 -1.650808 36 1 0 -1.819600 -2.683731 -1.300397 37 1 0 -0.431694 -3.489446 -0.547568 38 1 0 -1.066483 1.247723 -1.276725 39 1 0 -2.795018 0.177057 -2.480220 40 1 0 -5.973901 -1.596265 0.874567 41 1 0 -5.179834 -0.226131 -3.122033 42 1 0 -3.624986 2.300240 2.217062 43 1 0 3.109477 -1.329795 3.207398 44 1 0 -2.547671 4.532773 -1.136836 45 1 0 5.122753 -0.980389 2.251700 46 1 0 3.069726 -0.068908 -1.410797 47 1 0 7.250046 -0.283272 1.245751 48 1 0 5.217726 0.629047 -2.438782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445593 0.000000 3 F 8.773643 4.675584 0.000000 4 O 4.599553 4.267989 6.285288 0.000000 5 N 5.084334 3.737019 6.226305 2.905671 0.000000 6 N 2.559881 5.314338 8.694942 3.109855 4.801978 7 N 5.898639 4.860767 6.624696 2.742481 1.350112 8 N 7.181216 5.131638 6.409494 4.727350 2.185804 9 N 9.344552 12.848498 15.737790 9.520783 11.070802 10 C 3.864566 2.895542 5.668101 1.403771 2.471857 11 C 2.833514 3.032436 6.356297 2.396924 3.836054 12 C 3.685255 3.016291 6.384421 2.404992 1.446743 13 C 5.030670 2.369663 4.134689 2.413836 2.929534 14 C 3.912898 3.975397 6.332803 2.839221 5.020296 15 C 1.748649 4.122923 7.831173 3.013476 4.304461 16 C 5.245090 1.351284 3.588446 3.732083 3.548004 17 C 6.274531 3.614024 3.609495 2.737254 3.629447 18 C 2.535646 6.256444 9.962872 4.376531 5.655009 19 C 6.555583 2.332925 2.343044 4.860537 4.584028 20 C 7.423694 4.108749 2.353069 4.125732 4.646289 21 C 6.003193 3.964982 6.094016 4.160449 1.341238 22 C 1.711326 6.021208 10.159959 5.120345 5.877266 23 C 7.518680 3.588989 1.338133 4.985193 5.026296 24 C 3.976331 7.636162 11.109918 5.169950 6.605900 25 C 7.061488 5.521083 6.688713 3.967336 2.090282 26 C 4.698734 8.732972 12.419501 6.538558 7.744481 27 C 4.972189 8.054793 11.034418 4.886499 6.668926 28 C 6.072663 10.007543 13.515512 7.460062 8.758827 29 C 6.288538 9.419375 12.248886 6.057482 7.820263 30 C 6.760201 10.320447 13.442338 7.257182 8.796582 31 C 8.184283 11.710864 14.695988 8.482322 10.031706 32 H 2.770720 2.251778 6.079779 3.308104 4.101068 33 H 3.248387 3.920330 7.441616 2.603754 2.068933 34 H 3.470675 2.365524 6.329958 3.355309 2.060390 35 H 4.374880 4.854964 6.877468 2.554307 5.188131 36 H 4.784276 3.761312 5.383597 3.128694 5.162204 37 H 3.818629 4.463378 7.014267 3.866756 5.933248 38 H 5.198514 4.624990 6.380873 0.976104 2.404168 39 H 6.479397 4.490076 4.496546 2.310858 3.777900 40 H 6.957821 2.570274 2.608133 5.834160 5.309906 41 H 8.381172 5.192792 2.595741 4.746131 5.420875 42 H 5.945702 3.587649 6.072911 4.838755 2.131147 43 H 2.447697 6.843265 11.128025 6.163571 6.703695 44 H 7.979765 6.524367 7.212493 4.560532 3.131897 45 H 4.428266 8.710704 12.665893 7.035329 7.998902 46 H 4.902043 7.426610 10.104195 3.956622 6.001205 47 H 6.772171 10.869632 14.513056 8.499680 9.670883 48 H 7.113146 9.893453 12.359293 6.213991 8.118053 6 7 8 9 10 6 N 0.000000 7 N 5.035262 0.000000 8 N 6.942487 2.249804 0.000000 9 N 7.608225 10.603334 12.639749 0.000000 10 C 3.227111 2.973552 4.474978 10.373791 0.000000 11 C 2.493376 4.440848 5.927725 10.044264 1.562044 12 C 3.603886 2.423025 3.602473 10.456959 1.546288 13 C 4.660403 3.464004 4.399663 11.802461 1.533528 14 C 3.023697 5.377775 6.996300 10.098129 2.551687 15 C 1.297604 4.852713 6.489995 8.866658 2.556965 16 C 5.504930 4.404352 4.766571 12.908404 2.575524 17 C 5.487946 3.711099 4.646806 12.176293 2.546174 18 C 1.376794 5.927223 7.749604 6.860250 4.437692 19 C 6.832110 5.336575 5.322995 14.194784 3.864737 20 C 6.818934 4.765024 5.210259 13.520863 3.841174 21 C 6.064931 2.197854 1.323269 12.279919 3.584239 22 C 2.313795 6.418865 7.958718 7.767047 4.815033 23 C 7.376845 5.460973 5.506214 14.450757 4.329969 24 C 2.453496 6.632317 8.586923 5.390735 5.545701 25 C 6.350309 1.322631 1.352936 11.632046 4.113713 26 C 3.740455 7.818004 9.674811 4.830384 6.836386 27 C 2.832075 6.423095 8.540730 4.830398 5.601374 28 C 4.875188 8.670634 10.591255 3.509264 7.934173 29 C 4.215891 7.431945 9.562345 3.508926 6.893861 30 C 5.069628 8.502008 10.543689 2.590812 7.963520 31 C 6.464079 9.631456 11.675118 1.162611 9.280512 32 H 3.328025 4.960589 6.092755 10.934753 2.142472 33 H 2.984667 2.714574 4.162363 9.498239 2.158259 34 H 4.117423 3.301343 3.920802 11.174639 2.195144 35 H 2.789708 5.280718 7.137057 9.311285 2.830267 36 H 4.060014 5.514883 6.941918 11.060714 2.763463 37 H 3.261972 6.378425 7.961002 10.148374 3.500643 38 H 3.778627 1.883145 3.982312 9.700901 1.932903 39 H 5.263852 3.494655 4.813800 11.465719 2.704736 40 H 7.561939 6.192507 5.926264 15.039230 4.727832 41 H 7.562803 5.319239 5.755870 13.919896 4.711633 42 H 6.445381 3.227121 2.153832 12.933261 3.990350 43 H 3.357652 7.275188 8.708878 7.735534 5.835118 44 H 7.033146 2.103557 2.151266 11.743215 4.949474 45 H 4.101221 8.238293 9.948695 5.632812 7.129812 46 H 2.452733 5.673291 7.859056 5.650692 4.814775 47 H 5.841304 9.624464 11.476726 3.491888 8.915221 48 H 4.847081 7.564842 9.741553 3.491265 7.219266 11 12 13 14 15 11 C 0.000000 12 C 2.545802 0.000000 13 C 2.521524 2.529678 0.000000 14 C 1.529889 3.905394 3.046560 0.000000 15 C 1.504897 2.923007 3.873055 2.486528 0.000000 16 C 3.126768 3.127377 1.394622 3.742237 4.479186 17 C 3.588008 3.619639 1.396751 3.647807 4.924934 18 C 3.672794 4.476852 5.905172 4.276891 2.219355 19 C 4.411952 4.423510 2.449943 4.761300 5.817803 20 C 4.755006 4.790213 2.441067 4.682531 6.175125 21 C 4.901168 2.531390 3.609880 6.103150 5.452552 22 C 3.912991 4.606085 6.200571 4.753875 2.437858 23 C 5.064037 5.089928 2.796567 5.136047 6.526584 24 C 4.937985 5.601545 7.036227 5.330154 3.582761 25 C 5.629178 3.474398 4.256953 6.554093 6.120777 26 C 6.165140 6.746406 8.335955 6.596419 4.726392 27 C 5.220441 5.843938 7.039332 5.385994 4.122073 28 C 7.356874 7.874103 9.435793 7.673577 5.973851 29 C 6.581985 7.113271 8.307288 6.656684 5.506475 30 C 7.540529 8.038797 9.427834 7.704088 6.304440 31 C 8.914780 9.360723 10.724855 9.010580 7.714636 32 H 1.094490 2.799800 2.639287 2.150186 2.108108 33 H 2.784059 1.092954 3.465573 4.150036 2.573576 34 H 2.778790 1.089651 2.819516 4.238374 3.174868 35 H 2.163632 4.196142 3.514569 1.090887 2.740640 36 H 2.171145 4.229874 2.664439 1.092995 3.441601 37 H 2.163394 4.702481 3.990158 1.092948 2.720725 38 H 3.225743 2.408346 2.728657 3.800683 3.744535 39 H 3.793998 3.834374 2.129038 3.708180 4.956833 40 H 5.112038 5.117817 3.426012 5.516510 6.453477 41 H 5.648561 5.690554 3.426931 5.411930 7.037467 42 H 5.097300 2.872731 3.895238 6.377787 5.661161 43 H 4.948087 5.484077 7.206000 5.794753 3.498359 44 H 6.473407 4.457353 5.063949 7.268649 6.944095 45 H 6.348768 6.925444 8.609091 6.895057 4.854267 46 H 4.568859 5.233356 6.186020 4.635217 3.714904 47 H 8.295751 8.780507 10.423289 8.644769 6.870265 48 H 7.047596 7.540399 8.551581 6.993109 6.139052 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.640701 6.810547 0.000000 19 C 1.384336 2.782632 7.997096 0.000000 20 C 2.757795 1.390759 8.143653 2.424740 0.000000 21 C 3.829817 4.225423 6.853286 4.584769 4.924147 22 C 6.672407 7.300040 1.372501 8.025939 8.568209 23 C 2.367828 2.385658 8.641717 1.386929 1.386100 24 C 7.911606 7.780427 1.469737 9.257395 9.145455 25 C 4.999111 4.307853 7.202623 5.684831 5.070583 26 C 9.131515 9.141910 2.508552 10.492143 10.504417 27 C 8.099234 7.547880 2.481662 9.392585 8.912915 28 C 10.323899 10.129525 3.777179 11.675312 11.503285 29 C 9.419203 8.710992 3.760181 10.693653 10.063796 30 C 10.457921 9.941630 4.269470 11.771975 11.308566 31 C 11.801652 11.154917 5.697655 13.099934 12.510610 32 H 2.710878 3.886016 4.307518 3.952036 4.849451 33 H 4.151155 4.480870 3.645984 5.480833 5.740003 34 H 2.904928 4.095568 4.855582 4.171954 5.089955 35 H 4.483936 3.845777 4.085785 5.496897 4.975579 36 H 3.253215 3.028749 5.343039 4.033304 3.844468 37 H 4.450669 4.653925 4.299685 5.409446 5.579176 38 H 4.030602 2.876053 4.919910 5.081851 4.201160 39 H 3.350604 1.084230 6.598888 3.866793 2.149657 40 H 2.152433 3.866093 8.649720 1.083514 3.410971 41 H 3.841998 2.165749 8.911490 3.400296 1.084297 42 H 3.731100 4.696538 7.166470 4.404789 5.261864 43 H 7.599410 8.341293 2.218509 8.943646 9.598202 44 H 5.894100 4.873124 7.880196 6.484488 5.547920 45 H 9.261540 9.540475 2.741086 10.626661 10.879134 46 H 7.326771 6.581952 2.668533 8.574657 7.934625 47 H 11.260251 11.162527 4.653039 12.621119 12.535719 48 H 9.752554 8.786345 4.628771 10.970261 10.103588 21 22 23 24 25 21 C 0.000000 22 C 6.922073 0.000000 23 C 5.060462 8.861751 0.000000 24 C 7.840801 2.536773 9.785573 0.000000 25 C 2.093151 7.632492 5.690492 7.879387 0.000000 26 C 8.914671 3.024334 11.093627 1.402617 9.019631 27 C 7.963861 3.773307 9.727765 1.403048 7.648143 28 C 9.943820 4.406360 12.190679 2.423481 9.830766 29 C 9.098045 4.953950 10.956502 2.424713 8.584389 30 C 10.030995 5.212971 12.133364 2.799924 9.636596 31 C 11.252973 6.617261 13.398858 4.228125 10.705667 32 H 4.942236 4.213729 4.850078 5.687262 6.032376 33 H 3.208802 3.823132 6.132601 4.685072 3.863278 34 H 2.650419 4.678652 5.094065 6.119758 4.139422 35 H 6.382329 4.858688 5.677262 4.889077 6.496161 36 H 6.110732 5.779026 4.260194 6.392690 6.564469 37 H 6.990781 4.633890 5.889127 5.361292 7.573382 38 H 3.622484 5.654800 5.118080 5.609309 3.079292 39 H 4.560373 7.276373 3.373814 7.397490 4.171116 40 H 5.137488 8.529502 2.162235 9.975299 6.468081 41 H 5.678569 9.439913 2.144308 9.814365 5.501903 42 H 1.081335 7.034322 5.112373 8.272208 3.153121 43 H 7.668187 1.080875 9.840588 2.945017 8.439483 44 H 3.139006 8.426678 6.303502 8.409054 1.081625 45 H 9.093708 2.727627 11.347055 2.164027 9.425211 46 H 7.327100 4.036851 8.813311 2.146529 6.912163 47 H 10.814527 5.067035 13.186102 3.407025 10.758572 48 H 9.399861 5.896294 11.099851 3.408808 8.660423 26 27 28 29 30 26 C 0.000000 27 C 2.415360 0.000000 28 C 1.384203 2.788897 0.000000 29 C 2.789918 1.384880 2.427731 0.000000 30 C 2.411009 2.410032 1.402732 1.401392 0.000000 31 C 3.715945 3.716232 2.451350 2.451595 1.428202 32 H 6.804035 6.142320 8.071992 7.520471 8.389859 33 H 5.772531 4.992050 6.878266 6.235601 7.082108 34 H 7.160735 6.560550 8.377510 7.869184 8.695190 35 H 6.216049 4.692212 7.159001 5.877775 7.018082 36 H 7.677612 6.370293 8.738294 7.609532 8.712969 37 H 6.504757 5.572069 7.606089 6.821603 7.748571 38 H 6.940461 5.254037 7.793902 6.331597 7.532788 39 H 8.786372 6.986466 9.665204 8.055694 9.344321 40 H 11.152645 10.218594 12.385407 11.547866 12.571320 41 H 11.197283 9.450288 12.121456 10.520873 11.817934 42 H 9.283129 8.552339 10.393375 9.744128 10.607497 43 H 2.916332 4.316898 4.249925 5.315326 5.291460 44 H 9.545470 8.024631 10.240436 8.833659 9.917643 45 H 1.085007 3.404845 2.130898 3.874825 3.388367 46 H 3.393223 1.084031 3.872833 2.147458 3.397066 47 H 2.146517 3.873703 1.084820 3.410178 2.159306 48 H 3.874951 2.148024 3.410374 1.085045 2.157920 31 32 33 34 35 31 C 0.000000 32 H 9.789912 0.000000 33 H 8.401446 3.217892 0.000000 34 H 10.055300 2.597907 1.779635 0.000000 35 H 8.260773 3.057880 4.279389 4.757904 0.000000 36 H 9.992590 2.499081 4.710402 4.511186 1.776648 37 H 9.058583 2.474189 4.851477 4.882394 1.774637 38 H 8.699935 4.033419 2.615948 3.455784 3.509052 39 H 10.488216 4.357277 4.504842 4.543073 3.588002 40 H 13.926527 4.463108 6.164635 4.663771 6.351353 41 H 12.955286 5.838971 6.589357 6.083591 5.555551 42 H 11.876375 4.905691 3.600657 2.552147 6.817055 43 H 6.624735 5.147901 4.660221 5.462858 5.915177 44 H 10.886309 6.964312 4.754742 5.191409 7.087489 45 H 4.580222 6.832581 5.963023 7.181388 6.674794 46 H 4.596038 5.576349 4.505003 6.042816 3.844325 47 H 2.673905 8.948838 7.763890 9.220359 8.175491 48 H 2.674347 8.052087 6.731533 8.387612 6.101703 36 37 38 39 40 36 H 0.000000 37 H 1.772629 0.000000 38 H 4.003008 4.834811 0.000000 39 H 3.244616 4.771131 2.362743 0.000000 40 H 4.813654 6.026828 6.066224 4.950208 0.000000 41 H 4.544153 6.310462 4.743107 2.502365 4.298909 42 H 6.361753 7.166642 4.456487 5.221227 4.743674 43 H 6.815362 5.594975 6.647526 8.335626 9.381943 44 H 7.254982 8.317487 3.606249 4.564878 7.304101 45 H 7.982169 6.706947 7.464644 9.296335 11.198728 46 H 5.545718 4.970431 4.342778 5.966522 9.452136 47 H 9.721294 8.514967 8.824482 10.723715 13.294152 48 H 7.860940 7.242556 6.420625 8.025589 11.882037 41 42 43 44 45 41 H 0.000000 42 H 6.107867 0.000000 43 H 10.487728 7.714332 0.000000 44 H 5.789340 4.170545 9.232843 0.000000 45 H 11.644278 9.342733 2.255820 10.035563 0.000000 46 H 8.426641 7.974547 4.787394 7.266751 4.296464 47 H 13.175079 11.219817 4.699743 11.174357 2.454238 48 H 10.455018 10.132291 6.337281 8.788374 4.959832 46 47 48 46 H 0.000000 47 H 4.957648 0.000000 48 H 2.481492 4.305629 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2715477 0.0628211 0.0596943 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.2616312749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.011193 -0.010982 -0.011890 Rot= 0.999999 0.000876 0.000185 -0.000713 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2850 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2826 2637. Error on total polarization charges = 0.01055 SCF Done: E(RPBE1PBE) = -1793.75078820 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000102587 -0.000002120 -0.000361899 2 9 -0.000563400 0.001075897 -0.000239606 3 9 -0.000781059 -0.000159542 -0.000205819 4 8 0.000766914 -0.002614694 0.000143848 5 7 -0.000472122 0.000694236 0.000007957 6 7 0.000857419 0.000473826 -0.000513227 7 7 -0.000214012 0.000043895 -0.000452924 8 7 -0.000948675 0.001577770 0.000140712 9 7 0.000165280 0.000015015 -0.000018082 10 6 -0.000174626 -0.001070002 -0.000225686 11 6 -0.000068234 0.000682698 0.000096448 12 6 0.000775918 -0.000709139 -0.000630831 13 6 -0.000169275 0.000250547 -0.000264567 14 6 0.000220345 0.000398140 0.000167486 15 6 -0.000438712 -0.000028464 0.000516382 16 6 0.000258369 -0.000382791 0.000915800 17 6 0.000270239 0.000548485 0.000747260 18 6 -0.000216591 -0.000255089 -0.000518902 19 6 -0.000483524 -0.000026630 -0.000297933 20 6 -0.000569308 0.000011926 -0.000138562 21 6 0.000759931 0.000004276 -0.001356592 22 6 -0.000222460 -0.000001426 0.000274375 23 6 0.001264853 0.000263460 0.000417617 24 6 -0.000371033 0.000069795 -0.000301758 25 6 -0.000603480 -0.001099911 0.001910952 26 6 -0.000120511 -0.000022243 0.000036075 27 6 -0.000151364 -0.000359739 0.000858115 28 6 0.000243368 0.000140906 -0.000320200 29 6 0.000310383 0.000154354 -0.000277608 30 6 -0.000014349 -0.000118669 0.000367651 31 6 -0.000144434 0.000038510 -0.000123673 32 1 0.000543308 -0.000014278 -0.000457315 33 1 0.000031902 -0.000000706 0.000366123 34 1 -0.000477643 -0.000230787 0.000198237 35 1 0.000053242 -0.000104164 -0.000316859 36 1 0.000114465 -0.000044931 -0.000005445 37 1 0.000092572 -0.000020929 -0.000055352 38 1 0.000849979 0.001252152 0.000291886 39 1 -0.000364977 -0.000471458 -0.000367558 40 1 0.000069379 -0.000029834 -0.000011984 41 1 0.000126456 0.000004491 0.000052174 42 1 0.000006881 0.000150772 -0.000115491 43 1 -0.000188357 0.000020999 0.000036066 44 1 -0.000050478 -0.000147575 0.000152712 45 1 0.000055348 0.000049475 -0.000082398 46 1 -0.000034628 0.000046367 -0.000130015 47 1 -0.000066480 -0.000006869 -0.000024285 48 1 -0.000029406 -0.000046004 0.000116693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614694 RMS 0.000513681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193030 RMS 0.000526520 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.29D-05 DEPred=-3.61D-04 R=-9.10D-02 Trust test=-9.10D-02 RLast= 2.88D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00259 0.00377 0.00620 0.00719 Eigenvalues --- 0.01081 0.01168 0.01254 0.01390 0.01693 Eigenvalues --- 0.01697 0.01697 0.01697 0.01790 0.01796 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02181 0.02182 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02279 0.02285 0.02372 0.02403 Eigenvalues --- 0.02498 0.02543 0.02574 0.03707 0.04587 Eigenvalues --- 0.04835 0.05030 0.05432 0.05615 0.05688 Eigenvalues --- 0.05776 0.06470 0.06927 0.09238 0.12694 Eigenvalues --- 0.14595 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16894 Eigenvalues --- 0.16952 0.17839 0.18361 0.21556 0.22051 Eigenvalues --- 0.22361 0.22705 0.23340 0.23619 0.23792 Eigenvalues --- 0.23945 0.24080 0.24564 0.24662 0.24991 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26404 0.27573 0.28038 0.29200 Eigenvalues --- 0.29472 0.29838 0.32018 0.33306 0.34165 Eigenvalues --- 0.34431 0.34451 0.34456 0.34719 0.34822 Eigenvalues --- 0.35320 0.35398 0.35409 0.35436 0.35475 Eigenvalues --- 0.35510 0.35601 0.35808 0.35826 0.35865 Eigenvalues --- 0.35940 0.38815 0.40951 0.41655 0.42415 Eigenvalues --- 0.42834 0.43088 0.44600 0.45461 0.45478 Eigenvalues --- 0.46706 0.46742 0.47276 0.47546 0.47686 Eigenvalues --- 0.47792 0.48126 0.48241 0.48970 0.52062 Eigenvalues --- 0.52235 0.53688 0.55381 0.56696 0.58418 Eigenvalues --- 0.60952 0.65036 1.26288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.64843270D-04. DidBck=T Rises=T En-DIIS coefs: 0.48855 0.51145 Iteration 1 RMS(Cart)= 0.06663224 RMS(Int)= 0.00104654 Iteration 2 RMS(Cart)= 0.00196990 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30447 -0.00043 0.00150 -0.00345 -0.00195 3.30252 R2 3.23394 -0.00036 0.00172 -0.00374 -0.00202 3.23192 R3 2.55356 -0.00061 0.00179 -0.00389 -0.00210 2.55146 R4 2.52870 0.00082 -0.00205 0.00451 0.00246 2.53116 R5 2.65274 -0.00003 -0.00290 0.00540 0.00251 2.65525 R6 1.84457 0.00103 -0.00002 0.00096 0.00094 1.84551 R7 2.55134 -0.00061 -0.00152 0.00237 0.00085 2.55219 R8 2.73395 0.00170 -0.00063 0.00323 0.00260 2.73654 R9 2.53457 0.00021 0.00200 -0.00356 -0.00156 2.53301 R10 2.45212 0.00069 -0.00199 0.00422 0.00223 2.45434 R11 2.60176 -0.00036 -0.00161 0.00268 0.00108 2.60284 R12 2.49941 0.00047 0.00079 -0.00112 -0.00033 2.49908 R13 2.50062 -0.00016 -0.00321 0.00588 0.00267 2.50328 R14 2.55668 -0.00080 -0.00158 0.00225 0.00067 2.55735 R15 2.19702 0.00015 -0.00064 0.00127 0.00062 2.19764 R16 2.95184 -0.00089 -0.00133 0.00096 -0.00038 2.95146 R17 2.92206 0.00024 -0.00079 0.00188 0.00109 2.92315 R18 2.89795 0.00058 -0.00020 0.00131 0.00111 2.89906 R19 2.89107 0.00003 -0.00050 0.00099 0.00049 2.89156 R20 2.84384 -0.00039 -0.00125 0.00179 0.00053 2.84437 R21 2.06829 -0.00063 0.00089 -0.00253 -0.00164 2.06665 R22 2.06538 0.00009 0.00037 -0.00057 -0.00020 2.06518 R23 2.05914 0.00044 0.00064 -0.00059 0.00004 2.05918 R24 2.63545 0.00056 -0.00048 0.00148 0.00101 2.63647 R25 2.63948 -0.00003 -0.00074 0.00137 0.00063 2.64011 R26 2.06148 0.00022 -0.00007 0.00043 0.00035 2.06183 R27 2.06546 -0.00010 0.00011 -0.00034 -0.00023 2.06523 R28 2.06537 0.00004 0.00019 -0.00030 -0.00011 2.06526 R29 2.61602 0.00020 -0.00013 0.00046 0.00032 2.61634 R30 2.62815 0.00020 -0.00031 0.00076 0.00045 2.62860 R31 2.04890 -0.00016 0.00012 -0.00043 -0.00031 2.04858 R32 2.59365 0.00034 0.00011 0.00008 0.00019 2.59385 R33 2.77740 -0.00020 -0.00025 0.00020 -0.00005 2.77735 R34 2.62092 -0.00037 -0.00003 -0.00032 -0.00035 2.62056 R35 2.04754 -0.00004 -0.00023 0.00038 0.00015 2.04769 R36 2.61935 -0.00029 -0.00015 -0.00003 -0.00018 2.61917 R37 2.04903 -0.00009 -0.00023 0.00032 0.00009 2.04911 R38 2.04343 -0.00016 0.00007 -0.00033 -0.00026 2.04317 R39 2.04256 -0.00009 -0.00042 0.00067 0.00025 2.04281 R40 2.65056 0.00010 -0.00125 0.00245 0.00120 2.65176 R41 2.65138 -0.00056 -0.00165 0.00252 0.00087 2.65224 R42 2.04398 -0.00021 -0.00045 0.00057 0.00012 2.04409 R43 2.61576 0.00025 0.00026 -0.00024 0.00002 2.61578 R44 2.05037 -0.00009 0.00049 -0.00105 -0.00055 2.04981 R45 2.61704 0.00031 0.00049 -0.00062 -0.00013 2.61691 R46 2.04852 0.00010 0.00058 -0.00096 -0.00038 2.04814 R47 2.65078 -0.00030 -0.00131 0.00215 0.00084 2.65162 R48 2.05001 -0.00007 0.00007 -0.00022 -0.00015 2.04986 R49 2.64825 -0.00008 -0.00089 0.00159 0.00070 2.64894 R50 2.05044 -0.00013 -0.00004 -0.00009 -0.00013 2.05031 R51 2.69891 0.00009 0.00136 -0.00245 -0.00109 2.69782 A1 1.56357 -0.00004 -0.00166 0.00297 0.00131 1.56488 A2 1.87190 0.00065 0.00105 -0.00009 0.00097 1.87287 A3 2.09496 0.00194 0.00031 0.00305 0.00335 2.09832 A4 1.91111 -0.00063 -0.00104 0.00072 -0.00031 1.91080 A5 2.27614 -0.00130 0.00063 -0.00360 -0.00297 2.27317 A6 1.95710 -0.00042 0.00084 -0.00226 -0.00143 1.95567 A7 1.79589 -0.00056 -0.00268 0.00393 0.00124 1.79713 A8 1.79607 -0.00162 -0.00379 0.00375 -0.00004 1.79603 A9 1.88004 -0.00219 -0.00336 -0.00117 -0.00453 1.87551 A10 1.90461 0.00139 0.00010 0.00356 0.00367 1.90827 A11 1.92773 0.00096 0.00271 0.00012 0.00284 1.93057 A12 1.91940 0.00026 0.00009 -0.00126 -0.00116 1.91824 A13 1.90387 0.00174 0.00064 0.00365 0.00428 1.90816 A14 1.92762 -0.00216 -0.00026 -0.00482 -0.00508 1.92253 A15 1.94130 0.00012 -0.00223 0.00398 0.00177 1.94306 A16 1.97139 -0.00032 -0.00306 0.00394 0.00089 1.97228 A17 1.85304 0.00025 0.00168 -0.00077 0.00091 1.85395 A18 1.92048 -0.00005 -0.00129 0.00115 -0.00012 1.92036 A19 1.90068 -0.00000 0.00401 -0.00647 -0.00247 1.89821 A20 1.87334 0.00002 0.00141 -0.00264 -0.00123 1.87211 A21 1.94273 0.00200 0.00116 0.00233 0.00348 1.94622 A22 1.89015 0.00007 0.00281 -0.00038 0.00241 1.89256 A23 1.88179 -0.00132 -0.00119 -0.00462 -0.00581 1.87599 A24 1.89369 -0.00028 -0.00198 0.00634 0.00435 1.89804 A25 1.94772 -0.00072 -0.00178 -0.00105 -0.00283 1.94489 A26 1.90674 0.00026 0.00116 -0.00277 -0.00161 1.90513 A27 2.14871 -0.00039 0.00101 -0.00265 -0.00166 2.14705 A28 2.10478 0.00067 -0.00092 0.00295 0.00202 2.10680 A29 2.02965 -0.00028 -0.00010 -0.00022 -0.00032 2.02933 A30 1.92276 0.00034 -0.00350 0.00758 0.00408 1.92685 A31 1.93097 0.00004 0.00017 -0.00020 -0.00002 1.93095 A32 1.92031 -0.00001 0.00100 -0.00194 -0.00094 1.91936 A33 1.90038 -0.00018 0.00077 -0.00189 -0.00112 1.89927 A34 1.89728 -0.00017 0.00054 -0.00151 -0.00097 1.89631 A35 1.89145 -0.00004 0.00109 -0.00224 -0.00115 1.89030 A36 1.98140 0.00027 0.00074 -0.00083 -0.00009 1.98131 A37 2.11088 -0.00039 0.00048 -0.00168 -0.00119 2.10969 A38 2.19054 0.00012 -0.00110 0.00224 0.00115 2.19169 A39 2.08213 0.00019 0.00016 0.00002 0.00017 2.08230 A40 2.04254 -0.00019 -0.00019 -0.00002 -0.00022 2.04232 A41 2.15850 0.00001 0.00004 0.00003 0.00006 2.15856 A42 2.13383 0.00010 -0.00023 0.00065 0.00042 2.13425 A43 2.05366 0.00047 -0.00223 0.00556 0.00333 2.05699 A44 2.09568 -0.00057 0.00244 -0.00621 -0.00377 2.09191 A45 2.00046 0.00012 -0.00052 0.00118 0.00066 2.00112 A46 2.07748 -0.00019 -0.00258 0.00448 0.00191 2.07939 A47 2.20524 0.00006 0.00309 -0.00566 -0.00257 2.20267 A48 2.04887 -0.00001 0.00063 -0.00124 -0.00061 2.04827 A49 2.11088 -0.00004 0.00045 -0.00093 -0.00049 2.11039 A50 2.12343 0.00005 -0.00108 0.00218 0.00110 2.12453 A51 2.06710 0.00002 0.00106 -0.00202 -0.00097 2.06613 A52 2.12241 -0.00012 0.00063 -0.00147 -0.00084 2.12157 A53 2.09368 0.00009 -0.00169 0.00349 0.00180 2.09548 A54 1.92398 0.00138 0.00313 -0.00308 0.00004 1.92403 A55 2.14420 -0.00057 -0.00068 0.00024 -0.00045 2.14374 A56 2.21499 -0.00081 -0.00244 0.00282 0.00038 2.21537 A57 1.92223 0.00007 0.00061 -0.00108 -0.00047 1.92176 A58 2.10836 -0.00020 0.00042 -0.00128 -0.00086 2.10750 A59 2.25258 0.00012 -0.00103 0.00236 0.00133 2.25391 A60 2.06962 -0.00008 0.00040 -0.00085 -0.00045 2.06916 A61 2.08517 -0.00008 0.00100 -0.00198 -0.00097 2.08419 A62 2.12840 0.00016 -0.00140 0.00283 0.00143 2.12983 A63 2.12374 0.00028 0.00267 -0.00448 -0.00180 2.12194 A64 2.08542 -0.00012 -0.00241 0.00429 0.00189 2.08731 A65 2.07402 -0.00016 -0.00027 0.00018 -0.00008 2.07394 A66 1.99769 0.00144 0.00438 -0.00533 -0.00095 1.99675 A67 2.12498 -0.00069 -0.00157 0.00160 0.00003 2.12500 A68 2.16050 -0.00075 -0.00281 0.00373 0.00092 2.16142 A69 2.10885 0.00008 0.00029 -0.00038 -0.00008 2.10877 A70 2.10070 0.00002 -0.00091 0.00178 0.00087 2.10157 A71 2.07361 -0.00010 0.00060 -0.00139 -0.00078 2.07282 A72 2.10924 0.00014 -0.00093 0.00201 0.00107 2.11031 A73 2.07288 0.00003 -0.00231 0.00449 0.00218 2.07506 A74 2.10106 -0.00017 0.00324 -0.00650 -0.00325 2.09781 A75 2.09072 0.00000 0.00115 -0.00212 -0.00098 2.08974 A76 2.09943 -0.00002 0.00162 -0.00310 -0.00148 2.09795 A77 2.09303 0.00002 -0.00276 0.00522 0.00246 2.09549 A78 2.09015 0.00002 0.00227 -0.00423 -0.00196 2.08819 A79 2.10061 -0.00004 0.00037 -0.00078 -0.00041 2.10020 A80 2.09243 0.00002 -0.00264 0.00501 0.00237 2.09480 A81 2.09338 -0.00009 -0.00251 0.00454 0.00203 2.09541 A82 2.09391 0.00013 0.00073 -0.00113 -0.00040 2.09351 A83 2.09589 -0.00005 0.00177 -0.00341 -0.00164 2.09426 A84 3.14294 -0.00014 -0.00135 -0.00116 -0.00251 3.14043 A85 3.14079 0.00003 0.00019 0.00055 0.00074 3.14153 D1 0.00583 0.00005 0.00025 0.00084 0.00109 0.00693 D2 3.11991 0.00004 0.00563 -0.00919 -0.00357 3.11635 D3 -0.00264 -0.00009 -0.00124 0.00003 -0.00120 -0.00384 D4 3.13260 -0.00005 -0.00074 0.00011 -0.00063 3.13197 D5 -2.80606 0.00114 0.01453 -0.00705 0.00749 -2.79857 D6 -0.72277 0.00097 0.01276 -0.00723 0.00552 -0.71725 D7 1.39944 -0.00019 0.01424 -0.01083 0.00341 1.40285 D8 3.09693 0.00008 0.00083 0.00100 0.00185 3.09878 D9 -0.00215 0.00015 0.00289 -0.00253 0.00037 -0.00178 D10 -1.00494 -0.00033 -0.00030 0.00039 0.00009 -1.00485 D11 1.07535 0.00056 -0.00026 0.00933 0.00908 1.08443 D12 3.13657 0.00018 0.00199 0.00332 0.00530 -3.14131 D13 2.08401 -0.00036 -0.00291 0.00494 0.00203 2.08604 D14 -2.11889 0.00053 -0.00286 0.01388 0.01102 -2.10786 D15 -0.05767 0.00015 -0.00062 0.00787 0.00725 -0.05042 D16 -0.00289 -0.00019 -0.00310 0.00195 -0.00114 -0.00404 D17 -3.13877 0.00000 -0.00339 0.00601 0.00262 -3.13616 D18 -3.09614 -0.00023 -0.00073 -0.00231 -0.00303 -3.09917 D19 0.05117 -0.00004 -0.00103 0.00176 0.00073 0.05190 D20 -0.00728 0.00001 0.00082 -0.00146 -0.00064 -0.00792 D21 -3.11989 0.00003 -0.00487 0.00919 0.00432 -3.11557 D22 0.00528 -0.00009 -0.00184 0.00152 -0.00032 0.00496 D23 -3.13318 -0.00002 0.00025 -0.00048 -0.00022 -3.13340 D24 0.00660 -0.00005 -0.00185 0.00236 0.00051 0.00711 D25 -3.14131 -0.00003 -0.00163 0.00250 0.00087 -3.14044 D26 0.00645 0.00015 0.00179 -0.00044 0.00135 0.00780 D27 -3.14115 -0.00006 0.00211 -0.00472 -0.00260 3.13944 D28 -0.00831 -0.00006 0.00009 -0.00125 -0.00117 -0.00947 D29 3.13976 -0.00008 -0.00014 -0.00139 -0.00153 3.13822 D30 -0.94675 0.00013 0.02931 -0.03359 -0.00427 -0.95103 D31 1.22282 -0.00009 0.02360 -0.02597 -0.00237 1.22045 D32 -3.01191 -0.00007 0.02470 -0.02751 -0.00280 -3.01472 D33 -3.02060 -0.00040 0.03111 -0.03647 -0.00536 -3.02596 D34 -0.85102 -0.00062 0.02541 -0.02886 -0.00346 -0.85448 D35 1.19743 -0.00061 0.02650 -0.03039 -0.00389 1.19353 D36 1.14610 0.00100 0.03097 -0.03205 -0.00108 1.14503 D37 -2.96751 0.00078 0.02527 -0.02444 0.00083 -2.96668 D38 -0.91906 0.00079 0.02636 -0.02597 0.00039 -0.91867 D39 1.12430 0.00189 0.02706 0.03584 0.06291 1.18721 D40 -0.95388 0.00078 0.02416 0.03090 0.05505 -0.89882 D41 -3.05559 0.00110 0.02512 0.03084 0.05596 -2.99963 D42 -3.10018 0.00021 0.02309 0.03580 0.05890 -3.04128 D43 1.10483 -0.00090 0.02020 0.03086 0.05104 1.15587 D44 -0.99689 -0.00058 0.02115 0.03080 0.05195 -0.94493 D45 -0.99797 0.00116 0.02378 0.03644 0.06023 -0.93774 D46 -3.07615 0.00006 0.02088 0.03150 0.05238 -3.02378 D47 1.10532 0.00037 0.02184 0.03144 0.05328 1.15860 D48 3.13800 0.00025 0.03715 0.02744 0.06459 -3.08059 D49 0.00628 -0.00010 0.03704 0.01621 0.05325 0.05954 D50 1.07484 0.00130 0.03925 0.02657 0.06581 1.14065 D51 -2.05688 0.00094 0.03914 0.01534 0.05448 -2.00240 D52 -1.03664 0.00121 0.03889 0.02881 0.06770 -0.96893 D53 2.11483 0.00085 0.03879 0.01758 0.05637 2.17120 D54 1.13203 -0.00027 -0.00553 0.00455 -0.00099 1.13104 D55 -0.97017 -0.00030 -0.00433 0.00208 -0.00225 -0.97242 D56 -3.05964 -0.00027 -0.00644 0.00623 -0.00021 -3.05985 D57 -1.06605 0.00010 0.00099 -0.00435 -0.00336 -1.06941 D58 3.11494 0.00007 0.00219 -0.00681 -0.00462 3.11032 D59 1.02546 0.00010 0.00008 -0.00266 -0.00258 1.02289 D60 -3.11493 0.00010 -0.00235 0.00199 -0.00036 -3.11529 D61 1.06606 0.00008 -0.00115 -0.00047 -0.00162 1.06444 D62 -1.02341 0.00010 -0.00325 0.00368 0.00042 -1.02299 D63 1.93511 0.00007 -0.00033 0.00058 0.00025 1.93537 D64 -1.23747 0.00006 0.00575 -0.01079 -0.00503 -1.24250 D65 -2.16715 -0.00006 -0.00647 0.00962 0.00315 -2.16400 D66 0.94345 -0.00006 -0.00039 -0.00174 -0.00213 0.94132 D67 -0.10135 -0.00008 -0.00155 0.00096 -0.00059 -0.10194 D68 3.00925 -0.00008 0.00453 -0.01040 -0.00587 3.00338 D69 -0.00326 0.00045 0.00400 -0.00052 0.00348 0.00022 D70 -3.13854 -0.00016 0.00064 -0.00652 -0.00587 3.13878 D71 3.12885 0.00080 0.00409 0.01028 0.01437 -3.13997 D72 -0.00643 0.00019 0.00073 0.00428 0.00502 -0.00141 D73 3.13800 0.00011 -0.00089 0.00600 0.00512 -3.14006 D74 0.00048 0.00040 0.00181 0.00733 0.00917 0.00965 D75 0.00563 -0.00022 -0.00099 -0.00448 -0.00547 0.00016 D76 -3.13189 0.00007 0.00171 -0.00315 -0.00143 -3.13331 D77 -3.13262 -0.00064 -0.00349 -0.00699 -0.01048 3.14009 D78 0.00801 -0.00051 -0.00283 -0.00548 -0.00830 -0.00029 D79 0.00280 -0.00004 -0.00020 -0.00112 -0.00132 0.00147 D80 -3.13976 0.00008 0.00046 0.00039 0.00085 -3.13891 D81 -0.00137 0.00010 0.00072 0.00158 0.00231 0.00093 D82 3.14057 0.00014 0.00059 0.00239 0.00298 -3.13964 D83 3.13606 -0.00020 -0.00206 0.00024 -0.00180 3.13425 D84 -0.00519 -0.00015 -0.00219 0.00105 -0.00113 -0.00632 D85 -0.00079 0.00012 0.00200 -0.00087 0.00113 0.00034 D86 -3.13535 0.00007 0.00144 -0.00093 0.00050 -3.13485 D87 3.13740 0.00004 -0.00030 0.00132 0.00103 3.13843 D88 0.00284 -0.00000 -0.00086 0.00126 0.00040 0.00324 D89 -3.02521 -0.00008 0.00034 -0.00310 -0.00276 -3.02797 D90 0.11717 -0.00009 0.00063 -0.00388 -0.00325 0.11392 D91 0.11992 0.00000 0.00272 -0.00538 -0.00265 0.11726 D92 -3.02089 -0.00001 0.00301 -0.00615 -0.00314 -3.02403 D93 -3.14123 -0.00001 -0.00040 0.00063 0.00024 -3.14099 D94 0.00193 -0.00009 -0.00011 -0.00209 -0.00220 -0.00027 D95 0.00134 -0.00013 -0.00107 -0.00089 -0.00196 -0.00062 D96 -3.13869 -0.00021 -0.00078 -0.00361 -0.00439 3.14010 D97 3.14057 -0.00002 0.00015 -0.00088 -0.00074 3.13983 D98 -0.00261 0.00006 -0.00014 0.00186 0.00172 -0.00088 D99 -0.00137 -0.00006 0.00027 -0.00167 -0.00139 -0.00276 D100 3.13865 0.00002 -0.00002 0.00107 0.00106 3.13971 D101 -3.13542 -0.00001 0.00056 -0.00133 -0.00077 -3.13619 D102 0.01456 -0.00001 0.00149 -0.00308 -0.00159 0.01296 D103 0.00539 -0.00000 0.00027 -0.00056 -0.00028 0.00510 D104 -3.12782 -0.00000 0.00120 -0.00231 -0.00111 -3.12893 D105 3.13669 0.00001 -0.00080 0.00176 0.00095 3.13764 D106 -0.00291 0.00001 -0.00088 0.00184 0.00097 -0.00194 D107 -0.00414 0.00000 -0.00053 0.00101 0.00048 -0.00365 D108 3.13945 0.00000 -0.00060 0.00109 0.00050 3.13994 D109 -0.00296 0.00000 0.00018 -0.00031 -0.00013 -0.00309 D110 -3.14047 0.00000 0.00041 -0.00069 -0.00028 -3.14074 D111 3.13038 0.00000 -0.00074 0.00143 0.00069 3.13107 D112 -0.00713 0.00001 -0.00050 0.00105 0.00054 -0.00659 D113 0.00048 0.00000 0.00033 -0.00059 -0.00026 0.00022 D114 -3.13943 -0.00001 -0.00000 -0.00013 -0.00013 -3.13956 D115 3.14005 0.00000 0.00039 -0.00066 -0.00027 3.13978 D116 0.00014 -0.00000 0.00006 -0.00020 -0.00014 0.00000 D117 -0.00079 0.00000 -0.00038 0.00073 0.00035 -0.00044 D118 -3.14102 0.00001 0.00001 0.00023 0.00025 -3.14078 D119 3.13673 -0.00000 -0.00060 0.00109 0.00049 3.13722 D120 -0.00350 0.00001 -0.00021 0.00059 0.00038 -0.00312 D121 0.00202 -0.00000 0.00013 -0.00029 -0.00016 0.00187 D122 -3.14093 -0.00001 -0.00026 0.00022 -0.00005 -3.14098 D123 -3.14124 0.00000 0.00046 -0.00075 -0.00029 -3.14154 D124 -0.00101 -0.00001 0.00007 -0.00025 -0.00018 -0.00120 Item Value Threshold Converged? Maximum Force 0.002193 0.000002 NO RMS Force 0.000527 0.000001 NO Maximum Displacement 0.441928 0.000006 NO RMS Displacement 0.066869 0.000004 NO Predicted change in Energy=-3.489835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.777759 -1.672908 2.588589 2 9 0 -3.589698 -1.074074 1.731285 3 9 0 -6.971939 -1.101397 -1.496379 4 8 0 -0.843175 0.299352 -1.231818 5 7 0 -2.173955 2.039591 0.743983 6 7 0 1.558887 -1.012637 0.241988 7 7 0 -1.869225 2.761035 -0.356323 8 7 0 -3.598596 3.697988 0.734827 9 7 0 8.664574 0.896498 -1.706101 10 6 0 -1.546938 -0.194681 -0.120536 11 6 0 -0.878748 -1.543717 0.295372 12 6 0 -1.448709 0.821923 1.041213 13 6 0 -3.016989 -0.445815 -0.480242 14 6 0 -0.811546 -2.517959 -0.882630 15 6 0 0.490742 -1.362150 0.892945 16 6 0 -3.965575 -0.870305 0.450596 17 6 0 -3.475060 -0.252868 -1.785919 18 6 0 2.667883 -0.961810 1.057264 19 6 0 -5.295871 -1.097926 0.141791 20 6 0 -4.800683 -0.468926 -2.147742 21 6 0 -3.207146 2.609325 1.380085 22 6 0 2.430061 -1.290167 2.368624 23 6 0 -5.690038 -0.889037 -1.171239 24 6 0 3.962458 -0.571780 0.481064 25 6 0 -2.754529 3.742845 -0.322025 26 6 0 5.147979 -0.632208 1.229394 27 6 0 4.023440 -0.126727 -0.848612 28 6 0 6.357977 -0.254970 0.672943 29 6 0 5.227869 0.251900 -1.417553 30 6 0 6.403689 0.190388 -0.656897 31 6 0 7.649292 0.579640 -1.235748 32 1 0 -1.517212 -1.974289 1.071890 33 1 0 -0.397328 1.075439 1.198199 34 1 0 -1.859570 0.413065 1.963935 35 1 0 -0.158335 -2.125851 -1.663662 36 1 0 -1.806415 -2.681603 -1.304329 37 1 0 -0.417665 -3.481085 -0.548490 38 1 0 -1.035978 1.254534 -1.296637 39 1 0 -2.757631 0.069389 -2.532003 40 1 0 -5.995695 -1.425127 0.901631 41 1 0 -5.143141 -0.317175 -3.165334 42 1 0 -3.625511 2.209798 2.293505 43 1 0 3.120201 -1.321868 3.200055 44 1 0 -2.781529 4.511823 -1.082283 45 1 0 5.132261 -0.983395 2.255565 46 1 0 3.108634 -0.081112 -1.428043 47 1 0 7.268443 -0.306452 1.260362 48 1 0 5.263881 0.596303 -2.445785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.490908 0.000000 3 F 8.779033 4.675267 0.000000 4 O 4.594861 4.267279 6.292364 0.000000 5 N 5.088993 3.560057 6.156759 2.950118 0.000000 6 N 2.559815 5.360010 8.706595 3.108588 4.847908 7 N 5.944652 4.693208 6.500447 2.806983 1.350561 8 N 7.171852 4.874997 6.276291 4.796954 2.186314 9 N 9.340667 12.878896 15.765028 9.538281 11.170644 10 C 3.863772 2.894036 5.669719 1.405097 2.476392 11 C 2.831881 3.103492 6.366553 2.393842 3.836524 12 C 3.684524 2.941911 6.375312 2.409652 1.448117 13 C 5.032256 2.369295 4.135693 2.417770 2.895976 14 C 3.910162 4.078662 6.350888 2.839044 5.027255 15 C 1.747616 4.175619 7.840183 3.009076 4.323731 16 C 5.264448 1.350174 3.589198 3.734702 3.429792 17 C 6.264129 3.613620 3.609986 2.745686 3.653580 18 C 2.534400 6.294778 9.973301 4.376979 5.705256 19 C 6.573158 2.331970 2.343677 4.864740 4.466879 20 C 7.416295 4.108472 2.353432 4.134131 4.642675 21 C 5.973063 3.719828 6.018070 4.212645 1.340413 22 C 1.710256 6.057260 10.167177 5.118967 5.909630 23 C 7.522179 3.587522 1.339434 4.990794 4.960623 24 C 3.974475 7.671402 11.124379 5.175610 6.674125 25 C 7.090777 5.302480 6.529344 4.042109 2.091533 26 C 4.693537 8.763227 12.431508 6.543645 7.809280 27 C 4.973879 8.094023 11.057483 4.900237 6.755516 28 C 6.067872 10.037293 13.531779 7.469402 8.835379 29 C 6.289478 9.456367 12.274891 6.074069 7.915496 30 C 6.756933 10.352298 13.464058 7.270450 8.885831 31 C 8.180311 11.741080 14.719858 8.497092 10.126548 32 H 2.767327 2.353803 6.091962 3.306182 4.080450 33 H 3.296579 3.885333 7.431344 2.589609 2.071788 34 H 3.420085 2.293263 6.356390 3.355417 2.057355 35 H 4.377565 4.940258 6.892219 2.556776 5.216358 36 H 4.780193 3.870298 5.405236 3.133558 5.159491 37 H 3.813111 4.588341 7.037039 3.865190 5.935731 38 H 5.191776 4.594803 6.389519 0.976600 2.464840 39 H 6.461816 4.491712 4.494847 2.325620 3.867100 40 H 6.984763 2.569122 2.609273 5.837285 5.160894 41 H 8.366763 5.192588 2.597098 4.754819 5.445473 42 H 5.878033 3.331845 6.043659 4.880481 2.130024 43 H 2.446252 6.873240 11.133570 6.162645 6.734967 44 H 8.024633 6.306469 7.017068 4.639449 3.133101 45 H 4.421314 8.738173 12.672911 7.036555 8.050101 46 H 4.909188 7.472281 10.132305 3.974928 6.092686 47 H 6.764641 10.895423 14.526529 8.507426 9.743175 48 H 7.114740 9.930958 12.389465 6.233620 8.220651 6 7 8 9 10 6 N 0.000000 7 N 5.133277 0.000000 8 N 7.002322 2.249270 0.000000 9 N 7.611218 10.782361 12.813736 0.000000 10 C 3.232124 2.982570 4.482614 10.391326 0.000000 11 C 2.495387 4.465047 5.921670 10.051643 1.561844 12 C 3.612479 2.426952 3.603837 10.480066 1.546866 13 C 4.667070 3.408314 4.357266 11.822159 1.534114 14 C 3.024849 5.409571 7.001558 10.106110 2.553274 15 C 1.298783 4.912308 6.507895 8.869502 2.557785 16 C 5.530231 4.269945 4.591815 12.934203 2.575357 17 C 5.479989 3.702170 4.688144 12.194184 2.548439 18 C 1.377363 6.036816 7.815782 6.859286 4.443018 19 C 6.856020 5.184747 5.121838 14.222744 3.865122 20 C 6.815465 4.715430 5.207436 13.541513 3.843388 21 C 6.093353 2.197308 1.324681 12.385316 3.587563 22 C 2.314853 6.505493 7.993479 7.762347 4.817938 23 C 7.386434 5.346562 5.389621 14.475120 4.330287 24 C 2.455334 6.768855 8.687051 5.389752 5.554959 25 C 6.445020 1.322456 1.353291 11.849610 4.123468 26 C 3.741828 7.954228 9.772297 4.829132 6.843658 27 C 2.836947 6.580654 8.673589 4.829327 5.618169 28 C 4.877606 8.822841 10.712752 3.508008 7.944867 29 C 4.220730 7.602020 9.716726 3.508519 6.912286 30 C 5.072216 8.668314 10.690457 2.590564 7.977997 31 C 6.466227 9.804797 11.837324 1.162939 9.295908 32 H 3.328046 4.958528 6.051488 10.937432 2.142375 33 H 3.016816 2.724748 4.164204 9.517618 2.161914 34 H 4.084553 3.301008 3.914798 11.156185 2.193653 35 H 2.796355 5.340219 7.176716 9.326313 2.835290 36 H 4.062241 5.524941 6.933200 11.072752 2.766492 37 H 3.259577 6.411553 7.956401 10.148416 3.501264 38 H 3.773692 1.961642 4.082197 9.715789 1.935076 39 H 5.243867 3.573207 4.954405 11.481855 2.711215 40 H 7.594536 6.011170 5.658641 15.070292 4.727607 41 H 7.550543 5.299477 5.806755 13.937552 4.713648 42 H 6.439782 3.226451 2.155206 12.991066 3.991188 43 H 3.359090 7.362900 8.741770 7.728622 5.837727 44 H 7.149305 2.103467 2.152165 12.019692 4.959874 45 H 4.101750 8.358440 10.022767 5.630810 7.132996 46 H 2.461394 5.831420 7.996658 5.648142 4.837026 47 H 5.842501 9.773440 11.593286 3.492302 8.923582 48 H 4.851782 7.741648 9.913639 3.493131 7.240144 11 12 13 14 15 11 C 0.000000 12 C 2.545071 0.000000 13 C 2.525677 2.526161 0.000000 14 C 1.530147 3.906656 3.052814 0.000000 15 C 1.505178 2.924659 3.876788 2.486868 0.000000 16 C 3.163239 3.089835 1.395158 3.800020 4.505147 17 C 3.569159 3.640597 1.397086 3.611214 4.912677 18 C 3.673919 4.486456 5.911678 4.276822 2.219733 19 C 4.442217 4.392657 2.450607 4.814052 5.841141 20 C 4.744002 4.803276 2.441855 4.659641 6.167885 21 C 4.883216 2.530166 3.582018 6.094901 5.448330 22 C 3.912912 4.611703 6.204783 4.752488 2.437985 23 C 5.072285 5.080473 2.796268 5.151346 6.533509 24 C 4.941297 5.615773 7.046464 5.332765 3.584291 25 C 5.643356 3.477839 4.199856 6.579295 6.170001 26 C 6.166416 6.757677 8.344118 6.597927 4.726084 27 C 5.229532 5.866497 7.057276 5.394093 4.127862 28 C 7.360273 7.889212 9.447552 7.677433 5.974838 29 C 6.591595 7.137727 8.327247 6.665793 5.512162 30 C 7.546378 8.058695 9.443788 7.710105 6.306769 31 C 8.920787 9.381731 10.742062 9.016961 7.716652 32 H 1.093622 2.797220 2.644746 2.147950 2.106802 33 H 2.811911 1.092848 3.463236 4.173001 2.612220 34 H 2.752292 1.089673 2.837480 4.218078 3.134067 35 H 2.166954 4.203663 3.520640 1.091075 2.746048 36 H 2.171266 4.231338 2.672706 1.092874 3.441787 37 H 2.162890 4.701711 3.996750 1.092888 2.718974 38 H 3.223263 2.413098 2.735342 3.801772 3.737937 39 H 3.758506 3.879106 2.131297 3.633463 4.932697 40 H 5.154101 5.073835 3.426560 5.590462 6.486749 41 H 5.627251 5.713267 3.427360 5.368138 7.021556 42 H 5.062225 2.869303 3.887962 6.352788 5.627071 43 H 4.947524 5.489205 7.209518 5.792891 3.498347 44 H 6.495235 4.461054 4.999607 7.303323 7.008056 45 H 6.347326 6.931305 8.613008 6.894345 4.852205 46 H 4.583513 5.261376 6.209235 4.647958 3.725776 47 H 8.296912 8.792611 10.432605 8.646930 6.869260 48 H 7.058719 7.567623 8.574507 7.003777 6.145365 16 17 18 19 20 16 C 0.000000 17 C 2.371462 0.000000 18 C 6.661770 6.806029 0.000000 19 C 1.384507 2.783082 8.017355 0.000000 20 C 2.758599 1.390998 8.142142 2.425451 0.000000 21 C 3.680623 4.276390 6.882818 4.431687 4.945761 22 C 6.690238 7.294290 1.372604 8.042746 8.564792 23 C 2.367377 2.385094 8.650223 1.386741 1.386002 24 C 7.933710 7.781875 1.469712 9.279471 9.149527 25 C 4.831638 4.316002 7.310182 5.486949 5.025834 26 C 9.149868 9.142910 2.507817 10.510650 10.507502 27 C 8.128051 7.557906 2.483397 9.421978 8.925804 28 C 10.344264 10.135808 3.776787 11.696361 11.511635 29 C 9.448213 8.725334 3.761827 10.723930 10.080904 30 C 10.482044 9.952931 4.268742 11.797345 11.322335 31 C 11.825871 11.169018 5.696351 13.125894 12.527295 32 H 2.756678 3.868273 4.305850 3.988905 4.838733 33 H 4.132459 4.487961 3.683173 5.462164 5.741944 34 H 2.893526 4.136989 4.817692 4.172705 5.131661 35 H 4.532280 3.810993 4.092180 5.541711 4.952891 36 H 3.320021 2.985809 5.343609 4.095803 3.817450 37 H 4.516859 4.615222 4.294857 5.472918 5.553517 38 H 4.018744 2.908742 4.916463 5.074430 4.227021 39 H 3.352320 1.084064 6.586533 3.867100 2.147441 40 H 2.152359 3.866616 8.677354 1.083592 3.411898 41 H 3.842859 2.165507 8.902696 3.401467 1.084344 42 H 3.605411 4.767501 7.155012 4.284975 5.318014 43 H 7.613912 8.336675 2.219412 8.957309 9.595147 44 H 5.720051 4.866043 8.014637 6.268138 5.479055 45 H 9.275846 9.536940 2.740356 10.640822 10.877370 46 H 7.361830 6.595650 2.673321 8.610110 7.951457 47 H 11.277270 11.167164 4.651441 12.638814 12.542144 48 H 9.783804 8.804862 4.630148 11.003377 10.125166 21 22 23 24 25 21 C 0.000000 22 C 6.925414 0.000000 23 C 4.991247 8.867218 0.000000 24 C 7.894992 2.535192 9.798032 0.000000 25 C 2.094495 7.710433 5.549118 8.023643 0.000000 26 C 8.963167 3.019574 11.103676 1.403250 9.165022 27 C 8.045772 3.773997 9.748685 1.403506 7.822515 28 C 10.009786 4.401759 12.204823 2.423984 10.000512 29 C 9.194222 4.953871 10.980123 2.425791 8.780977 30 C 10.117742 5.209178 12.152693 2.799190 9.828786 31 C 11.350086 6.612718 13.420093 4.226814 10.912389 32 H 4.894934 4.210761 4.860235 5.687080 6.013283 33 H 3.206394 3.867832 6.122596 4.715437 3.870727 34 H 2.642045 4.633110 5.118327 6.088089 4.136907 35 H 6.401682 4.863897 5.689633 4.898563 6.556051 36 H 6.096069 5.777059 4.279432 6.396786 6.567905 37 H 6.970918 4.628090 5.907999 5.358125 7.595879 38 H 3.703279 5.650050 5.125515 5.610704 3.177260 39 H 4.685912 7.264757 3.371835 7.392514 4.286991 40 H 4.927649 8.553576 2.162778 10.003494 6.221770 41 H 5.742240 9.429995 2.145353 9.811880 5.502148 42 H 1.081196 6.994666 5.086207 8.282475 3.154336 43 H 7.668239 1.081007 9.844586 2.943627 8.518733 44 H 3.140686 8.528337 6.134870 8.588855 1.081688 45 H 9.122490 2.721907 11.352271 2.164883 9.548967 46 H 7.417083 4.041900 8.839419 2.148130 7.086791 47 H 10.874468 5.060225 13.197512 3.406941 10.925233 48 H 9.510407 5.896425 11.127401 3.409481 8.871639 26 27 28 29 30 26 C 0.000000 27 C 2.416239 0.000000 28 C 1.384212 2.789559 0.000000 29 C 2.791838 1.384811 2.429863 0.000000 30 C 2.410719 2.408922 1.403178 1.401761 0.000000 31 C 3.715114 3.714247 2.450953 2.450256 1.427625 32 H 6.800791 6.148222 8.070552 7.526577 8.391377 33 H 5.802367 5.017751 6.905073 6.258052 7.104825 34 H 7.123053 6.543057 8.345118 7.854439 8.671781 35 H 6.225570 4.706171 7.170930 5.892832 7.031266 36 H 7.680063 6.381401 8.743880 7.622297 8.722002 37 H 6.500259 5.573616 7.603225 6.823671 7.747408 38 H 6.941322 5.263678 7.799257 6.344736 7.542567 39 H 8.782883 6.989649 9.668050 8.064957 9.352030 40 H 11.176655 10.253402 12.411075 11.582721 12.600938 41 H 11.194644 9.456727 12.124849 10.532637 11.827053 42 H 9.283504 8.592944 10.410155 9.797329 10.647429 43 H 2.910502 4.316933 4.243555 5.314256 5.286236 44 H 9.730468 8.238831 10.456276 9.077985 10.159920 45 H 1.084714 3.405771 2.130182 3.876453 3.387732 46 H 3.394792 1.083831 3.873319 2.145265 3.394962 47 H 2.145564 3.874290 1.084740 3.412760 2.161142 48 H 3.876805 2.147656 3.412942 1.084975 2.159641 31 32 33 34 35 31 C 0.000000 32 H 9.791452 0.000000 33 H 8.421283 3.251298 0.000000 34 H 10.034150 2.571461 1.778550 0.000000 35 H 8.274167 3.058229 4.300654 4.743390 0.000000 36 H 10.002540 2.496067 4.729011 4.501261 1.775992 37 H 9.057461 2.470844 4.879882 4.853429 1.774124 38 H 8.711664 4.033213 2.581502 3.466656 3.511690 39 H 10.499747 4.324733 4.527425 4.597618 3.511330 40 H 13.956115 4.515239 6.138607 4.649191 6.414555 41 H 12.968189 5.817858 6.595646 6.133881 5.511318 42 H 11.926199 4.841885 3.592719 2.540751 6.817502 43 H 6.618516 5.143961 4.703990 5.416281 5.920383 44 H 11.148436 6.950440 4.763795 5.189342 7.160856 45 H 4.579060 6.826305 5.994429 7.135884 6.682511 46 H 4.592510 5.588581 4.530622 6.035957 3.861291 47 H 2.675962 8.944548 7.789579 9.183318 8.186402 48 H 2.674818 8.060099 6.749628 8.379901 6.117374 36 37 38 39 40 36 H 0.000000 37 H 1.771748 0.000000 38 H 4.010836 4.834058 0.000000 39 H 3.159107 4.692082 2.427919 0.000000 40 H 4.898475 6.119170 6.050766 4.950604 0.000000 41 H 4.493062 6.260058 4.778189 2.498239 4.300536 42 H 6.338717 7.124139 4.528502 5.349775 4.557167 43 H 6.812481 5.588408 6.643185 8.327124 9.401754 44 H 7.262612 8.352207 3.701733 4.673058 7.036630 45 H 7.981352 6.700959 7.461476 9.288680 11.218720 46 H 5.561975 4.976767 4.356492 5.971135 9.493291 47 H 9.724816 8.510376 8.828268 10.725925 13.316061 48 H 7.876336 7.246018 6.437548 8.039262 11.919288 41 42 43 44 45 41 H 0.000000 42 H 6.203847 0.000000 43 H 10.479046 7.668059 0.000000 44 H 5.765026 4.172238 9.338136 0.000000 45 H 11.636748 9.321829 2.248336 10.196407 0.000000 46 H 8.435977 8.027882 4.791545 7.477207 4.298622 47 H 13.177038 11.228407 4.690564 11.388841 2.451928 48 H 10.471786 10.202231 6.336423 9.050914 4.961397 46 47 48 46 H 0.000000 47 H 4.958056 0.000000 48 H 2.477857 4.309149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2761023 0.0621081 0.0594760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.8176062143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.004609 0.011184 0.002406 Rot= 1.000000 -0.000475 0.000014 0.000661 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3521 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3521 233. Error on total polarization charges = 0.01055 SCF Done: E(RPBE1PBE) = -1793.75093445 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000483263 -0.000016149 0.000043354 2 9 0.000107694 -0.000360646 0.000154412 3 9 0.000099046 -0.000042901 0.000076694 4 8 -0.000026643 0.000966713 0.000459376 5 7 0.000803827 0.001068021 -0.001344571 6 7 0.000413856 0.000212738 0.000318620 7 7 0.001498084 -0.002062757 -0.001006069 8 7 -0.001120513 0.000392970 0.000877932 9 7 -0.000528182 -0.000137945 0.000187888 10 6 -0.000181251 -0.000183469 0.000433306 11 6 -0.000096522 0.000791647 -0.000762621 12 6 0.000247226 0.000070590 -0.000413022 13 6 -0.000150469 0.000388894 -0.000385819 14 6 0.000142266 0.000235603 0.000090801 15 6 0.000507629 0.000264597 -0.000028209 16 6 0.000185458 0.000128642 -0.000101246 17 6 0.000372195 -0.000222640 0.000454978 18 6 -0.000410222 -0.000054190 -0.000781879 19 6 -0.000222974 -0.000024027 -0.000352570 20 6 -0.000173461 -0.000126239 0.000230280 21 6 -0.000071949 0.001649028 -0.001693660 22 6 -0.000132793 -0.000022964 0.000207655 23 6 -0.000052462 0.000090768 -0.000041095 24 6 -0.000019479 0.000112629 -0.000452195 25 6 -0.000144356 -0.002017531 0.002655482 26 6 -0.000361224 0.000180235 -0.000555472 27 6 -0.000356376 -0.000438245 0.001007390 28 6 -0.000305362 0.000168930 -0.000679198 29 6 0.000443037 -0.000127816 0.000688710 30 6 -0.000034083 -0.000042765 0.000198959 31 6 0.001085046 0.000265241 -0.000352514 32 1 -0.000583115 -0.000151064 0.000360243 33 1 0.000260755 -0.000200626 -0.000042886 34 1 0.000058565 -0.000084035 0.000065131 35 1 0.000068851 0.000118607 0.000009692 36 1 -0.000013591 0.000012692 0.000025216 37 1 0.000154348 -0.000055954 -0.000022662 38 1 -0.000581232 -0.000862433 0.000326457 39 1 0.000156968 0.000028108 0.000039837 40 1 0.000053858 0.000034774 -0.000108741 41 1 0.000026998 -0.000004427 0.000172632 42 1 -0.000260475 0.000202275 -0.000111041 43 1 -0.000199713 0.000035174 -0.000125076 44 1 -0.000052770 -0.000105844 0.000268025 45 1 -0.000036767 -0.000049487 0.000057696 46 1 -0.000348583 -0.000083492 0.000050371 47 1 0.000102720 0.000084364 -0.000238676 48 1 0.000159401 -0.000025594 0.000138086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655482 RMS 0.000549146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294736 RMS 0.000488882 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-04 DEPred=-3.49D-04 R= 4.19D-01 Trust test= 4.19D-01 RLast= 2.28D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00252 0.00314 0.00379 0.00691 0.00717 Eigenvalues --- 0.01049 0.01163 0.01269 0.01397 0.01695 Eigenvalues --- 0.01696 0.01697 0.01711 0.01770 0.01796 Eigenvalues --- 0.01984 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02282 0.02309 0.02371 0.02425 Eigenvalues --- 0.02508 0.02542 0.02574 0.03754 0.04720 Eigenvalues --- 0.04830 0.05179 0.05484 0.05597 0.05683 Eigenvalues --- 0.05844 0.06465 0.06873 0.09262 0.12637 Eigenvalues --- 0.13666 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16158 0.16874 Eigenvalues --- 0.17021 0.18196 0.18590 0.21721 0.22178 Eigenvalues --- 0.22479 0.23026 0.23326 0.23627 0.23851 Eigenvalues --- 0.24052 0.24447 0.24642 0.24830 0.24992 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26043 0.27291 0.27863 0.29126 0.29455 Eigenvalues --- 0.29631 0.31140 0.32351 0.33233 0.34399 Eigenvalues --- 0.34448 0.34454 0.34535 0.34719 0.34822 Eigenvalues --- 0.35316 0.35398 0.35408 0.35465 0.35479 Eigenvalues --- 0.35531 0.35610 0.35816 0.35822 0.35895 Eigenvalues --- 0.36008 0.39435 0.41043 0.41661 0.42395 Eigenvalues --- 0.42849 0.43018 0.44566 0.45477 0.45767 Eigenvalues --- 0.46715 0.46845 0.47367 0.47501 0.47698 Eigenvalues --- 0.47824 0.48122 0.48342 0.49540 0.52021 Eigenvalues --- 0.52587 0.53307 0.55564 0.56714 0.59638 Eigenvalues --- 0.61584 0.64782 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.42365014D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29715 0.30412 0.39873 Iteration 1 RMS(Cart)= 0.04866690 RMS(Int)= 0.00023675 Iteration 2 RMS(Cart)= 0.00068519 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30252 -0.00025 0.00254 -0.00338 -0.00084 3.30168 R2 3.23192 0.00007 0.00276 -0.00306 -0.00029 3.23162 R3 2.55146 0.00023 0.00287 -0.00315 -0.00027 2.55119 R4 2.53116 -0.00011 -0.00333 0.00380 0.00047 2.53163 R5 2.65525 -0.00089 -0.00402 0.00360 -0.00042 2.65482 R6 1.84551 -0.00075 -0.00067 0.00032 -0.00035 1.84515 R7 2.55219 -0.00194 -0.00178 0.00031 -0.00148 2.55071 R8 2.73654 -0.00098 -0.00232 0.00194 -0.00038 2.73617 R9 2.53301 0.00077 0.00265 -0.00229 0.00036 2.53338 R10 2.45434 -0.00042 -0.00312 0.00329 0.00018 2.45452 R11 2.60284 -0.00103 -0.00201 0.00120 -0.00081 2.60203 R12 2.49908 0.00040 0.00085 -0.00055 0.00030 2.49938 R13 2.50328 -0.00190 -0.00438 0.00343 -0.00094 2.50234 R14 2.55735 -0.00035 -0.00170 0.00141 -0.00029 2.55706 R15 2.19764 -0.00058 -0.00094 0.00085 -0.00008 2.19755 R16 2.95146 -0.00161 -0.00077 -0.00226 -0.00304 2.94842 R17 2.92315 -0.00122 -0.00138 -0.00034 -0.00173 2.92143 R18 2.89906 -0.00040 -0.00094 0.00065 -0.00029 2.89877 R19 2.89156 -0.00027 -0.00073 0.00042 -0.00032 2.89124 R20 2.84437 -0.00053 -0.00135 0.00062 -0.00073 2.84364 R21 2.06665 0.00066 0.00184 -0.00140 0.00045 2.06709 R22 2.06518 0.00020 0.00043 -0.00019 0.00024 2.06543 R23 2.05918 0.00006 0.00047 -0.00029 0.00017 2.05936 R24 2.63647 -0.00006 -0.00108 0.00130 0.00021 2.63668 R25 2.64011 -0.00073 -0.00102 0.00041 -0.00061 2.63950 R26 2.06183 0.00007 -0.00031 0.00051 0.00021 2.06204 R27 2.06523 -0.00000 0.00025 -0.00031 -0.00006 2.06517 R28 2.06526 0.00010 0.00023 -0.00011 0.00012 2.06538 R29 2.61634 0.00019 -0.00033 0.00061 0.00028 2.61662 R30 2.62860 0.00008 -0.00056 0.00074 0.00018 2.62878 R31 2.04858 0.00009 0.00032 -0.00029 0.00002 2.04861 R32 2.59385 0.00036 -0.00005 0.00047 0.00043 2.59427 R33 2.77735 -0.00023 -0.00016 -0.00018 -0.00034 2.77701 R34 2.62056 -0.00032 0.00022 -0.00065 -0.00042 2.62014 R35 2.04769 -0.00012 -0.00028 0.00015 -0.00014 2.04755 R36 2.61917 -0.00026 0.00001 -0.00034 -0.00033 2.61883 R37 2.04911 -0.00017 -0.00024 0.00002 -0.00022 2.04889 R38 2.04317 -0.00007 0.00024 -0.00041 -0.00017 2.04300 R39 2.04281 -0.00022 -0.00050 0.00025 -0.00025 2.04255 R40 2.65176 -0.00039 -0.00182 0.00166 -0.00016 2.65160 R41 2.65224 -0.00120 -0.00190 0.00077 -0.00112 2.65112 R42 2.04409 -0.00026 -0.00043 0.00009 -0.00034 2.04375 R43 2.61578 0.00034 0.00019 0.00017 0.00036 2.61614 R44 2.04981 0.00007 0.00077 -0.00080 -0.00003 2.04979 R45 2.61691 0.00053 0.00047 0.00005 0.00052 2.61743 R46 2.04814 0.00026 0.00072 -0.00043 0.00029 2.04843 R47 2.65162 -0.00081 -0.00161 0.00091 -0.00070 2.65092 R48 2.04986 -0.00005 0.00016 -0.00026 -0.00010 2.04976 R49 2.64894 -0.00043 -0.00119 0.00087 -0.00031 2.64863 R50 2.05031 -0.00014 0.00006 -0.00028 -0.00022 2.05008 R51 2.69782 0.00059 0.00183 -0.00137 0.00046 2.69828 A1 1.56488 -0.00050 -0.00222 0.00167 -0.00055 1.56433 A2 1.87287 -0.00121 0.00014 -0.00315 -0.00301 1.86986 A3 2.09832 -0.00170 -0.00212 0.00011 -0.00201 2.09631 A4 1.91080 0.00080 -0.00059 0.00173 0.00114 1.91194 A5 2.27317 0.00090 0.00258 -0.00187 0.00072 2.27389 A6 1.95567 -0.00010 0.00166 -0.00241 -0.00076 1.95491 A7 1.79713 -0.00203 -0.00297 -0.00070 -0.00367 1.79346 A8 1.79603 -0.00183 -0.00293 -0.00120 -0.00413 1.79190 A9 1.87551 0.00057 0.00057 -0.00166 -0.00110 1.87442 A10 1.90827 -0.00085 -0.00250 -0.00058 -0.00307 1.90520 A11 1.93057 -0.00018 0.00012 0.00038 0.00050 1.93107 A12 1.91824 -0.00024 0.00089 -0.00153 -0.00065 1.91759 A13 1.90816 -0.00022 -0.00251 0.00515 0.00264 1.91080 A14 1.92253 0.00090 0.00337 -0.00178 0.00159 1.92412 A15 1.94306 0.00038 -0.00298 0.00371 0.00074 1.94380 A16 1.97228 -0.00067 -0.00302 0.00013 -0.00286 1.96941 A17 1.85395 -0.00001 0.00067 -0.00001 0.00065 1.85459 A18 1.92036 0.00009 -0.00092 0.00043 -0.00047 1.91989 A19 1.89821 0.00002 0.00486 -0.00331 0.00154 1.89976 A20 1.87211 0.00020 0.00197 -0.00135 0.00061 1.87272 A21 1.94622 -0.00190 -0.00154 -0.00135 -0.00289 1.94333 A22 1.89256 0.00036 0.00050 -0.00112 -0.00061 1.89195 A23 1.87599 0.00103 0.00315 -0.00055 0.00260 1.87859 A24 1.89804 0.00016 -0.00460 0.00372 -0.00088 1.89716 A25 1.94489 0.00062 0.00060 0.00114 0.00174 1.94663 A26 1.90513 -0.00025 0.00203 -0.00200 0.00004 1.90517 A27 2.14705 0.00028 0.00195 -0.00188 0.00009 2.14714 A28 2.10680 -0.00039 -0.00213 0.00195 -0.00017 2.10663 A29 2.02933 0.00012 0.00015 -0.00008 0.00008 2.02941 A30 1.92685 -0.00019 -0.00560 0.00584 0.00024 1.92709 A31 1.93095 -0.00000 0.00015 -0.00005 0.00011 1.93106 A32 1.91936 0.00007 0.00144 -0.00139 0.00005 1.91942 A33 1.89927 0.00008 0.00139 -0.00150 -0.00010 1.89916 A34 1.89631 0.00001 0.00110 -0.00153 -0.00043 1.89588 A35 1.89030 0.00003 0.00165 -0.00154 0.00012 1.89042 A36 1.98131 0.00054 0.00063 0.00035 0.00100 1.98231 A37 2.10969 -0.00028 0.00121 -0.00200 -0.00077 2.10892 A38 2.19169 -0.00025 -0.00166 0.00151 -0.00014 2.19155 A39 2.08230 0.00011 0.00001 0.00026 0.00027 2.08257 A40 2.04232 0.00004 0.00001 -0.00006 -0.00005 2.04227 A41 2.15856 -0.00015 -0.00001 -0.00021 -0.00022 2.15834 A42 2.13425 -0.00003 -0.00048 0.00049 0.00001 2.13426 A43 2.05699 -0.00013 -0.00408 0.00454 0.00046 2.05746 A44 2.09191 0.00016 0.00456 -0.00503 -0.00048 2.09143 A45 2.00112 -0.00002 -0.00087 0.00097 0.00010 2.00122 A46 2.07939 -0.00067 -0.00335 0.00244 -0.00091 2.07848 A47 2.20267 0.00069 0.00422 -0.00341 0.00080 2.20347 A48 2.04827 0.00005 0.00092 -0.00089 0.00003 2.04829 A49 2.11039 0.00001 0.00069 -0.00077 -0.00008 2.11031 A50 2.12453 -0.00006 -0.00161 0.00166 0.00005 2.12458 A51 2.06613 0.00012 0.00150 -0.00149 0.00002 2.06615 A52 2.12157 -0.00004 0.00108 -0.00132 -0.00024 2.12133 A53 2.09548 -0.00008 -0.00258 0.00280 0.00022 2.09570 A54 1.92403 0.00077 0.00241 -0.00058 0.00182 1.92585 A55 2.14374 -0.00005 -0.00022 0.00021 -0.00000 2.14374 A56 2.21537 -0.00072 -0.00217 0.00033 -0.00184 2.21353 A57 1.92176 0.00008 0.00080 -0.00059 0.00022 1.92198 A58 2.10750 -0.00011 0.00093 -0.00150 -0.00057 2.10693 A59 2.25391 0.00002 -0.00174 0.00209 0.00035 2.25426 A60 2.06916 -0.00002 0.00063 -0.00077 -0.00014 2.06902 A61 2.08419 0.00014 0.00147 -0.00141 0.00006 2.08425 A62 2.12983 -0.00012 -0.00210 0.00218 0.00008 2.12991 A63 2.12194 0.00079 0.00335 -0.00215 0.00120 2.12314 A64 2.08731 -0.00057 -0.00320 0.00251 -0.00070 2.08661 A65 2.07394 -0.00022 -0.00015 -0.00035 -0.00050 2.07343 A66 1.99675 0.00229 0.00408 0.00075 0.00483 2.00157 A67 2.12500 -0.00103 -0.00124 -0.00090 -0.00214 2.12286 A68 2.16142 -0.00127 -0.00284 0.00016 -0.00267 2.15875 A69 2.10877 0.00017 0.00029 0.00004 0.00032 2.10909 A70 2.10157 -0.00013 -0.00132 0.00122 -0.00010 2.10147 A71 2.07282 -0.00004 0.00102 -0.00125 -0.00023 2.07260 A72 2.11031 -0.00003 -0.00148 0.00161 0.00013 2.11044 A73 2.07506 -0.00024 -0.00333 0.00310 -0.00024 2.07482 A74 2.09781 0.00027 0.00481 -0.00471 0.00011 2.09792 A75 2.08974 0.00024 0.00158 -0.00129 0.00029 2.09003 A76 2.09795 0.00015 0.00230 -0.00205 0.00026 2.09820 A77 2.09549 -0.00039 -0.00388 0.00334 -0.00054 2.09495 A78 2.08819 0.00045 0.00314 -0.00260 0.00054 2.08873 A79 2.10020 -0.00006 0.00058 -0.00064 -0.00006 2.10014 A80 2.09480 -0.00040 -0.00372 0.00324 -0.00048 2.09432 A81 2.09541 -0.00061 -0.00338 0.00261 -0.00078 2.09464 A82 2.09351 0.00023 0.00085 -0.00045 0.00040 2.09391 A83 2.09426 0.00038 0.00253 -0.00215 0.00038 2.09464 A84 3.14043 0.00011 0.00071 0.00132 0.00203 3.14247 A85 3.14153 -0.00001 -0.00038 0.00034 -0.00003 3.14149 D1 0.00693 -0.00000 -0.00057 0.00049 -0.00008 0.00685 D2 3.11635 0.00011 0.00690 -0.00387 0.00301 3.11936 D3 -0.00384 -0.00003 -0.00012 -0.00100 -0.00112 -0.00495 D4 3.13197 -0.00003 -0.00013 -0.00076 -0.00089 3.13109 D5 -2.79857 -0.00012 0.00607 -0.00761 -0.00155 -2.80012 D6 -0.71725 -0.00055 0.00607 -0.01072 -0.00465 -0.72190 D7 1.40285 -0.00010 0.00870 -0.01307 -0.00437 1.39848 D8 3.09878 0.00011 -0.00065 0.00230 0.00164 3.10042 D9 -0.00178 0.00021 0.00199 0.00288 0.00488 0.00310 D10 -1.00485 0.00049 -0.00030 0.00934 0.00904 -0.99581 D11 1.08443 -0.00024 -0.00658 0.01239 0.00581 1.09024 D12 -3.14131 0.00022 -0.00218 0.00913 0.00695 -3.13437 D13 2.08604 0.00034 -0.00370 0.00873 0.00503 2.09108 D14 -2.10786 -0.00039 -0.00998 0.01178 0.00181 -2.10606 D15 -0.05042 0.00007 -0.00558 0.00852 0.00294 -0.04748 D16 -0.00404 -0.00017 -0.00161 -0.00280 -0.00442 -0.00846 D17 -3.13616 -0.00017 -0.00449 0.00158 -0.00291 -3.13906 D18 -3.09917 0.00002 0.00156 -0.00222 -0.00067 -3.09983 D19 0.05190 0.00002 -0.00132 0.00216 0.00084 0.05274 D20 -0.00792 0.00003 0.00109 0.00018 0.00127 -0.00665 D21 -3.11557 -0.00008 -0.00684 0.00486 -0.00198 -3.11755 D22 0.00496 -0.00006 -0.00121 -0.00099 -0.00220 0.00275 D23 -3.13340 -0.00001 0.00035 -0.00061 -0.00025 -3.13365 D24 0.00711 -0.00018 -0.00180 -0.00210 -0.00390 0.00321 D25 -3.14044 -0.00009 -0.00188 0.00028 -0.00160 3.14115 D26 0.00780 0.00005 0.00045 0.00140 0.00184 0.00964 D27 3.13944 0.00005 0.00348 -0.00321 0.00027 3.13971 D28 -0.00947 0.00008 0.00089 0.00050 0.00139 -0.00809 D29 3.13822 -0.00001 0.00097 -0.00194 -0.00097 3.13725 D30 -0.95103 -0.00000 0.02585 0.00338 0.02924 -0.92179 D31 1.22045 -0.00010 0.02007 0.00695 0.02701 1.24746 D32 -3.01472 -0.00023 0.02123 0.00537 0.02659 -2.98813 D33 -3.02596 0.00082 0.02802 0.00590 0.03393 -2.99203 D34 -0.85448 0.00072 0.02224 0.00947 0.03170 -0.82278 D35 1.19353 0.00059 0.02339 0.00789 0.03128 1.22482 D36 1.14503 -0.00000 0.02490 0.00579 0.03069 1.17572 D37 -2.96668 -0.00010 0.01912 0.00935 0.02846 -2.93822 D38 -0.91867 -0.00023 0.02028 0.00777 0.02805 -0.89062 D39 1.18721 -0.00075 -0.02312 -0.01187 -0.03499 1.15222 D40 -0.89882 -0.00012 -0.01986 -0.01205 -0.03191 -0.93073 D41 -2.99963 -0.00031 -0.01975 -0.01271 -0.03246 -3.03209 D42 -3.04128 -0.00070 -0.02339 -0.01512 -0.03851 -3.07979 D43 1.15587 -0.00007 -0.02013 -0.01530 -0.03543 1.12044 D44 -0.94493 -0.00026 -0.02002 -0.01596 -0.03598 -0.98091 D45 -0.93774 -0.00055 -0.02379 -0.01083 -0.03463 -0.97237 D46 -3.02378 0.00008 -0.02053 -0.01102 -0.03155 -3.05532 D47 1.15860 -0.00011 -0.02042 -0.01167 -0.03210 1.12650 D48 -3.08059 0.00010 -0.01644 0.01863 0.00219 -3.07840 D49 0.05954 0.00026 -0.00855 0.01201 0.00346 0.06300 D50 1.14065 -0.00036 -0.01566 0.01727 0.00161 1.14226 D51 -2.00240 -0.00020 -0.00778 0.01065 0.00287 -1.99953 D52 -0.96893 -0.00049 -0.01727 0.01699 -0.00028 -0.96922 D53 2.17120 -0.00033 -0.00938 0.01037 0.00098 2.17218 D54 1.13104 -0.00027 -0.00362 -0.00219 -0.00581 1.12523 D55 -0.97242 -0.00024 -0.00180 -0.00411 -0.00591 -0.97833 D56 -3.05985 -0.00033 -0.00488 -0.00128 -0.00616 -3.06601 D57 -1.06941 0.00026 0.00313 -0.00541 -0.00228 -1.07169 D58 3.11032 0.00028 0.00495 -0.00733 -0.00238 3.10794 D59 1.02289 0.00020 0.00187 -0.00450 -0.00263 1.02026 D60 -3.11529 -0.00004 -0.00158 -0.00208 -0.00366 -3.11894 D61 1.06444 -0.00002 0.00024 -0.00400 -0.00375 1.06069 D62 -1.02299 -0.00010 -0.00283 -0.00118 -0.00401 -1.02700 D63 1.93537 -0.00023 -0.00043 -0.00482 -0.00526 1.93011 D64 -1.24250 -0.00010 0.00802 -0.00977 -0.00175 -1.24425 D65 -2.16400 -0.00016 -0.00726 0.00049 -0.00677 -2.17078 D66 0.94132 -0.00003 0.00119 -0.00447 -0.00327 0.93805 D67 -0.10194 0.00003 -0.00079 -0.00403 -0.00483 -0.10677 D68 3.00338 0.00017 0.00766 -0.00898 -0.00132 3.00206 D69 0.00022 -0.00012 0.00067 -0.00047 0.00019 0.00041 D70 3.13878 0.00008 0.00462 -0.00393 0.00068 3.13946 D71 -3.13997 -0.00027 -0.00691 0.00587 -0.00103 -3.14100 D72 -0.00141 -0.00007 -0.00296 0.00242 -0.00053 -0.00195 D73 -3.14006 -0.00005 -0.00429 0.00405 -0.00025 -3.14031 D74 0.00965 -0.00008 -0.00503 0.00558 0.00054 0.01018 D75 0.00016 0.00010 0.00307 -0.00215 0.00093 0.00109 D76 -3.13331 0.00006 0.00233 -0.00062 0.00172 -3.13159 D77 3.14009 0.00019 0.00464 -0.00434 0.00029 3.14039 D78 -0.00029 0.00015 0.00363 -0.00347 0.00016 -0.00013 D79 0.00147 -0.00000 0.00077 -0.00096 -0.00019 0.00128 D80 -3.13891 -0.00004 -0.00024 -0.00009 -0.00032 -3.13923 D81 0.00093 -0.00005 -0.00106 0.00047 -0.00059 0.00034 D82 -3.13964 -0.00004 -0.00163 0.00165 0.00002 -3.13962 D83 3.13425 -0.00002 -0.00034 -0.00105 -0.00139 3.13286 D84 -0.00632 -0.00000 -0.00091 0.00013 -0.00079 -0.00711 D85 0.00034 0.00006 0.00076 0.00133 0.00209 0.00243 D86 -3.13485 0.00006 0.00077 0.00108 0.00185 -3.13300 D87 3.13843 -0.00001 -0.00096 0.00093 -0.00002 3.13840 D88 0.00324 -0.00001 -0.00095 0.00068 -0.00027 0.00297 D89 -3.02797 -0.00007 0.00221 -0.00540 -0.00319 -3.03116 D90 0.11392 -0.00007 0.00277 -0.00614 -0.00337 0.11055 D91 0.11726 -0.00000 0.00399 -0.00498 -0.00099 0.11627 D92 -3.02403 -0.00000 0.00455 -0.00573 -0.00117 -3.02520 D93 -3.14099 -0.00003 -0.00047 -0.00006 -0.00053 -3.14152 D94 -0.00027 0.00006 0.00146 -0.00090 0.00057 0.00030 D95 -0.00062 0.00001 0.00054 -0.00094 -0.00040 -0.00102 D96 3.14010 0.00010 0.00248 -0.00178 0.00070 3.14080 D97 3.13983 0.00005 0.00063 0.00029 0.00092 3.14075 D98 -0.00088 -0.00003 -0.00132 0.00113 -0.00019 -0.00108 D99 -0.00276 0.00004 0.00119 -0.00087 0.00032 -0.00244 D100 3.13971 -0.00004 -0.00076 -0.00003 -0.00079 3.13891 D101 -3.13619 0.00000 0.00098 -0.00115 -0.00017 -3.13636 D102 0.01296 0.00001 0.00228 -0.00239 -0.00012 0.01285 D103 0.00510 0.00000 0.00041 -0.00041 0.00001 0.00511 D104 -3.12893 0.00001 0.00171 -0.00165 0.00006 -3.12887 D105 3.13764 -0.00001 -0.00130 0.00137 0.00007 3.13771 D106 -0.00194 -0.00001 -0.00136 0.00143 0.00007 -0.00188 D107 -0.00365 -0.00001 -0.00075 0.00064 -0.00011 -0.00377 D108 3.13994 -0.00001 -0.00081 0.00070 -0.00011 3.13983 D109 -0.00309 0.00001 0.00023 -0.00014 0.00008 -0.00300 D110 -3.14074 0.00001 0.00052 -0.00038 0.00013 -3.14061 D111 3.13107 -0.00001 -0.00106 0.00109 0.00003 3.13110 D112 -0.00659 -0.00000 -0.00077 0.00086 0.00008 -0.00651 D113 0.00022 0.00001 0.00044 -0.00032 0.00012 0.00034 D114 -3.13956 -0.00000 0.00009 -0.00019 -0.00010 -3.13966 D115 3.13978 0.00001 0.00050 -0.00037 0.00012 3.13990 D116 0.00000 -0.00000 0.00014 -0.00024 -0.00010 -0.00010 D117 -0.00044 -0.00001 -0.00054 0.00047 -0.00007 -0.00051 D118 -3.14078 0.00001 -0.00016 0.00039 0.00023 -3.14055 D119 3.13722 -0.00001 -0.00081 0.00069 -0.00012 3.13710 D120 -0.00312 0.00000 -0.00043 0.00062 0.00018 -0.00293 D121 0.00187 0.00000 0.00021 -0.00024 -0.00003 0.00184 D122 -3.14098 -0.00001 -0.00017 -0.00016 -0.00034 -3.14132 D123 -3.14154 0.00001 0.00056 -0.00037 0.00019 -3.14135 D124 -0.00120 -0.00000 0.00018 -0.00030 -0.00011 -0.00131 Item Value Threshold Converged? Maximum Force 0.002295 0.000002 NO RMS Force 0.000489 0.000001 NO Maximum Displacement 0.259373 0.000006 NO RMS Displacement 0.048729 0.000004 NO Predicted change in Energy=-1.220890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753838 -1.708536 2.565401 2 9 0 -3.573126 -1.089615 1.749700 3 9 0 -7.011135 -1.097216 -1.418453 4 8 0 -0.872149 0.275986 -1.258768 5 7 0 -2.117175 2.033835 0.717648 6 7 0 1.547117 -1.020188 0.230438 7 7 0 -1.790310 2.733532 -0.389368 8 7 0 -3.488068 3.738309 0.698289 9 7 0 8.646304 0.963341 -1.659400 10 6 0 -1.558478 -0.218522 -0.137126 11 6 0 -0.886661 -1.568678 0.262970 12 6 0 -1.431819 0.795469 1.022939 13 6 0 -3.035862 -0.461383 -0.470882 14 6 0 -0.804015 -2.524921 -0.928503 15 6 0 0.477518 -1.384697 0.870883 16 6 0 -3.970124 -0.882195 0.476142 17 6 0 -3.515437 -0.265644 -1.768051 18 6 0 2.649421 -0.969073 1.054004 19 6 0 -5.306804 -1.103037 0.190173 20 6 0 -4.848387 -0.474492 -2.106821 21 6 0 -3.131897 2.641356 1.348900 22 6 0 2.404249 -1.310015 2.361028 23 6 0 -5.722623 -0.890748 -1.115376 24 6 0 3.944367 -0.563365 0.490053 25 6 0 -2.642160 3.744801 -0.357829 26 6 0 5.125744 -0.617698 1.245218 27 6 0 4.009956 -0.109018 -0.835628 28 6 0 6.335896 -0.225520 0.699053 29 6 0 5.214693 0.284709 -1.394246 30 6 0 6.386361 0.229192 -0.627053 31 6 0 7.632169 0.633642 -1.195553 32 1 0 -1.527102 -2.014060 1.029780 33 1 0 -0.373207 1.016867 1.180801 34 1 0 -1.856469 0.402053 1.946239 35 1 0 -0.151313 -2.115032 -1.700935 36 1 0 -1.795139 -2.692805 -1.357214 37 1 0 -0.401373 -3.488644 -0.606543 38 1 0 -1.066226 1.231159 -1.316724 39 1 0 -2.809594 0.052259 -2.526961 40 1 0 -5.994798 -1.427835 0.961656 41 1 0 -5.207400 -0.320568 -3.118239 42 1 0 -3.563329 2.262299 2.264856 43 1 0 3.087867 -1.342848 3.197611 44 1 0 -2.644275 4.508707 -1.123399 45 1 0 5.106961 -0.975905 2.268893 46 1 0 3.098355 -0.068083 -1.420714 47 1 0 7.243140 -0.272550 1.291712 48 1 0 5.254097 0.636190 -2.419830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446464 0.000000 3 F 8.748691 4.675164 0.000000 4 O 4.605043 4.267437 6.292720 0.000000 5 N 5.065792 3.597341 6.190093 2.923413 0.000000 6 N 2.560306 5.341335 8.715988 3.122602 4.794941 7 N 5.910611 4.729746 6.556726 2.763768 1.349778 8 N 7.151783 4.941817 6.346252 4.760335 2.187454 9 N 9.342318 12.851111 15.794282 9.551645 11.074692 10 C 3.856241 2.894429 5.669688 1.404873 2.473033 11 C 2.830545 3.107565 6.368566 2.391376 3.833927 12 C 3.664195 2.943963 6.377414 2.406092 1.447918 13 C 5.013604 2.369454 4.135815 2.417877 2.912508 14 C 3.911618 4.111065 6.388014 2.821134 5.021600 15 C 1.747174 4.155371 7.836046 3.019086 4.294446 16 C 5.231028 1.350029 3.589356 3.734802 3.463376 17 C 6.251995 3.613423 3.610212 2.745852 3.663528 18 C 2.534633 6.262477 9.972753 4.393238 5.643672 19 C 6.537562 2.331940 2.343599 4.864905 4.504657 20 C 7.398476 4.108214 2.353531 4.134354 4.661421 21 C 5.958219 3.778289 6.056703 4.183464 1.340605 22 C 1.710101 6.012596 10.147867 5.133527 5.858780 23 C 7.494093 3.587276 1.339682 4.990884 4.991234 24 C 3.974666 7.640442 11.133302 5.192466 6.598450 25 C 7.058113 5.355367 6.607420 3.997163 2.087981 26 C 4.695357 8.726256 12.434987 6.560742 7.731031 27 C 4.972702 8.071470 11.080644 4.915509 6.674296 28 C 6.069758 10.001961 13.542042 7.486019 8.749825 29 C 6.288963 9.433924 12.303705 6.088356 7.827888 30 C 6.758097 10.323740 13.486236 7.286098 8.796311 31 C 8.181810 11.713359 14.746929 8.512070 10.033474 32 H 2.766615 2.357774 6.075283 3.303138 4.102568 33 H 3.258093 3.873034 7.435560 2.597950 2.071270 34 H 3.413451 2.282676 6.335577 3.355123 2.059155 35 H 4.380200 4.966605 6.940670 2.536155 5.189148 36 H 4.780478 3.922292 5.454930 3.110517 5.172029 37 H 3.816349 4.622471 7.075809 3.849605 5.932557 38 H 5.198589 4.590588 6.385422 0.976412 2.426407 39 H 6.459922 4.491847 4.494777 2.326384 3.864398 40 H 6.942253 2.569028 2.609055 5.837364 5.203716 41 H 8.352639 5.192217 2.597289 4.754778 5.459554 42 H 5.873312 3.391284 6.061392 4.858376 2.130120 43 H 2.445631 6.821247 11.106675 6.177513 6.681667 44 H 7.988024 6.360713 7.112165 4.590717 3.129261 45 H 4.424291 8.696344 12.667260 7.054175 7.978285 46 H 4.906828 7.456790 10.161737 3.988673 6.016013 47 H 6.767228 10.856747 14.533045 8.524303 9.657352 48 H 7.113551 9.913791 12.427524 6.245695 8.132209 6 7 8 9 10 6 N 0.000000 7 N 5.060928 0.000000 8 N 6.943721 2.252766 0.000000 9 N 7.609490 10.661589 12.668943 0.000000 10 C 3.228388 2.971867 4.480820 10.385167 0.000000 11 C 2.495030 4.444225 5.926292 10.049083 1.560236 12 C 3.577531 2.424709 3.604700 10.430325 1.545953 13 C 4.669883 3.430092 4.382792 11.828585 1.533962 14 C 3.022448 5.377246 7.005616 10.100036 2.552444 15 C 1.298876 4.867349 6.480806 8.868184 2.553688 16 C 5.524433 4.309777 4.650891 12.928294 2.575382 17 C 5.494792 3.724498 4.702683 12.224163 2.547906 18 C 1.376935 5.958509 7.743045 6.859985 4.437177 19 C 6.854540 5.236493 5.196597 14.226035 3.865157 20 C 6.831035 4.753199 5.240878 13.578448 3.843010 21 C 6.045745 2.197710 1.324182 12.271578 3.586478 22 C 2.314754 6.442769 7.935343 7.765001 4.809920 23 C 7.394395 5.396811 5.450760 14.498264 4.330007 24 C 2.454159 6.673038 8.590043 5.390658 5.549196 25 C 6.371908 1.322614 1.353140 11.698719 4.114730 26 C 3.741437 7.857126 9.668076 4.830200 6.837327 27 C 2.834132 6.474746 8.565932 4.829521 5.613142 28 C 4.876833 8.716414 10.593498 3.509085 7.938538 29 C 4.218230 7.488430 9.593962 3.508105 6.907202 30 C 5.070949 8.554892 10.562897 2.590764 7.972512 31 C 6.465019 9.687239 11.699798 1.162895 9.290557 32 H 3.328296 4.962146 6.086462 10.935941 2.141637 33 H 2.956421 2.724069 4.164304 9.456278 2.160552 34 H 4.068309 3.300793 3.917920 11.118630 2.194156 35 H 2.795272 5.283474 7.152050 9.320738 2.832378 36 H 4.060660 5.511976 6.960627 11.067179 2.768880 37 H 3.254294 6.379011 7.966123 10.138498 3.500420 38 H 3.780454 1.908248 4.026338 9.722263 1.932702 39 H 5.266339 3.577355 4.944646 11.524771 2.711075 40 H 7.588237 6.067945 5.748226 15.064844 4.727652 41 H 7.571434 5.333926 5.830649 13.989345 4.712970 42 H 6.405485 3.226540 2.153695 12.890393 3.992920 43 H 3.358890 7.299309 8.678001 7.733388 5.828645 44 H 7.068898 2.102213 2.150359 11.846269 4.949584 45 H 4.102408 8.270346 9.927997 5.631972 7.126755 46 H 2.457468 5.728156 7.896820 5.648056 4.832839 47 H 5.842083 9.667770 11.471615 3.493617 8.917004 48 H 4.848630 7.625306 9.786279 3.491754 7.235500 11 12 13 14 15 11 C 0.000000 12 C 2.542428 0.000000 13 C 2.526599 2.526684 0.000000 14 C 1.529981 3.902212 3.073882 0.000000 15 C 1.504789 2.902036 3.872554 2.486007 0.000000 16 C 3.166140 3.091365 1.395272 3.833513 4.493311 17 C 3.568390 3.641023 1.396765 3.627807 4.915276 18 C 3.672757 4.446470 5.908086 4.275187 2.218883 19 C 4.445198 4.394694 2.450692 4.852659 5.831044 20 C 4.744304 4.804283 2.441662 4.685044 6.169316 21 C 4.893334 2.530576 3.598308 6.107047 5.428211 22 C 3.911373 4.575911 6.191502 4.752891 2.436884 23 C 5.074047 5.081999 2.796142 5.186342 6.529238 24 C 4.939743 5.570796 7.046800 5.329835 3.583108 25 C 5.630295 3.474191 4.226082 6.558496 6.128121 26 C 6.165890 6.711787 8.341538 6.597319 4.725931 27 C 5.226317 5.821107 7.064047 5.386979 4.125246 28 C 7.359319 7.841219 9.447445 7.675579 5.974430 29 C 6.588470 7.090824 8.335521 6.658512 5.509860 30 C 7.544623 8.010436 9.448787 7.705682 6.305782 31 C 8.918967 9.332940 10.748541 9.012050 7.715756 32 H 1.093858 2.811153 2.634227 2.149118 2.107094 33 H 2.791253 1.092976 3.464537 4.144759 2.566572 34 H 2.767255 1.089765 2.824706 4.235443 3.129914 35 H 2.167063 4.186908 3.545167 1.091183 2.746464 36 H 2.171172 4.238535 2.702632 1.092842 3.441007 37 H 2.162828 4.697941 4.015376 1.092950 2.716952 38 H 3.219746 2.407801 2.731229 3.785183 3.743190 39 H 3.756171 3.879744 2.131311 3.635832 4.941183 40 H 5.157621 5.076181 3.426586 5.632098 6.473096 41 H 5.626646 5.714009 3.426938 5.389241 7.025934 42 H 5.084140 2.870067 3.896271 6.381914 5.618913 43 H 4.945705 5.452446 7.192697 5.793865 3.497048 44 H 6.476560 4.457011 5.028013 7.272996 6.960959 45 H 6.348119 6.888092 8.606780 6.896552 4.853173 46 H 4.578967 5.219161 6.219766 4.637545 3.722053 47 H 8.296500 8.744587 10.430737 8.646342 6.869324 48 H 7.054628 7.521934 8.586413 6.994098 6.142352 16 17 18 19 20 16 C 0.000000 17 C 2.371345 0.000000 18 C 6.645288 6.816471 0.000000 19 C 1.384653 2.782960 8.004104 0.000000 20 C 2.758490 1.391093 8.151844 2.425159 0.000000 21 C 3.725553 4.279385 6.822449 4.482561 4.959522 22 C 6.660964 7.292645 1.372830 8.013475 8.559235 23 C 2.367331 2.385038 8.648900 1.386518 1.385827 24 C 7.920922 7.799765 1.469532 9.271750 9.168652 25 C 4.885498 4.339932 7.225975 5.558972 5.072361 26 C 9.132155 9.158261 2.508426 10.496987 10.523306 27 C 8.124052 7.584556 2.482229 9.425623 8.956548 28 C 10.329325 10.155637 3.777427 11.686807 11.533564 29 C 9.445680 8.755443 3.761185 10.730244 10.116805 30 C 10.474207 9.979597 4.269252 11.797153 11.353610 31 C 11.819709 11.198464 5.697103 13.128341 12.562749 32 H 2.748816 3.852050 4.305338 3.977568 4.820733 33 H 4.128049 4.496017 3.618883 5.460377 5.749769 34 H 2.877153 4.122371 4.793654 4.153778 5.113433 35 H 4.565399 3.839541 4.092313 5.583862 4.991856 36 H 3.371952 3.003219 5.342222 4.153741 3.847746 37 H 4.549919 4.629711 4.291037 5.512634 5.577803 38 H 4.014132 2.905641 4.926196 5.069686 4.223534 39 H 3.352411 1.084076 6.608122 3.866987 2.147245 40 H 2.152383 3.866422 8.656877 1.083519 3.411549 41 H 3.842637 2.165356 8.919519 3.401137 1.084228 42 H 3.640442 4.759950 7.106771 4.320821 5.315351 43 H 7.578511 8.331974 2.219684 8.920353 9.585154 44 H 5.777390 4.895807 7.922776 6.348717 5.536922 45 H 9.252902 9.547101 2.741442 10.619969 10.886103 46 H 7.363711 6.625852 2.671620 8.620487 7.986653 47 H 11.259400 11.185221 4.652300 12.625537 12.561681 48 H 9.786644 8.839844 4.629117 11.016790 10.168175 21 22 23 24 25 21 C 0.000000 22 C 6.876529 0.000000 23 C 5.025960 8.849136 0.000000 24 C 7.815457 2.535744 9.804859 0.000000 25 C 2.090540 7.642616 5.617067 7.915904 0.000000 26 C 8.878110 3.021733 11.105585 1.403168 9.052154 27 C 7.958819 3.773499 9.767930 1.402912 7.702653 28 C 9.913647 4.404104 12.212393 2.424300 9.873497 29 C 9.096385 4.954172 11.003833 2.425600 8.647343 30 C 10.015996 5.211047 12.170465 2.799894 9.692584 31 C 11.241454 6.615000 13.441751 4.227763 10.767680 32 H 4.934582 4.209919 4.844164 5.686193 6.027710 33 H 3.205869 3.810718 6.125983 4.649270 3.867448 34 H 2.645375 4.610525 5.098231 6.058235 4.135215 35 H 6.388161 4.866055 5.734217 4.897212 6.507372 36 H 6.128886 5.776875 4.327935 6.394437 6.569550 37 H 6.989737 4.628652 5.943372 5.352125 7.576655 38 H 3.655298 5.659295 5.121041 5.620569 3.117923 39 H 4.672216 7.275464 3.371582 7.422759 4.285794 40 H 4.990438 8.515639 2.162546 9.987828 6.303759 41 H 5.747698 9.430725 2.145231 9.840405 5.543243 42 H 1.081107 6.955765 5.101982 8.215826 3.150371 43 H 7.614269 1.080872 9.819928 2.944836 8.447399 44 H 3.136406 8.454960 6.215336 8.469907 1.081506 45 H 9.044874 2.724843 11.346383 2.164738 9.446354 46 H 7.336748 4.040514 8.864517 2.147573 6.972899 47 H 10.776619 5.063066 13.201789 3.407217 10.797187 48 H 9.410044 5.896265 11.158921 3.409067 8.733051 26 27 28 29 30 26 C 0.000000 27 C 2.415297 0.000000 28 C 1.384401 2.789052 0.000000 29 C 2.790882 1.385087 2.428854 0.000000 30 C 2.410763 2.409396 1.402807 1.401597 0.000000 31 C 3.715560 3.715039 2.451126 2.450597 1.427869 32 H 6.801221 6.145563 8.070625 7.524097 8.390481 33 H 5.737109 4.954364 6.840151 6.196092 7.041345 34 H 7.091025 6.512674 8.310485 7.821378 8.636896 35 H 6.226488 4.699894 7.170360 5.886156 7.027787 36 H 7.679670 6.375510 8.742394 7.616081 8.718265 37 H 6.497721 5.561850 7.598904 6.811671 7.739255 38 H 6.951426 5.272111 7.808757 6.352301 7.551202 39 H 8.811798 7.028007 9.701769 8.107174 9.391835 40 H 11.153618 10.250103 12.391954 11.581700 12.592174 41 H 11.220603 9.498144 12.158472 10.581047 11.871123 42 H 9.210540 8.520023 10.326453 9.713576 10.559025 43 H 2.913867 4.317361 4.247458 5.315777 5.289559 44 H 9.605393 8.104627 10.313957 8.926304 10.005648 45 H 1.084700 3.404844 2.130201 3.875480 3.387570 46 H 3.394051 1.083983 3.872966 2.145705 3.395476 47 H 2.145845 3.873731 1.084687 3.411671 2.160433 48 H 3.875731 2.147770 3.411783 1.084857 2.159101 31 32 33 34 35 31 C 0.000000 32 H 9.790540 0.000000 33 H 8.359424 3.246659 0.000000 34 H 9.997938 2.604991 1.778752 0.000000 35 H 8.270019 3.059379 4.261740 4.748174 0.000000 36 H 9.998276 2.496053 4.714348 4.527108 1.775987 37 H 9.048645 2.473705 4.847166 4.875605 1.773988 38 H 8.719736 4.031120 2.600736 3.458154 3.490226 39 H 10.542347 4.308697 4.540259 4.586973 3.527879 40 H 13.949820 4.506507 6.134075 4.630730 6.458169 41 H 13.017749 5.798153 6.606050 6.115542 5.549133 42 H 11.830729 4.894780 3.592096 2.544681 6.821318 43 H 6.622468 5.142758 4.649173 5.390462 5.923201 44 H 10.983016 6.959220 4.760256 5.187285 7.100868 45 H 4.579269 6.828174 5.931890 7.105789 6.686298 46 H 4.593320 5.584497 4.471772 6.008967 3.850827 47 H 2.675633 8.945312 7.725518 9.148026 8.187099 48 H 2.674712 8.056568 6.691488 8.347307 6.107740 36 37 38 39 40 36 H 0.000000 37 H 1.771849 0.000000 38 H 3.991296 4.819017 0.000000 39 H 3.151635 4.693136 2.427717 0.000000 40 H 4.961295 6.163812 6.045832 4.950419 0.000000 41 H 4.513563 6.280384 4.775211 2.497616 4.300183 42 H 6.387404 7.163535 4.486255 5.330469 4.607327 43 H 6.812677 5.590244 6.652911 8.336492 9.354225 44 H 7.255168 8.321981 3.642792 4.675173 7.128533 45 H 7.983444 6.702517 7.472350 9.312850 11.187590 46 H 5.553331 4.960969 4.363781 6.011833 9.497897 47 H 9.724449 8.507949 8.838022 10.758495 13.292352 48 H 7.867851 7.230948 6.443393 8.085516 11.926118 41 42 43 44 45 41 H 0.000000 42 H 6.192889 0.000000 43 H 10.475996 7.622699 0.000000 44 H 5.819870 4.167887 9.261171 0.000000 45 H 11.654901 9.255264 2.252533 10.083167 0.000000 46 H 8.481210 7.961918 4.791040 7.349367 4.297888 47 H 13.208555 11.142362 4.695134 11.245183 2.452111 48 H 10.528347 10.116200 6.337570 8.891647 4.960305 46 47 48 46 H 0.000000 47 H 4.957650 0.000000 48 H 2.478196 4.307857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762482 0.0625296 0.0595787 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6250689756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.001446 -0.001337 0.004782 Rot= 1.000000 -0.000064 -0.000187 -0.000031 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2049 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2264 2129. Error on total polarization charges = 0.01055 SCF Done: E(RPBE1PBE) = -1793.75102450 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000361264 -0.000038873 -0.000010268 2 9 0.000158203 -0.000503180 0.000143409 3 9 0.000261476 0.000025114 0.000109204 4 8 -0.000040274 -0.000895331 0.000317794 5 7 -0.000061993 -0.000542595 -0.000187276 6 7 0.000029826 -0.000084065 0.000377394 7 7 -0.000088536 0.000237133 0.000352426 8 7 0.000178681 -0.000184428 -0.000068973 9 7 -0.000421973 -0.000136656 0.000229730 10 6 0.000131253 0.000131729 -0.000219396 11 6 -0.000013315 0.000252563 -0.000414344 12 6 0.000313480 0.000262431 -0.000095592 13 6 0.000051384 0.000241014 -0.000212908 14 6 -0.000029724 0.000139904 0.000017191 15 6 0.000487655 -0.000171334 -0.000068992 16 6 -0.000017258 0.000142435 -0.000166520 17 6 0.000184939 -0.000239281 0.000167106 18 6 -0.000187871 0.000187778 -0.000304842 19 6 -0.000003904 0.000024359 -0.000134153 20 6 -0.000038989 -0.000096435 0.000180918 21 6 0.000304715 0.000853230 -0.000514129 22 6 0.000096467 -0.000060991 0.000061451 23 6 -0.000334837 -0.000011680 -0.000190530 24 6 0.000139407 0.000042908 -0.000195088 25 6 -0.000623784 -0.000112813 0.000480121 26 6 -0.000187471 0.000159509 -0.000420066 27 6 -0.000186030 -0.000204954 0.000408207 28 6 -0.000365488 0.000053850 -0.000358879 29 6 0.000224767 -0.000134093 0.000567973 30 6 0.000023515 -0.000020072 0.000095577 31 6 0.000765748 0.000247409 -0.000391734 32 1 -0.000295942 -0.000188693 0.000330066 33 1 0.000011081 0.000026954 -0.000114241 34 1 0.000054534 0.000005111 -0.000063925 35 1 -0.000044459 0.000114264 0.000187628 36 1 -0.000159819 0.000058124 -0.000024369 37 1 0.000024698 -0.000051086 0.000027249 38 1 0.000083851 0.000349427 -0.000072870 39 1 0.000195582 0.000082560 0.000089497 40 1 0.000016093 0.000025336 -0.000067472 41 1 -0.000018023 -0.000000660 0.000101602 42 1 -0.000113737 0.000055850 0.000028459 43 1 -0.000052501 0.000007546 -0.000110376 44 1 -0.000041958 0.000014532 0.000073657 45 1 -0.000044482 -0.000061434 0.000096519 46 1 -0.000214262 -0.000066441 0.000066340 47 1 0.000095241 0.000060962 -0.000148456 48 1 0.000115300 0.000003062 0.000045882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895331 RMS 0.000239860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780829 RMS 0.000208233 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.00D-05 DEPred=-1.22D-04 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.5227D-01 4.1779D-01 Trust test= 7.38D-01 RLast= 1.39D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00237 0.00373 0.00605 0.00689 0.00735 Eigenvalues --- 0.00978 0.01160 0.01271 0.01461 0.01692 Eigenvalues --- 0.01697 0.01697 0.01718 0.01794 0.01824 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02158 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02302 0.02368 0.02498 Eigenvalues --- 0.02531 0.02572 0.02706 0.03778 0.04712 Eigenvalues --- 0.04838 0.05122 0.05516 0.05608 0.05686 Eigenvalues --- 0.05848 0.06480 0.07378 0.09235 0.12766 Eigenvalues --- 0.14247 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16053 0.16142 0.16985 Eigenvalues --- 0.17162 0.18455 0.19093 0.21638 0.22117 Eigenvalues --- 0.22480 0.23011 0.23295 0.23626 0.23895 Eigenvalues --- 0.24103 0.24290 0.24693 0.24836 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25254 Eigenvalues --- 0.25885 0.26854 0.27611 0.29255 0.29495 Eigenvalues --- 0.29581 0.31286 0.32162 0.33292 0.34392 Eigenvalues --- 0.34442 0.34458 0.34495 0.34724 0.34868 Eigenvalues --- 0.35322 0.35392 0.35407 0.35455 0.35484 Eigenvalues --- 0.35517 0.35606 0.35799 0.35824 0.35871 Eigenvalues --- 0.35955 0.39839 0.41125 0.41675 0.42392 Eigenvalues --- 0.42922 0.42969 0.44695 0.45491 0.45861 Eigenvalues --- 0.46651 0.46738 0.47347 0.47607 0.47662 Eigenvalues --- 0.47976 0.48132 0.48313 0.49348 0.51896 Eigenvalues --- 0.52912 0.53323 0.55443 0.56921 0.59208 Eigenvalues --- 0.61497 0.64668 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.03438564D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.17570 0.20859 0.21698 0.39874 Iteration 1 RMS(Cart)= 0.02313855 RMS(Int)= 0.00016836 Iteration 2 RMS(Cart)= 0.00032906 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30168 -0.00012 0.00306 -0.00416 -0.00110 3.30058 R2 3.23162 0.00023 0.00283 -0.00316 -0.00033 3.23129 R3 2.55119 0.00026 0.00292 -0.00338 -0.00047 2.55072 R4 2.53163 -0.00028 -0.00350 0.00416 0.00066 2.53229 R5 2.65482 -0.00036 -0.00345 0.00356 0.00010 2.65493 R6 1.84515 0.00033 -0.00030 0.00050 0.00020 1.84535 R7 2.55071 -0.00017 -0.00049 -0.00017 -0.00067 2.55004 R8 2.73617 0.00046 -0.00178 0.00253 0.00074 2.73691 R9 2.53338 0.00025 0.00222 -0.00225 -0.00004 2.53334 R10 2.45452 -0.00040 -0.00307 0.00345 0.00038 2.45490 R11 2.60203 -0.00048 -0.00125 0.00069 -0.00056 2.60147 R12 2.49938 0.00026 0.00057 -0.00035 0.00023 2.49960 R13 2.50234 -0.00051 -0.00337 0.00320 -0.00017 2.50217 R14 2.55706 -0.00069 -0.00141 0.00096 -0.00045 2.55661 R15 2.19755 -0.00050 -0.00082 0.00076 -0.00005 2.19750 R16 2.94842 -0.00031 0.00170 -0.00386 -0.00216 2.94626 R17 2.92143 0.00029 0.00014 -0.00045 -0.00032 2.92111 R18 2.89877 -0.00039 -0.00060 0.00007 -0.00053 2.89823 R19 2.89124 -0.00034 -0.00043 -0.00011 -0.00054 2.89071 R20 2.84364 -0.00008 -0.00070 0.00038 -0.00032 2.84332 R21 2.06709 0.00048 0.00133 -0.00083 0.00050 2.06759 R22 2.06543 -0.00000 0.00021 -0.00014 0.00007 2.06550 R23 2.05936 -0.00008 0.00033 -0.00038 -0.00005 2.05931 R24 2.63668 -0.00004 -0.00117 0.00147 0.00029 2.63698 R25 2.63950 -0.00045 -0.00046 -0.00013 -0.00059 2.63891 R26 2.06204 -0.00012 -0.00045 0.00048 0.00004 2.06208 R27 2.06517 0.00014 0.00028 -0.00019 0.00009 2.06526 R28 2.06538 0.00006 0.00012 -0.00001 0.00011 2.06548 R29 2.61662 0.00006 -0.00053 0.00081 0.00028 2.61689 R30 2.62878 0.00006 -0.00067 0.00092 0.00025 2.62903 R31 2.04861 0.00009 0.00027 -0.00021 0.00006 2.04866 R32 2.59427 0.00009 -0.00038 0.00074 0.00036 2.59463 R33 2.77701 -0.00007 0.00012 -0.00038 -0.00026 2.77675 R34 2.62014 -0.00010 0.00054 -0.00091 -0.00037 2.61977 R35 2.04755 -0.00007 -0.00016 0.00005 -0.00011 2.04744 R36 2.61883 -0.00014 0.00027 -0.00060 -0.00033 2.61851 R37 2.04889 -0.00009 -0.00005 -0.00014 -0.00019 2.04870 R38 2.04300 0.00005 0.00035 -0.00045 -0.00009 2.04290 R39 2.04255 -0.00012 -0.00027 0.00007 -0.00020 2.04235 R40 2.65160 -0.00032 -0.00158 0.00152 -0.00007 2.65154 R41 2.65112 -0.00063 -0.00090 -0.00002 -0.00092 2.65020 R42 2.04375 -0.00004 -0.00014 -0.00004 -0.00018 2.04357 R43 2.61614 0.00011 -0.00010 0.00038 0.00028 2.61642 R44 2.04979 0.00011 0.00075 -0.00077 -0.00002 2.04977 R45 2.61743 0.00027 0.00003 0.00043 0.00046 2.61790 R46 2.04843 0.00014 0.00045 -0.00024 0.00021 2.04864 R47 2.65092 -0.00045 -0.00096 0.00041 -0.00055 2.65037 R48 2.04976 -0.00000 0.00023 -0.00032 -0.00009 2.04967 R49 2.64863 -0.00029 -0.00087 0.00062 -0.00024 2.64839 R50 2.05008 -0.00004 0.00023 -0.00043 -0.00019 2.04989 R51 2.69828 0.00039 0.00135 -0.00100 0.00036 2.69864 A1 1.56433 -0.00023 -0.00165 0.00142 -0.00023 1.56410 A2 1.86986 0.00024 0.00271 -0.00378 -0.00107 1.86879 A3 2.09631 0.00078 -0.00017 0.00078 0.00061 2.09692 A4 1.91194 -0.00056 -0.00156 0.00143 -0.00013 1.91181 A5 2.27389 -0.00022 0.00173 -0.00221 -0.00048 2.27341 A6 1.95491 0.00013 0.00216 -0.00281 -0.00065 1.95426 A7 1.79346 0.00007 0.00017 -0.00162 -0.00145 1.79201 A8 1.79190 -0.00018 0.00047 -0.00298 -0.00251 1.78939 A9 1.87442 -0.00000 0.00107 -0.00256 -0.00149 1.87293 A10 1.90520 -0.00010 0.00036 -0.00109 -0.00073 1.90447 A11 1.93107 0.00005 -0.00005 0.00028 0.00024 1.93131 A12 1.91759 0.00029 0.00132 -0.00095 0.00037 1.91796 A13 1.91080 -0.00055 -0.00432 0.00451 0.00019 1.91099 A14 1.92412 0.00030 0.00161 -0.00027 0.00134 1.92546 A15 1.94380 -0.00038 -0.00344 0.00336 -0.00006 1.94373 A16 1.96941 0.00026 -0.00058 0.00000 -0.00056 1.96886 A17 1.85459 0.00004 0.00022 0.00012 0.00032 1.85492 A18 1.91989 0.00009 -0.00055 0.00055 0.00003 1.91992 A19 1.89976 0.00008 0.00337 -0.00332 0.00005 1.89981 A20 1.87272 -0.00008 0.00135 -0.00109 0.00026 1.87298 A21 1.94333 0.00069 0.00114 -0.00104 0.00010 1.94343 A22 1.89195 0.00004 0.00121 -0.00036 0.00086 1.89281 A23 1.87859 -0.00045 0.00050 -0.00143 -0.00093 1.87766 A24 1.89716 -0.00027 -0.00349 0.00373 0.00024 1.89739 A25 1.94663 -0.00013 -0.00108 0.00117 0.00009 1.94673 A26 1.90517 0.00012 0.00186 -0.00222 -0.00035 1.90482 A27 2.14714 0.00032 0.00174 -0.00152 0.00023 2.14737 A28 2.10663 -0.00042 -0.00182 0.00142 -0.00038 2.10625 A29 2.02941 0.00010 0.00006 0.00009 0.00015 2.02956 A30 1.92709 -0.00027 -0.00544 0.00578 0.00034 1.92743 A31 1.93106 -0.00007 0.00006 -0.00021 -0.00015 1.93091 A32 1.91942 0.00006 0.00132 -0.00131 0.00001 1.91943 A33 1.89916 0.00014 0.00138 -0.00151 -0.00013 1.89904 A34 1.89588 0.00011 0.00137 -0.00156 -0.00019 1.89569 A35 1.89042 0.00006 0.00145 -0.00136 0.00010 1.89052 A36 1.98231 0.00018 -0.00019 0.00092 0.00073 1.98304 A37 2.10892 -0.00000 0.00174 -0.00240 -0.00064 2.10827 A38 2.19155 -0.00017 -0.00145 0.00141 -0.00003 2.19152 A39 2.08257 0.00008 -0.00020 0.00050 0.00030 2.08287 A40 2.04227 0.00004 0.00002 -0.00001 0.00001 2.04229 A41 2.15834 -0.00012 0.00017 -0.00048 -0.00031 2.15803 A42 2.13426 -0.00001 -0.00045 0.00049 0.00004 2.13431 A43 2.05746 -0.00020 -0.00417 0.00467 0.00050 2.05796 A44 2.09143 0.00022 0.00462 -0.00516 -0.00054 2.09089 A45 2.00122 -0.00007 -0.00090 0.00099 0.00009 2.00131 A46 2.07848 -0.00031 -0.00244 0.00196 -0.00048 2.07800 A47 2.20347 0.00038 0.00333 -0.00294 0.00039 2.20386 A48 2.04829 0.00007 0.00084 -0.00084 0.00000 2.04830 A49 2.11031 0.00000 0.00071 -0.00087 -0.00015 2.11016 A50 2.12458 -0.00007 -0.00156 0.00171 0.00015 2.12473 A51 2.06615 0.00007 0.00141 -0.00154 -0.00013 2.06602 A52 2.12133 0.00001 0.00120 -0.00147 -0.00027 2.12107 A53 2.09570 -0.00008 -0.00261 0.00300 0.00040 2.09610 A54 1.92585 0.00050 0.00090 0.00071 0.00162 1.92747 A55 2.14374 -0.00013 -0.00025 0.00013 -0.00012 2.14362 A56 2.21353 -0.00037 -0.00062 -0.00088 -0.00150 2.21204 A57 1.92198 -0.00001 0.00058 -0.00052 0.00006 1.92204 A58 2.10693 0.00003 0.00133 -0.00179 -0.00047 2.10646 A59 2.25426 -0.00002 -0.00191 0.00232 0.00040 2.25466 A60 2.06902 -0.00001 0.00070 -0.00091 -0.00021 2.06882 A61 2.08425 0.00012 0.00134 -0.00137 -0.00003 2.08422 A62 2.12991 -0.00011 -0.00204 0.00228 0.00024 2.13015 A63 2.12314 0.00040 0.00221 -0.00138 0.00082 2.12396 A64 2.08661 -0.00030 -0.00247 0.00212 -0.00035 2.08626 A65 2.07343 -0.00011 0.00026 -0.00073 -0.00047 2.07296 A66 2.00157 0.00017 0.00002 0.00245 0.00247 2.00404 A67 2.12286 -0.00002 0.00053 -0.00156 -0.00103 2.12182 A68 2.15875 -0.00016 -0.00055 -0.00088 -0.00144 2.15731 A69 2.10909 0.00009 0.00001 0.00027 0.00028 2.10937 A70 2.10147 -0.00009 -0.00116 0.00114 -0.00002 2.10145 A71 2.07260 0.00000 0.00114 -0.00140 -0.00026 2.07234 A72 2.11044 -0.00006 -0.00149 0.00170 0.00020 2.11065 A73 2.07482 -0.00016 -0.00295 0.00295 0.00000 2.07483 A74 2.09792 0.00022 0.00444 -0.00465 -0.00021 2.09771 A75 2.09003 0.00018 0.00126 -0.00104 0.00022 2.09025 A76 2.09820 0.00010 0.00196 -0.00188 0.00008 2.09829 A77 2.09495 -0.00028 -0.00322 0.00292 -0.00030 2.09464 A78 2.08873 0.00030 0.00253 -0.00219 0.00034 2.08907 A79 2.10014 -0.00003 0.00059 -0.00069 -0.00010 2.10004 A80 2.09432 -0.00027 -0.00312 0.00288 -0.00024 2.09408 A81 2.09464 -0.00040 -0.00256 0.00199 -0.00057 2.09406 A82 2.09391 0.00016 0.00049 -0.00011 0.00038 2.09429 A83 2.09464 0.00024 0.00208 -0.00188 0.00020 2.09483 A84 3.14247 -0.00007 -0.00119 0.00030 -0.00088 3.14158 A85 3.14149 -0.00002 -0.00028 -0.00007 -0.00035 3.14114 D1 0.00685 0.00000 -0.00041 0.00024 -0.00017 0.00667 D2 3.11936 0.00005 0.00410 -0.00201 0.00208 3.12144 D3 -0.00495 0.00001 0.00070 -0.00100 -0.00030 -0.00525 D4 3.13109 -0.00000 0.00054 -0.00100 -0.00045 3.13063 D5 -2.80012 -0.00025 0.00799 -0.00920 -0.00121 -2.80132 D6 -0.72190 0.00004 0.01038 -0.01239 -0.00201 -0.72391 D7 1.39848 0.00038 0.01260 -0.01326 -0.00066 1.39782 D8 3.10042 -0.00008 -0.00184 0.00192 0.00008 3.10050 D9 0.00310 -0.00014 -0.00200 0.00202 0.00003 0.00313 D10 -0.99581 -0.00002 -0.00774 0.01345 0.00571 -0.99010 D11 1.09024 0.00008 -0.01058 0.01719 0.00661 1.09685 D12 -3.13437 0.00001 -0.00744 0.01360 0.00615 -3.12821 D13 2.09108 0.00005 -0.00767 0.01346 0.00579 2.09687 D14 -2.10606 0.00015 -0.01051 0.01720 0.00669 -2.09937 D15 -0.04748 0.00007 -0.00737 0.01360 0.00623 -0.04124 D16 -0.00846 0.00012 0.00193 -0.00212 -0.00019 -0.00865 D17 -3.13906 0.00004 -0.00186 0.00173 -0.00013 -3.13920 D18 -3.09983 0.00003 0.00184 -0.00213 -0.00028 -3.10012 D19 0.05274 -0.00005 -0.00195 0.00172 -0.00023 0.05252 D20 -0.00665 -0.00002 -0.00002 0.00061 0.00060 -0.00606 D21 -3.11755 -0.00008 -0.00482 0.00306 -0.00177 -3.11932 D22 0.00275 0.00003 0.00058 -0.00143 -0.00086 0.00190 D23 -3.13365 0.00001 0.00054 -0.00073 -0.00019 -3.13384 D24 0.00321 0.00011 0.00146 -0.00132 0.00014 0.00335 D25 3.14115 0.00002 -0.00049 0.00027 -0.00022 3.14093 D26 0.00964 -0.00004 -0.00095 0.00119 0.00024 0.00988 D27 3.13971 0.00004 0.00303 -0.00284 0.00019 3.13990 D28 -0.00809 -0.00004 -0.00036 0.00012 -0.00023 -0.00832 D29 3.13725 0.00005 0.00163 -0.00150 0.00013 3.13738 D30 -0.92179 0.00004 0.00138 0.00696 0.00834 -0.91345 D31 1.24746 0.00005 -0.00240 0.01030 0.00790 1.25536 D32 -2.98813 0.00012 -0.00094 0.00905 0.00811 -2.98001 D33 -2.99203 -0.00000 -0.00041 0.01028 0.00987 -2.98216 D34 -0.82278 0.00001 -0.00419 0.01363 0.00943 -0.81336 D35 1.22482 0.00008 -0.00273 0.01237 0.00964 1.23446 D36 1.17572 -0.00021 -0.00049 0.00834 0.00785 1.18357 D37 -2.93822 -0.00020 -0.00427 0.01169 0.00741 -2.93081 D38 -0.89062 -0.00013 -0.00281 0.01044 0.00763 -0.88299 D39 1.15222 0.00040 0.01120 0.01396 0.02516 1.17738 D40 -0.93073 0.00011 0.01124 0.01264 0.02389 -0.90685 D41 -3.03209 0.00021 0.01188 0.01222 0.02411 -3.00798 D42 -3.07979 0.00050 0.01348 0.00966 0.02315 -3.05664 D43 1.12044 0.00021 0.01352 0.00835 0.02187 1.14232 D44 -0.98091 0.00032 0.01416 0.00793 0.02209 -0.95882 D45 -0.97237 0.00020 0.01000 0.01448 0.02448 -0.94789 D46 -3.05532 -0.00008 0.01004 0.01317 0.02321 -3.03212 D47 1.12650 0.00002 0.01068 0.01275 0.02343 1.14993 D48 -3.07840 -0.00048 -0.01262 -0.01533 -0.02794 -3.10634 D49 0.06300 -0.00032 -0.00676 -0.01746 -0.02423 0.03877 D50 1.14226 -0.00017 -0.01125 -0.01513 -0.02638 1.11588 D51 -1.99953 -0.00001 -0.00540 -0.01727 -0.02266 -2.02219 D52 -0.96922 -0.00037 -0.01113 -0.01668 -0.02781 -0.99703 D53 2.17218 -0.00021 -0.00528 -0.01882 -0.02410 2.14808 D54 1.12523 0.00007 0.00109 -0.00314 -0.00206 1.12317 D55 -0.97833 0.00012 0.00288 -0.00491 -0.00203 -0.98036 D56 -3.06601 0.00007 0.00019 -0.00225 -0.00207 -3.06808 D57 -1.07169 -0.00005 0.00472 -0.00602 -0.00131 -1.07299 D58 3.10794 0.00001 0.00651 -0.00779 -0.00128 3.10666 D59 1.02026 -0.00005 0.00381 -0.00513 -0.00132 1.01894 D60 -3.11894 -0.00005 0.00141 -0.00308 -0.00167 -3.12061 D61 1.06069 0.00000 0.00320 -0.00484 -0.00164 1.05904 D62 -1.02700 -0.00006 0.00050 -0.00219 -0.00168 -1.02868 D63 1.93011 0.00010 0.00392 -0.00746 -0.00354 1.92657 D64 -1.24425 0.00016 0.00903 -0.01002 -0.00099 -1.24524 D65 -2.17078 -0.00015 -0.00140 -0.00262 -0.00402 -2.17480 D66 0.93805 -0.00008 0.00370 -0.00517 -0.00147 0.93658 D67 -0.10677 -0.00005 0.00313 -0.00692 -0.00379 -0.11056 D68 3.00206 0.00002 0.00824 -0.00947 -0.00124 3.00082 D69 0.00041 -0.00021 0.00082 -0.00351 -0.00270 -0.00229 D70 3.13946 0.00005 0.00355 -0.00226 0.00128 3.14073 D71 -3.14100 -0.00037 -0.00481 -0.00146 -0.00626 3.13593 D72 -0.00195 -0.00010 -0.00208 -0.00021 -0.00229 -0.00424 D73 -3.14031 -0.00003 -0.00363 0.00302 -0.00063 -3.14094 D74 0.01018 -0.00011 -0.00467 0.00329 -0.00139 0.00880 D75 0.00109 0.00012 0.00183 0.00102 0.00285 0.00394 D76 -3.13159 0.00004 0.00079 0.00129 0.00209 -3.12951 D77 3.14039 0.00028 0.00348 0.00073 0.00421 -3.13859 D78 -0.00013 0.00022 0.00277 0.00047 0.00325 0.00312 D79 0.00128 0.00002 0.00081 -0.00049 0.00032 0.00160 D80 -3.13923 -0.00004 0.00010 -0.00075 -0.00064 -3.13987 D81 0.00034 -0.00005 -0.00037 -0.00108 -0.00145 -0.00111 D82 -3.13962 -0.00006 -0.00138 0.00045 -0.00093 -3.14056 D83 3.13286 0.00002 0.00065 -0.00131 -0.00067 3.13219 D84 -0.00711 0.00002 -0.00036 0.00021 -0.00015 -0.00726 D85 0.00243 -0.00003 -0.00087 0.00157 0.00071 0.00314 D86 -3.13300 -0.00001 -0.00071 0.00159 0.00088 -3.13213 D87 3.13840 -0.00001 -0.00085 0.00083 -0.00002 3.13838 D88 0.00297 0.00001 -0.00069 0.00084 0.00015 0.00312 D89 -3.03116 -0.00002 0.00460 -0.00789 -0.00329 -3.03446 D90 0.11055 -0.00002 0.00527 -0.00876 -0.00349 0.10706 D91 0.11627 -0.00004 0.00457 -0.00711 -0.00254 0.11374 D92 -3.02520 -0.00004 0.00525 -0.00798 -0.00273 -3.02793 D93 -3.14152 -0.00001 -0.00001 -0.00039 -0.00041 3.14125 D94 0.00030 0.00006 0.00080 0.00044 0.00125 0.00155 D95 -0.00102 0.00005 0.00070 -0.00014 0.00056 -0.00046 D96 3.14080 0.00011 0.00152 0.00070 0.00221 -3.14017 D97 3.14075 0.00003 -0.00019 0.00115 0.00096 -3.14147 D98 -0.00108 -0.00004 -0.00101 0.00031 -0.00070 -0.00178 D99 -0.00244 0.00003 0.00081 -0.00035 0.00046 -0.00199 D100 3.13891 -0.00004 -0.00001 -0.00120 -0.00121 3.13771 D101 -3.13636 0.00000 0.00105 -0.00126 -0.00021 -3.13657 D102 0.01285 0.00001 0.00224 -0.00251 -0.00027 0.01257 D103 0.00511 0.00000 0.00038 -0.00040 -0.00002 0.00509 D104 -3.12887 0.00001 0.00157 -0.00165 -0.00008 -3.12895 D105 3.13771 -0.00001 -0.00127 0.00140 0.00013 3.13784 D106 -0.00188 -0.00001 -0.00133 0.00149 0.00015 -0.00172 D107 -0.00377 -0.00001 -0.00062 0.00056 -0.00006 -0.00383 D108 3.13983 -0.00001 -0.00068 0.00064 -0.00004 3.13980 D109 -0.00300 0.00000 0.00015 -0.00009 0.00006 -0.00294 D110 -3.14061 0.00000 0.00038 -0.00033 0.00005 -3.14056 D111 3.13110 -0.00000 -0.00103 0.00115 0.00012 3.13122 D112 -0.00651 -0.00000 -0.00079 0.00091 0.00011 -0.00640 D113 0.00034 0.00001 0.00032 -0.00022 0.00009 0.00043 D114 -3.13966 0.00000 0.00016 -0.00023 -0.00007 -3.13973 D115 3.13990 0.00000 0.00037 -0.00030 0.00007 3.13997 D116 -0.00010 -0.00000 0.00021 -0.00031 -0.00010 -0.00019 D117 -0.00051 -0.00000 -0.00045 0.00042 -0.00003 -0.00054 D118 -3.14055 -0.00000 -0.00033 0.00047 0.00014 -3.14041 D119 3.13710 -0.00000 -0.00067 0.00066 -0.00002 3.13708 D120 -0.00293 -0.00000 -0.00055 0.00070 0.00015 -0.00278 D121 0.00184 0.00000 0.00022 -0.00027 -0.00005 0.00179 D122 -3.14132 -0.00000 0.00010 -0.00031 -0.00021 -3.14153 D123 -3.14135 0.00001 0.00038 -0.00027 0.00012 -3.14123 D124 -0.00131 0.00000 0.00026 -0.00031 -0.00005 -0.00136 Item Value Threshold Converged? Maximum Force 0.000781 0.000002 NO RMS Force 0.000208 0.000001 NO Maximum Displacement 0.159921 0.000006 NO RMS Displacement 0.023093 0.000004 NO Predicted change in Energy=-5.209130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747581 -1.695768 2.565412 2 9 0 -3.550462 -1.130232 1.737678 3 9 0 -7.012356 -1.083017 -1.403883 4 8 0 -0.867759 0.267719 -1.274579 5 7 0 -2.122854 2.033931 0.708156 6 7 0 1.550196 -1.021093 0.229391 7 7 0 -1.833561 2.729092 -0.411670 8 7 0 -3.515666 3.722119 0.713916 9 7 0 8.656655 0.943784 -1.650670 10 6 0 -1.552379 -0.215628 -0.146975 11 6 0 -0.884660 -1.565035 0.258025 12 6 0 -1.414951 0.805799 1.005089 13 6 0 -3.031763 -0.454386 -0.473455 14 6 0 -0.800463 -2.524102 -0.930701 15 6 0 0.478165 -1.381282 0.868624 16 6 0 -3.958000 -0.895366 0.472505 17 6 0 -3.520611 -0.238171 -1.763556 18 6 0 2.649333 -0.966980 1.056500 19 6 0 -5.296332 -1.114063 0.191949 20 6 0 -4.855765 -0.443308 -2.096411 21 6 0 -3.128135 2.633993 1.361231 22 6 0 2.398925 -1.299979 2.364776 23 6 0 -5.721891 -0.878564 -1.106252 24 6 0 3.946385 -0.565754 0.494550 25 6 0 -2.697340 3.729681 -0.363409 26 6 0 5.125253 -0.613248 1.254020 27 6 0 4.016840 -0.122800 -0.834219 28 6 0 6.337394 -0.225424 0.708786 29 6 0 5.223672 0.266584 -1.391968 30 6 0 6.392771 0.218008 -0.620632 31 6 0 7.640606 0.617822 -1.188441 32 1 0 -1.527889 -2.007637 1.024488 33 1 0 -0.356196 1.040956 1.140801 34 1 0 -1.816027 0.412162 1.938746 35 1 0 -0.146545 -2.116599 -1.703397 36 1 0 -1.791083 -2.692710 -1.360414 37 1 0 -0.398513 -3.487163 -0.605716 38 1 0 -1.058918 1.223224 -1.338285 39 1 0 -2.821067 0.093797 -2.522319 40 1 0 -5.977719 -1.455615 0.961976 41 1 0 -5.221929 -0.272466 -3.102425 42 1 0 -3.530986 2.256545 2.290709 43 1 0 3.078955 -1.328449 3.204301 44 1 0 -2.728902 4.488058 -1.133679 45 1 0 5.103163 -0.962625 2.280667 46 1 0 3.107340 -0.087013 -1.423110 47 1 0 7.242545 -0.267208 1.304936 48 1 0 5.266541 0.609227 -2.420292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413405 0.000000 3 F 8.737699 4.675077 0.000000 4 O 4.605446 4.269057 6.292637 0.000000 5 N 5.059590 3.620761 6.171167 2.937006 0.000000 6 N 2.560541 5.320108 8.717150 3.125614 4.801425 7 N 5.924921 4.739390 6.506656 2.781320 1.349425 8 N 7.138404 4.959295 6.308823 4.785228 2.188592 9 N 9.343234 12.837295 15.801478 9.555781 11.088295 10 C 3.851970 2.894952 5.669526 1.404927 2.473299 11 C 2.829370 3.079761 6.367334 2.389173 3.832532 12 C 3.656363 2.974106 6.379789 2.405376 1.448311 13 C 5.005915 2.369583 4.135939 2.417881 2.900697 14 C 3.912210 4.077452 6.394391 2.813724 5.020980 15 C 1.746590 4.128936 7.833336 3.020601 4.295897 16 C 5.211851 1.349782 3.589587 3.735593 3.464690 17 C 6.251561 3.613212 3.610458 2.744567 3.636693 18 C 2.534681 6.239239 9.970716 4.396401 5.648060 19 C 6.519248 2.331867 2.343582 4.865417 4.499700 20 C 7.395858 4.108030 2.353658 4.133420 4.633693 21 C 5.934479 3.806502 6.045593 4.201910 1.340586 22 C 1.709924 5.984753 10.140122 5.135543 5.857119 23 C 7.483516 3.586974 1.340031 4.990481 4.972702 24 C 3.974638 7.620152 11.133984 5.196198 6.606031 25 C 7.062646 5.362941 6.547061 4.020296 2.086588 26 C 4.696340 8.704552 12.434093 6.564000 7.735669 27 C 4.971898 8.055658 11.085562 4.919932 6.687769 28 C 6.070830 9.982333 13.543066 7.489402 8.756739 29 C 6.288646 9.419724 12.310237 6.092562 7.842543 30 C 6.758815 10.307630 13.490870 7.290090 8.807901 31 C 8.182781 11.698626 14.752916 8.516000 10.046273 32 H 2.765768 2.317171 6.068878 3.301321 4.097356 33 H 3.276812 3.908152 7.435801 2.587209 2.072260 34 H 3.377597 2.329736 6.356931 3.353436 2.058794 35 H 4.381700 4.939693 6.949630 2.527649 5.191174 36 H 4.780253 3.890363 5.463945 3.102263 5.170125 37 H 3.818204 4.580546 7.082365 3.842747 5.931449 38 H 5.198346 4.605225 6.384863 0.976519 2.444816 39 H 6.467055 4.491975 4.494740 2.324332 3.832439 40 H 6.917972 2.568884 2.608944 5.838129 5.205895 41 H 8.353754 5.191932 2.597627 4.753064 5.426256 42 H 5.831155 3.431688 6.076399 4.874371 2.129993 43 H 2.445079 6.792602 11.096403 6.179374 6.677961 44 H 8.000557 6.362769 7.032629 4.614647 3.127681 45 H 4.426022 8.672263 12.663972 7.057296 7.979190 46 H 4.905595 7.443468 10.168611 3.993659 6.032879 47 H 6.768615 10.836101 14.532909 8.527431 9.662407 48 H 7.112752 9.902220 12.436562 6.249713 8.149854 6 7 8 9 10 6 N 0.000000 7 N 5.091626 0.000000 8 N 6.956708 2.254446 0.000000 9 N 7.609016 10.712939 12.707313 0.000000 10 C 3.227444 2.969933 4.483468 10.384108 0.000000 11 C 2.495038 4.448418 5.923177 10.048580 1.559093 12 C 3.568100 2.425179 3.605927 10.416782 1.545785 13 C 4.670064 3.402063 4.368891 11.830462 1.533679 14 C 3.021663 5.378915 7.006595 10.098597 2.551207 15 C 1.299078 4.886553 6.482231 8.867946 2.552116 16 C 5.514991 4.293216 4.644902 12.923616 2.575424 17 C 5.504352 3.671292 4.671380 12.235014 2.547112 18 C 1.376641 5.992729 7.753207 6.860590 4.434779 19 C 6.847262 5.208164 5.179950 14.223777 3.865131 20 C 6.839555 4.694272 5.200441 13.590739 3.842459 21 C 6.043797 2.197304 1.324091 12.280456 3.588597 22 C 2.314733 6.469622 7.932793 7.766432 4.805988 23 C 7.395100 5.349461 5.417262 14.503790 4.329495 24 C 2.453439 6.714537 8.609075 5.391411 5.547120 25 C 6.400220 1.322733 1.352902 11.761439 4.113787 26 C 3.741288 7.897521 9.682593 4.830360 6.834593 27 C 2.832407 6.522195 8.597603 4.830329 5.612230 28 C 4.876492 8.760655 10.614420 3.508996 7.936053 29 C 4.216793 7.538532 9.630758 3.508689 6.906330 30 C 5.070349 8.603589 10.594194 2.590926 7.971060 31 C 6.464471 9.737590 11.735332 1.162868 9.289255 32 H 3.328672 4.959091 6.072711 10.935826 2.141079 33 H 2.952464 2.728108 4.165707 9.435742 2.160607 34 H 4.038263 3.300444 3.917244 11.083482 2.194052 35 H 2.795484 5.291059 7.161356 9.320142 2.830638 36 H 4.060286 5.504349 6.958956 11.066325 2.768637 37 H 3.252133 6.382698 7.964409 10.135151 3.499256 38 H 3.781804 1.930369 4.060987 9.724609 1.932102 39 H 5.284205 3.517781 4.911253 11.542112 2.710641 40 H 7.575948 6.047538 5.738656 15.058152 4.727682 41 H 7.584399 5.265980 5.782084 14.007210 4.712060 42 H 6.388298 3.226051 2.152770 12.876195 3.996102 43 H 3.358819 7.326097 8.671753 7.735924 5.823975 44 H 7.107699 2.101641 2.149248 11.935663 4.947975 45 H 4.103014 8.306358 9.934070 5.631794 7.123741 46 H 2.455191 5.776327 7.933510 5.648824 4.833016 47 H 5.841916 9.710832 11.489262 3.493110 8.914113 48 H 4.846646 7.677228 9.830591 3.492437 7.235055 11 12 13 14 15 11 C 0.000000 12 C 2.541686 0.000000 13 C 2.525600 2.527497 0.000000 14 C 1.529696 3.900400 3.077580 0.000000 15 C 1.504622 2.895831 3.870389 2.485659 0.000000 16 C 3.152757 3.105593 1.395428 3.819922 4.480243 17 C 3.577093 3.631676 1.396453 3.649429 4.921919 18 C 3.672102 4.434388 5.905791 4.274891 2.218313 19 C 4.435155 4.405926 2.450757 4.843696 5.820147 20 C 4.750927 4.797787 2.441534 4.704684 6.174304 21 C 4.886929 2.530637 3.593528 6.105485 5.419454 22 C 3.910317 4.563848 6.185706 4.753392 2.436063 23 C 5.072603 5.083756 2.795916 5.192212 6.526374 24 C 4.938977 5.557493 7.045849 5.329074 3.582397 25 C 5.630808 3.473671 4.198853 6.559707 6.141960 26 C 6.165789 6.697009 8.339443 6.598370 4.725868 27 C 5.224723 5.809450 7.065614 5.383490 4.123793 28 C 7.359062 7.826242 9.446228 7.675991 5.974288 29 C 6.587034 7.078697 8.337606 6.655140 5.508681 30 C 7.544022 7.996811 9.449636 7.704409 6.305408 31 C 8.918367 9.319336 10.749897 9.010536 7.715471 32 H 1.094123 2.815769 2.630220 2.149104 2.107337 33 H 2.801741 1.093014 3.464178 4.147063 2.576330 34 H 2.757095 1.089738 2.836836 4.229272 3.102405 35 H 2.167075 4.181527 3.549675 1.091204 2.747043 36 H 2.170852 4.239888 2.708520 1.092890 3.440630 37 H 2.162629 4.696527 4.018611 1.093007 2.716059 38 H 3.217601 2.406741 2.730279 3.778277 3.743864 39 H 3.772494 3.863511 2.131370 3.670079 4.955732 40 H 5.142643 5.092613 3.426599 5.614969 6.456987 41 H 5.636955 5.703280 3.426573 5.416236 7.034897 42 H 5.073393 2.869684 3.903713 6.378701 5.597268 43 H 4.944366 5.439370 7.185455 5.794628 3.496039 44 H 6.479043 4.456436 4.995536 7.275333 6.981665 45 H 6.348858 6.873153 8.603518 6.899558 4.853838 46 H 4.576770 5.210027 6.222973 4.631717 3.720180 47 H 8.296496 8.728889 10.428765 8.647638 6.869379 48 H 7.052521 7.510939 8.589720 6.988932 6.140654 16 17 18 19 20 16 C 0.000000 17 C 2.371325 0.000000 18 C 6.633477 6.822909 0.000000 19 C 1.384801 2.782871 7.993915 0.000000 20 C 2.758562 1.391225 8.157301 2.424995 0.000000 21 C 3.732946 4.262354 6.814616 4.485111 4.940625 22 C 6.644915 7.294620 1.373019 7.998295 8.559591 23 C 2.367291 2.384908 8.646543 1.386321 1.385654 24 C 7.911285 7.807841 1.469392 9.263910 9.176377 25 C 4.866115 4.287428 7.256836 5.524946 5.007587 26 C 9.121175 9.165010 2.508848 10.487528 10.529718 27 C 8.118033 7.595403 2.481437 9.421826 8.967662 28 C 10.319873 10.163311 3.777910 11.679057 11.541377 29 C 9.440841 8.766718 3.760836 10.727789 10.128930 30 C 10.467712 9.989470 4.269695 11.792787 11.364190 31 C 11.814234 11.208757 5.697733 13.125139 12.574167 32 H 2.728968 3.856830 4.305018 3.961409 4.823057 33 H 4.143544 4.481627 3.615538 5.472602 5.738353 34 H 2.906466 4.127419 4.756030 4.182486 5.123898 35 H 4.555562 3.862180 4.093359 5.578327 5.013094 36 H 3.359400 3.029613 5.341995 4.145930 3.872180 37 H 4.533201 4.652315 4.289948 5.500591 5.599492 38 H 4.021450 2.894213 4.927789 5.075452 4.215226 39 H 3.352615 1.084106 6.622572 3.866925 2.147062 40 H 2.152377 3.866274 8.641396 1.083461 3.411345 41 H 3.842609 2.165232 8.929489 3.400988 1.084126 42 H 3.663707 4.760335 7.078893 4.345370 5.318935 43 H 7.561019 8.332022 2.219975 8.903127 9.583360 44 H 5.750806 4.833301 7.967417 6.303392 5.456077 45 H 9.240056 9.552489 2.742241 10.608260 10.890764 46 H 7.359743 6.638411 2.670688 8.618872 7.999458 47 H 11.248988 11.192052 4.652849 12.616630 12.568583 48 H 9.783875 8.852312 4.628421 11.016706 10.182033 21 22 23 24 25 21 C 0.000000 22 C 6.857961 0.000000 23 C 5.015386 8.841566 0.000000 24 C 7.812703 2.536034 9.804895 0.000000 25 C 2.088181 7.662401 5.561982 7.957759 0.000000 26 C 8.869863 3.022952 11.104135 1.403133 9.092308 27 C 7.966842 3.773191 9.771799 1.402426 7.755223 28 C 9.909499 4.405509 12.212588 2.424592 9.920628 29 C 9.106997 4.954436 11.009012 2.425530 8.705941 30 C 10.020599 5.212269 12.173879 2.800485 9.748237 31 C 11.248624 6.616535 13.446272 4.228543 10.827625 32 H 4.921271 4.209160 4.837821 5.685731 6.017532 33 H 3.204684 3.816908 6.125723 4.638034 3.869476 34 H 2.644179 4.569327 5.117985 6.020582 4.133106 35 H 6.391396 4.867887 5.742282 4.897772 6.517754 36 H 6.129341 5.776929 4.336701 6.394010 6.562197 37 H 6.984859 4.629607 5.949259 5.350080 7.578004 38 H 3.682298 5.660026 5.120027 5.622524 3.149149 39 H 4.650683 7.285234 3.371277 7.438744 4.230349 40 H 5.000443 8.494719 2.162407 9.974877 6.277326 41 H 5.723260 9.435226 2.145232 9.853031 5.467443 42 H 1.081058 6.915070 5.115498 8.191620 3.147926 43 H 7.591167 1.080765 9.810105 2.945656 8.466335 44 H 3.133931 8.487354 6.144865 8.529454 1.081410 45 H 9.029689 2.726497 11.342843 2.164684 9.479278 46 H 7.351025 4.039953 8.870303 2.147232 7.027406 47 H 10.768989 5.064636 13.200917 3.407423 10.842501 48 H 9.427097 5.896199 11.166282 3.408767 8.797238 26 27 28 29 30 26 C 0.000000 27 C 2.414511 0.000000 28 C 1.384548 2.788613 0.000000 29 C 2.790169 1.385333 2.428088 0.000000 30 C 2.410790 2.409734 1.402516 1.401467 0.000000 31 C 3.715932 3.715598 2.451305 2.450788 1.428058 32 H 6.801566 6.144219 8.070850 7.522959 8.390278 33 H 5.726735 4.937457 6.826016 6.176528 7.023421 34 H 7.049941 6.480575 8.270283 7.789236 8.600725 35 H 6.228823 4.697284 7.171933 5.883517 7.027476 36 H 7.680828 6.372855 8.743067 7.613488 8.717512 37 H 6.498461 5.555762 7.598638 6.805716 7.736281 38 H 6.952456 5.275337 7.809897 6.355232 7.553353 39 H 8.826361 7.046529 9.716962 8.125600 9.408860 40 H 11.138710 10.241774 12.378993 11.574894 12.583111 41 H 11.232049 9.514306 12.171503 10.598435 11.887014 42 H 9.178285 8.508592 10.297940 9.703921 10.540991 43 H 2.915894 4.317738 4.249904 5.316919 5.291788 44 H 9.664997 8.176474 10.383125 9.007274 10.084714 45 H 1.084691 3.404103 2.130164 3.874754 3.387406 46 H 3.393511 1.084095 3.872645 2.145893 3.395741 47 H 2.145988 3.873243 1.084639 3.410876 2.159946 48 H 3.874916 2.147846 3.410937 1.084754 2.158754 31 32 33 34 35 31 C 0.000000 32 H 9.790372 0.000000 33 H 8.339859 3.268075 0.000000 34 H 9.962404 2.602752 1.778540 0.000000 35 H 8.269338 3.059631 4.254830 4.737828 0.000000 36 H 9.997297 2.495266 4.717546 4.530487 1.775964 37 H 9.045324 2.474278 4.853450 4.867070 1.773932 38 H 8.721850 4.030024 2.583197 3.459764 3.481401 39 H 10.559376 4.320668 4.515656 4.583947 3.565046 40 H 13.942102 4.484375 6.153566 4.665014 6.445441 41 H 13.034598 5.804150 6.588278 6.122278 5.578318 42 H 11.815006 4.878418 3.588766 2.542973 6.821416 43 H 6.625165 5.141585 4.655360 5.347168 5.925414 44 H 11.068352 6.949401 4.762930 5.185178 7.114397 45 H 4.579425 6.829414 5.926064 7.062729 6.690579 46 H 4.593730 5.582552 4.454440 5.982541 3.845198 47 H 2.675568 8.945852 7.712270 9.106096 8.189565 48 H 2.674643 8.054735 6.669553 8.318822 6.102914 36 37 38 39 40 36 H 0.000000 37 H 1.771997 0.000000 38 H 3.983855 4.812539 0.000000 39 H 3.189908 4.729208 2.404727 0.000000 40 H 4.944878 6.141041 6.054914 4.950297 0.000000 41 H 4.545645 6.311353 4.762346 2.496960 4.300048 42 H 6.391642 7.154848 4.510928 5.324163 4.640277 43 H 6.812863 5.591875 6.653429 8.344293 9.330999 44 H 7.245299 8.325479 3.672854 4.609376 7.090405 45 H 7.986319 6.706186 7.473017 9.326206 11.169957 46 H 5.548706 4.951784 4.368252 6.032161 9.492103 47 H 9.725924 8.509082 8.838682 10.772860 13.278002 48 H 7.863598 7.222598 6.446639 8.104658 11.922109 41 42 43 44 45 41 H 0.000000 42 H 6.192017 0.000000 43 H 10.478291 7.574838 0.000000 44 H 5.723088 4.165264 9.294140 0.000000 45 H 11.664541 9.214754 2.254849 10.134542 0.000000 46 H 8.498895 7.959403 4.791127 7.421372 4.297437 47 H 13.220741 11.109008 4.697798 11.313229 2.452063 48 H 10.547544 10.114528 6.338467 8.979298 4.959478 46 47 48 46 H 0.000000 47 H 4.957280 0.000000 48 H 2.478158 4.306978 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2774879 0.0624716 0.0595437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.4161469695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.001335 -0.002386 0.000376 Rot= 1.000000 -0.000020 0.000107 0.000013 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2322 1855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1454 729. Error on total polarization charges = 0.01054 SCF Done: E(RPBE1PBE) = -1793.75103614 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000247423 -0.000053548 0.000039426 2 9 0.000273675 0.000191050 0.000339203 3 9 0.000481389 0.000094294 0.000153984 4 8 -0.000131303 0.000598364 0.000177605 5 7 -0.000006794 -0.000640013 0.000082067 6 7 -0.000280721 -0.000272258 0.000523082 7 7 -0.000114204 0.000223235 0.000475895 8 7 0.000718817 -0.000851774 -0.000256116 9 7 -0.000400472 -0.000130209 0.000176278 10 6 0.000291697 0.000032371 -0.000164704 11 6 0.000167588 -0.000255692 -0.000136818 12 6 -0.000501426 0.000380432 -0.000100304 13 6 0.000053340 -0.000185850 -0.000110141 14 6 -0.000043723 0.000006388 -0.000138466 15 6 0.000389797 -0.000059572 -0.000306028 16 6 -0.000091664 0.000032990 -0.000322285 17 6 -0.000055961 0.000004878 -0.000016663 18 6 -0.000066333 0.000244425 -0.000000198 19 6 0.000227713 0.000060944 0.000018100 20 6 0.000145694 -0.000061595 0.000186797 21 6 -0.000001933 0.000491510 0.000304555 22 6 0.000233580 -0.000024702 -0.000029709 23 6 -0.000712169 -0.000088406 -0.000336004 24 6 0.000277609 -0.000024824 0.000010641 25 6 -0.000245625 0.000644663 -0.000595801 26 6 -0.000056879 0.000147226 -0.000331772 27 6 -0.000057952 0.000007275 -0.000104772 28 6 -0.000411912 -0.000047795 -0.000098190 29 6 0.000027784 -0.000163845 0.000542466 30 6 0.000027122 0.000031038 -0.000120193 31 6 0.000633169 0.000208482 -0.000234155 32 1 0.000092624 -0.000090129 0.000089714 33 1 0.000020023 -0.000124186 -0.000066976 34 1 -0.000274320 -0.000168503 0.000160898 35 1 -0.000061501 0.000106185 0.000215677 36 1 -0.000163459 0.000060149 -0.000038845 37 1 -0.000026287 -0.000033518 0.000026831 38 1 -0.000153946 -0.000200098 -0.000158610 39 1 0.000145653 -0.000020749 0.000096980 40 1 -0.000011350 0.000000243 -0.000046675 41 1 -0.000062189 -0.000009740 0.000047591 42 1 -0.000078071 -0.000076731 0.000074495 43 1 0.000059675 -0.000010682 -0.000093605 44 1 -0.000012595 0.000083707 -0.000034086 45 1 -0.000055205 -0.000060305 0.000117006 46 1 -0.000134121 -0.000063577 0.000100833 47 1 0.000101955 0.000042259 -0.000090248 48 1 0.000090637 0.000026193 -0.000028761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851774 RMS 0.000242600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742517 RMS 0.000170238 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.16D-05 DEPred=-5.21D-05 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.00D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00325 0.00388 0.00672 0.00699 0.00871 Eigenvalues --- 0.00965 0.01160 0.01268 0.01496 0.01684 Eigenvalues --- 0.01697 0.01698 0.01729 0.01793 0.01822 Eigenvalues --- 0.01985 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02168 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02269 Eigenvalues --- 0.02270 0.02282 0.02350 0.02411 0.02505 Eigenvalues --- 0.02555 0.02572 0.02904 0.03840 0.04782 Eigenvalues --- 0.04842 0.05098 0.05512 0.05612 0.05685 Eigenvalues --- 0.05848 0.06692 0.07392 0.09332 0.12794 Eigenvalues --- 0.14531 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16049 0.16141 0.16961 Eigenvalues --- 0.17266 0.18775 0.19001 0.21972 0.22319 Eigenvalues --- 0.22570 0.22996 0.23242 0.23612 0.23943 Eigenvalues --- 0.24061 0.24276 0.24809 0.24886 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25150 0.25282 Eigenvalues --- 0.26302 0.27213 0.27789 0.29285 0.29558 Eigenvalues --- 0.29805 0.31452 0.32366 0.33458 0.34357 Eigenvalues --- 0.34436 0.34452 0.34541 0.34805 0.35019 Eigenvalues --- 0.35353 0.35387 0.35408 0.35450 0.35483 Eigenvalues --- 0.35513 0.35604 0.35794 0.35835 0.35921 Eigenvalues --- 0.35952 0.39801 0.41136 0.41677 0.42395 Eigenvalues --- 0.42942 0.43056 0.44565 0.45564 0.45722 Eigenvalues --- 0.46501 0.46727 0.47286 0.47606 0.47637 Eigenvalues --- 0.48087 0.48136 0.48299 0.49126 0.52173 Eigenvalues --- 0.52955 0.53341 0.55299 0.56996 0.59173 Eigenvalues --- 0.61440 0.64846 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.79213863D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40349 0.42951 0.16732 0.05609 -0.05640 Iteration 1 RMS(Cart)= 0.02015763 RMS(Int)= 0.00008152 Iteration 2 RMS(Cart)= 0.00015784 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30058 0.00007 0.00063 -0.00009 0.00054 3.30112 R2 3.23129 0.00036 0.00006 0.00087 0.00093 3.23222 R3 2.55072 0.00037 0.00013 0.00062 0.00075 2.55147 R4 2.53229 -0.00051 -0.00024 -0.00068 -0.00092 2.53137 R5 2.65493 -0.00002 0.00033 -0.00096 -0.00063 2.65429 R6 1.84535 -0.00016 -0.00006 -0.00002 -0.00008 1.84527 R7 2.55004 0.00030 0.00081 -0.00069 0.00012 2.55016 R8 2.73691 -0.00023 -0.00031 -0.00005 -0.00036 2.73655 R9 2.53334 -0.00006 -0.00026 0.00061 0.00035 2.53369 R10 2.45490 -0.00052 -0.00004 -0.00080 -0.00084 2.45407 R11 2.60147 -0.00018 0.00064 -0.00106 -0.00042 2.60106 R12 2.49960 -0.00003 -0.00027 0.00039 0.00012 2.49973 R13 2.50217 -0.00015 0.00061 -0.00132 -0.00070 2.50147 R14 2.55661 -0.00021 0.00049 -0.00098 -0.00049 2.55613 R15 2.19750 -0.00046 0.00012 -0.00041 -0.00029 2.19721 R16 2.94626 0.00043 0.00194 -0.00117 0.00077 2.94703 R17 2.92111 -0.00006 0.00056 -0.00048 0.00008 2.92119 R18 2.89823 -0.00038 0.00039 -0.00106 -0.00067 2.89757 R19 2.89071 -0.00016 0.00043 -0.00079 -0.00036 2.89035 R20 2.84332 0.00013 0.00045 -0.00043 0.00002 2.84334 R21 2.06759 0.00005 -0.00047 0.00084 0.00037 2.06796 R22 2.06550 -0.00002 -0.00012 0.00014 0.00002 2.06551 R23 2.05931 0.00030 -0.00007 0.00040 0.00034 2.05964 R24 2.63698 -0.00033 -0.00016 -0.00029 -0.00045 2.63652 R25 2.63891 -0.00022 0.00053 -0.00086 -0.00033 2.63859 R26 2.06208 -0.00015 -0.00005 -0.00021 -0.00026 2.06182 R27 2.06526 0.00015 -0.00006 0.00029 0.00024 2.06550 R28 2.06548 0.00003 -0.00011 0.00017 0.00007 2.06555 R29 2.61689 -0.00009 -0.00020 0.00006 -0.00014 2.61675 R30 2.62903 0.00001 -0.00015 0.00006 -0.00009 2.62895 R31 2.04866 0.00002 -0.00005 0.00013 0.00008 2.04875 R32 2.59463 -0.00009 -0.00030 0.00020 -0.00010 2.59453 R33 2.77675 0.00005 0.00024 -0.00019 0.00005 2.77680 R34 2.61977 0.00010 0.00030 -0.00014 0.00015 2.61992 R35 2.04744 -0.00003 0.00011 -0.00018 -0.00007 2.04738 R36 2.61851 -0.00001 0.00027 -0.00025 0.00002 2.61853 R37 2.04870 -0.00002 0.00018 -0.00023 -0.00005 2.04865 R38 2.04290 0.00012 0.00008 0.00011 0.00018 2.04309 R39 2.04235 -0.00003 0.00021 -0.00031 -0.00010 2.04225 R40 2.65154 -0.00027 0.00020 -0.00073 -0.00052 2.65101 R41 2.65020 -0.00018 0.00092 -0.00131 -0.00039 2.64981 R42 2.04357 0.00009 0.00021 -0.00016 0.00006 2.04363 R43 2.61642 -0.00006 -0.00025 0.00021 -0.00004 2.61637 R44 2.04977 0.00013 -0.00004 0.00032 0.00028 2.05005 R45 2.61790 0.00004 -0.00042 0.00050 0.00008 2.61798 R46 2.04864 0.00005 -0.00024 0.00040 0.00016 2.04880 R47 2.65037 -0.00016 0.00059 -0.00095 -0.00036 2.65001 R48 2.04967 0.00003 0.00006 0.00001 0.00007 2.04974 R49 2.64839 -0.00018 0.00030 -0.00063 -0.00033 2.64805 R50 2.04989 0.00004 0.00016 -0.00009 0.00007 2.04996 R51 2.69864 0.00025 -0.00044 0.00095 0.00051 2.69915 A1 1.56410 -0.00005 0.00041 -0.00073 -0.00031 1.56378 A2 1.86879 0.00006 0.00102 -0.00024 0.00078 1.86957 A3 2.09692 -0.00020 -0.00006 0.00011 0.00005 2.09697 A4 1.91181 -0.00020 0.00000 -0.00068 -0.00068 1.91113 A5 2.27341 0.00040 0.00010 0.00063 0.00072 2.27413 A6 1.95426 0.00036 0.00042 0.00035 0.00077 1.95503 A7 1.79201 0.00045 0.00177 -0.00091 0.00087 1.79288 A8 1.78939 0.00074 0.00261 -0.00156 0.00104 1.79043 A9 1.87293 0.00006 0.00144 -0.00079 0.00065 1.87358 A10 1.90447 -0.00006 0.00094 -0.00049 0.00044 1.90492 A11 1.93131 0.00006 -0.00052 0.00024 -0.00028 1.93102 A12 1.91796 0.00037 -0.00012 0.00155 0.00143 1.91939 A13 1.91099 -0.00023 -0.00062 -0.00121 -0.00183 1.90916 A14 1.92546 -0.00018 -0.00104 0.00069 -0.00035 1.92511 A15 1.94373 -0.00049 0.00016 -0.00205 -0.00188 1.94185 A16 1.96886 0.00029 0.00115 -0.00047 0.00068 1.96954 A17 1.85492 0.00014 -0.00049 0.00104 0.00055 1.85547 A18 1.91992 0.00013 0.00020 -0.00016 0.00005 1.91996 A19 1.89981 0.00005 -0.00073 0.00102 0.00029 1.90010 A20 1.87298 -0.00012 -0.00041 0.00083 0.00042 1.87340 A21 1.94343 0.00005 0.00029 0.00033 0.00062 1.94405 A22 1.89281 -0.00009 -0.00072 0.00068 -0.00003 1.89278 A23 1.87766 0.00014 0.00025 0.00014 0.00039 1.87805 A24 1.89739 -0.00009 0.00023 -0.00136 -0.00113 1.89626 A25 1.94673 -0.00010 -0.00015 -0.00029 -0.00044 1.94628 A26 1.90482 0.00009 0.00007 0.00056 0.00063 1.90545 A27 2.14737 -0.00043 -0.00026 0.00006 -0.00020 2.14717 A28 2.10625 0.00024 0.00036 -0.00043 -0.00006 2.10618 A29 2.02956 0.00018 -0.00009 0.00035 0.00026 2.02982 A30 1.92743 -0.00028 0.00014 -0.00185 -0.00170 1.92573 A31 1.93091 -0.00007 0.00005 -0.00024 -0.00019 1.93072 A32 1.91943 0.00005 -0.00013 0.00058 0.00045 1.91988 A33 1.89904 0.00013 0.00001 0.00040 0.00040 1.89944 A34 1.89569 0.00012 0.00012 0.00046 0.00058 1.89627 A35 1.89052 0.00004 -0.00020 0.00071 0.00051 1.89104 A36 1.98304 -0.00010 -0.00068 0.00050 -0.00019 1.98285 A37 2.10827 0.00030 0.00046 0.00029 0.00075 2.10902 A38 2.19152 -0.00020 0.00016 -0.00068 -0.00053 2.19100 A39 2.08287 -0.00027 -0.00024 -0.00013 -0.00037 2.08250 A40 2.04229 0.00030 0.00002 0.00042 0.00044 2.04273 A41 2.15803 -0.00003 0.00022 -0.00029 -0.00007 2.15796 A42 2.13431 -0.00011 -0.00000 -0.00026 -0.00026 2.13404 A43 2.05796 -0.00012 -0.00013 -0.00095 -0.00107 2.05688 A44 2.09089 0.00023 0.00013 0.00121 0.00134 2.09223 A45 2.00131 -0.00010 -0.00001 -0.00029 -0.00030 2.00101 A46 2.07800 -0.00015 0.00072 -0.00143 -0.00070 2.07730 A47 2.20386 0.00025 -0.00071 0.00172 0.00101 2.20487 A48 2.04830 0.00003 -0.00008 0.00030 0.00022 2.04852 A49 2.11016 0.00003 0.00005 0.00013 0.00018 2.11034 A50 2.12473 -0.00005 0.00002 -0.00042 -0.00040 2.12433 A51 2.06602 0.00006 -0.00004 0.00042 0.00038 2.06640 A52 2.12107 0.00004 0.00013 0.00018 0.00031 2.12137 A53 2.09610 -0.00011 -0.00009 -0.00060 -0.00069 2.09541 A54 1.92747 -0.00029 -0.00161 0.00149 -0.00012 1.92734 A55 2.14362 0.00014 0.00015 0.00001 0.00015 2.14378 A56 2.21204 0.00015 0.00147 -0.00147 -0.00000 2.21203 A57 1.92204 -0.00010 -0.00014 0.00017 0.00003 1.92207 A58 2.10646 0.00015 0.00033 0.00015 0.00048 2.10694 A59 2.25466 -0.00005 -0.00019 -0.00032 -0.00051 2.25415 A60 2.06882 0.00002 0.00010 0.00002 0.00013 2.06894 A61 2.08422 0.00011 -0.00010 0.00050 0.00040 2.08461 A62 2.13015 -0.00014 -0.00000 -0.00052 -0.00052 2.12963 A63 2.12396 0.00018 -0.00099 0.00173 0.00074 2.12471 A64 2.08626 -0.00017 0.00059 -0.00132 -0.00073 2.08553 A65 2.07296 -0.00001 0.00040 -0.00041 -0.00001 2.07295 A66 2.00404 -0.00071 -0.00276 0.00167 -0.00109 2.00295 A67 2.12182 0.00038 0.00115 -0.00042 0.00072 2.12255 A68 2.15731 0.00033 0.00161 -0.00125 0.00036 2.15767 A69 2.10937 0.00002 -0.00026 0.00030 0.00005 2.10942 A70 2.10145 -0.00007 0.00013 -0.00049 -0.00036 2.10109 A71 2.07234 0.00004 0.00013 0.00018 0.00031 2.07265 A72 2.11065 -0.00010 -0.00004 -0.00039 -0.00043 2.11022 A73 2.07483 -0.00012 0.00029 -0.00116 -0.00087 2.07396 A74 2.09771 0.00023 -0.00025 0.00155 0.00130 2.09901 A75 2.09025 0.00014 -0.00031 0.00077 0.00047 2.09071 A76 2.09829 0.00007 -0.00027 0.00086 0.00059 2.09888 A77 2.09464 -0.00021 0.00058 -0.00163 -0.00106 2.09359 A78 2.08907 0.00021 -0.00054 0.00139 0.00085 2.08992 A79 2.10004 -0.00001 0.00003 0.00011 0.00014 2.10018 A80 2.09408 -0.00020 0.00051 -0.00151 -0.00099 2.09309 A81 2.09406 -0.00026 0.00075 -0.00167 -0.00092 2.09314 A82 2.09429 0.00007 -0.00037 0.00062 0.00025 2.09453 A83 2.09483 0.00018 -0.00038 0.00106 0.00068 2.09551 A84 3.14158 0.00001 0.00034 -0.00085 -0.00051 3.14107 A85 3.14114 0.00001 0.00019 -0.00011 0.00008 3.14123 D1 0.00667 0.00001 0.00009 -0.00026 -0.00017 0.00650 D2 3.12144 0.00002 -0.00237 0.00373 0.00137 3.12281 D3 -0.00525 0.00003 0.00050 0.00022 0.00072 -0.00453 D4 3.13063 0.00002 0.00050 0.00000 0.00050 3.13114 D5 -2.80132 -0.00036 -0.00062 -0.00175 -0.00237 -2.80370 D6 -0.72391 0.00007 0.00057 -0.00063 -0.00006 -0.72397 D7 1.39782 -0.00016 -0.00044 0.00006 -0.00038 1.39743 D8 3.10050 -0.00003 -0.00041 -0.00059 -0.00100 3.09949 D9 0.00313 -0.00013 -0.00115 -0.00186 -0.00301 0.00012 D10 -0.99010 -0.00001 -0.00488 0.00285 -0.00203 -0.99213 D11 1.09685 -0.00015 -0.00488 0.00181 -0.00307 1.09378 D12 -3.12821 -0.00001 -0.00505 0.00292 -0.00213 -3.13034 D13 2.09687 0.00009 -0.00397 0.00438 0.00040 2.09727 D14 -2.09937 -0.00005 -0.00397 0.00334 -0.00064 -2.10000 D15 -0.04124 0.00008 -0.00414 0.00444 0.00031 -0.04094 D16 -0.00865 0.00015 0.00119 0.00193 0.00312 -0.00553 D17 -3.13920 0.00002 0.00094 -0.00051 0.00043 -3.13877 D18 -3.10012 0.00006 0.00036 0.00051 0.00087 -3.09924 D19 0.05252 -0.00007 0.00011 -0.00192 -0.00182 0.05070 D20 -0.00606 -0.00004 -0.00066 0.00021 -0.00045 -0.00650 D21 -3.11932 -0.00006 0.00193 -0.00402 -0.00209 -3.12141 D22 0.00190 0.00006 0.00108 -0.00004 0.00104 0.00294 D23 -3.13384 0.00001 0.00013 0.00000 0.00013 -3.13371 D24 0.00335 0.00007 0.00077 0.00125 0.00202 0.00537 D25 3.14093 0.00003 0.00058 -0.00012 0.00046 3.14139 D26 0.00988 -0.00009 -0.00065 -0.00108 -0.00173 0.00816 D27 3.13990 0.00005 -0.00039 0.00149 0.00110 3.14099 D28 -0.00832 0.00001 -0.00010 -0.00014 -0.00024 -0.00856 D29 3.13738 0.00005 0.00010 0.00125 0.00135 3.13873 D30 -0.91345 -0.00007 -0.01309 -0.00086 -0.01395 -0.92740 D31 1.25536 -0.00005 -0.01183 -0.00301 -0.01483 1.24052 D32 -2.98001 0.00005 -0.01201 -0.00160 -0.01361 -2.99362 D33 -2.98216 -0.00023 -0.01499 -0.00066 -0.01565 -2.99781 D34 -0.81336 -0.00022 -0.01372 -0.00281 -0.01653 -0.82989 D35 1.23446 -0.00012 -0.01390 -0.00141 -0.01531 1.21915 D36 1.18357 -0.00009 -0.01323 -0.00172 -0.01495 1.16862 D37 -2.93081 -0.00008 -0.01196 -0.00387 -0.01583 -2.94664 D38 -0.88299 0.00002 -0.01214 -0.00247 -0.01461 -0.89760 D39 1.17738 -0.00036 -0.01213 0.00014 -0.01199 1.16539 D40 -0.90685 -0.00022 -0.01157 -0.00003 -0.01160 -0.91845 D41 -3.00798 -0.00021 -0.01171 0.00034 -0.01137 -3.01935 D42 -3.05664 -0.00011 -0.00990 -0.00021 -0.01012 -3.06676 D43 1.14232 0.00003 -0.00934 -0.00039 -0.00973 1.13259 D44 -0.95882 0.00004 -0.00949 -0.00001 -0.00950 -0.96832 D45 -0.94789 -0.00028 -0.01142 -0.00027 -0.01170 -0.95959 D46 -3.03212 -0.00014 -0.01086 -0.00045 -0.01131 -3.04343 D47 1.14993 -0.00013 -0.01101 -0.00007 -0.01108 1.13885 D48 -3.10634 0.00024 0.01223 -0.00125 0.01097 -3.09537 D49 0.03877 0.00020 0.00981 0.00199 0.01179 0.05056 D50 1.11588 0.00027 0.01116 0.00032 0.01148 1.12736 D51 -2.02219 0.00023 0.00874 0.00356 0.01230 -2.00989 D52 -0.99703 0.00008 0.01237 -0.00126 0.01111 -0.98592 D53 2.14808 0.00004 0.00995 0.00198 0.01193 2.16001 D54 1.12317 0.00006 0.00281 -0.00088 0.00193 1.12509 D55 -0.98036 0.00012 0.00268 -0.00001 0.00267 -0.97770 D56 -3.06808 0.00007 0.00297 -0.00111 0.00186 -3.06622 D57 -1.07299 -0.00005 0.00105 0.00134 0.00239 -1.07061 D58 3.10666 0.00000 0.00092 0.00221 0.00313 3.10979 D59 1.01894 -0.00004 0.00121 0.00111 0.00232 1.02126 D60 -3.12061 -0.00002 0.00187 -0.00018 0.00169 -3.11893 D61 1.05904 0.00004 0.00173 0.00069 0.00242 1.06147 D62 -1.02868 -0.00001 0.00203 -0.00041 0.00162 -1.02706 D63 1.92657 0.00020 0.00303 -0.00139 0.00164 1.92821 D64 -1.24524 0.00022 0.00025 0.00313 0.00338 -1.24186 D65 -2.17480 -0.00013 0.00424 -0.00454 -0.00029 -2.17509 D66 0.93658 -0.00011 0.00146 -0.00002 0.00144 0.93803 D67 -0.11056 -0.00006 0.00324 -0.00291 0.00032 -0.11023 D68 3.00082 -0.00004 0.00046 0.00160 0.00206 3.00288 D69 -0.00229 0.00011 0.00114 -0.00001 0.00113 -0.00116 D70 3.14073 -0.00001 -0.00095 0.00144 0.00050 3.14123 D71 3.13593 0.00015 0.00346 -0.00312 0.00034 3.13627 D72 -0.00424 0.00002 0.00138 -0.00166 -0.00029 -0.00453 D73 -3.14094 -0.00001 0.00052 -0.00128 -0.00076 3.14148 D74 0.00880 0.00003 0.00054 -0.00113 -0.00059 0.00821 D75 0.00394 -0.00004 -0.00175 0.00175 0.00000 0.00395 D76 -3.12951 -0.00001 -0.00172 0.00190 0.00018 -3.12933 D77 -3.13859 -0.00012 -0.00218 0.00184 -0.00033 -3.13892 D78 0.00312 -0.00009 -0.00165 0.00138 -0.00027 0.00285 D79 0.00160 0.00001 -0.00014 0.00042 0.00029 0.00189 D80 -3.13987 0.00003 0.00039 -0.00004 0.00034 -3.13953 D81 -0.00111 0.00003 0.00088 -0.00062 0.00027 -0.00084 D82 -3.14056 0.00001 0.00049 -0.00071 -0.00022 -3.14078 D83 3.13219 -0.00001 0.00086 -0.00078 0.00008 3.13227 D84 -0.00726 -0.00003 0.00046 -0.00087 -0.00041 -0.00766 D85 0.00314 -0.00005 -0.00099 -0.00015 -0.00115 0.00199 D86 -3.13213 -0.00004 -0.00099 0.00009 -0.00091 -3.13303 D87 3.13838 -0.00000 0.00005 -0.00022 -0.00016 3.13822 D88 0.00312 0.00000 0.00005 0.00002 0.00008 0.00319 D89 -3.03446 -0.00001 0.00246 -0.00244 0.00002 -3.03444 D90 0.10706 -0.00000 0.00257 -0.00234 0.00023 0.10730 D91 0.11374 -0.00006 0.00138 -0.00238 -0.00100 0.11273 D92 -3.02793 -0.00005 0.00149 -0.00228 -0.00079 -3.02872 D93 3.14125 0.00002 0.00037 -0.00016 0.00021 3.14147 D94 0.00155 -0.00002 -0.00083 0.00083 0.00001 0.00155 D95 -0.00046 -0.00001 -0.00015 0.00031 0.00016 -0.00030 D96 -3.14017 -0.00004 -0.00135 0.00130 -0.00005 -3.14022 D97 -3.14147 -0.00003 -0.00074 0.00027 -0.00048 3.14123 D98 -0.00178 0.00000 0.00047 -0.00074 -0.00027 -0.00205 D99 -0.00199 -0.00002 -0.00036 0.00035 -0.00000 -0.00199 D100 3.13771 0.00002 0.00086 -0.00065 0.00021 3.13791 D101 -3.13657 0.00000 0.00009 0.00018 0.00027 -3.13630 D102 0.01257 0.00001 0.00002 0.00051 0.00053 0.01311 D103 0.00509 -0.00000 -0.00002 0.00008 0.00006 0.00515 D104 -3.12895 0.00000 -0.00009 0.00041 0.00032 -3.12863 D105 3.13784 -0.00001 0.00000 -0.00037 -0.00036 3.13748 D106 -0.00172 -0.00001 -0.00001 -0.00038 -0.00038 -0.00211 D107 -0.00383 -0.00000 0.00011 -0.00027 -0.00015 -0.00398 D108 3.13980 -0.00000 0.00011 -0.00028 -0.00017 3.13962 D109 -0.00294 0.00000 -0.00007 0.00017 0.00010 -0.00285 D110 -3.14056 0.00000 -0.00010 0.00018 0.00008 -3.14048 D111 3.13122 0.00000 0.00000 -0.00017 -0.00016 3.13106 D112 -0.00640 -0.00000 -0.00002 -0.00015 -0.00018 -0.00658 D113 0.00043 0.00000 -0.00011 0.00021 0.00010 0.00053 D114 -3.13973 0.00000 0.00006 -0.00001 0.00005 -3.13968 D115 3.13997 0.00000 -0.00010 0.00022 0.00011 3.14008 D116 -0.00019 0.00000 0.00007 -0.00000 0.00006 -0.00013 D117 -0.00054 -0.00000 0.00007 -0.00023 -0.00015 -0.00070 D118 -3.14041 -0.00001 -0.00012 -0.00007 -0.00019 -3.14060 D119 3.13708 -0.00000 0.00010 -0.00023 -0.00014 3.13695 D120 -0.00278 -0.00000 -0.00010 -0.00007 -0.00017 -0.00296 D121 0.00179 0.00000 0.00002 0.00004 0.00006 0.00185 D122 -3.14153 0.00000 0.00021 -0.00012 0.00009 -3.14144 D123 -3.14123 0.00000 -0.00015 0.00026 0.00011 -3.14112 D124 -0.00136 0.00001 0.00004 0.00010 0.00014 -0.00122 Item Value Threshold Converged? Maximum Force 0.000743 0.000002 NO RMS Force 0.000170 0.000001 NO Maximum Displacement 0.079039 0.000006 NO RMS Displacement 0.020191 0.000004 NO Predicted change in Energy=-2.897338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755231 -1.697958 2.576137 2 9 0 -3.570587 -1.117275 1.736981 3 9 0 -6.995423 -1.097296 -1.445708 4 8 0 -0.859310 0.278069 -1.248547 5 7 0 -2.127833 2.036540 0.723754 6 7 0 1.548397 -1.022416 0.237407 7 7 0 -1.813642 2.736146 -0.386631 8 7 0 -3.511986 3.731475 0.710269 9 7 0 8.642926 0.946387 -1.680147 10 6 0 -1.552894 -0.212803 -0.130127 11 6 0 -0.886287 -1.563342 0.274507 12 6 0 -1.431481 0.803831 1.028017 13 6 0 -3.027664 -0.455574 -0.472483 14 6 0 -0.808192 -2.521599 -0.915045 15 6 0 0.479068 -1.382486 0.880322 16 6 0 -3.964041 -0.892053 0.465190 17 6 0 -3.501207 -0.248809 -1.769636 18 6 0 2.651019 -0.968264 1.059491 19 6 0 -5.298513 -1.114918 0.170262 20 6 0 -4.831882 -0.458800 -2.116888 21 6 0 -3.141467 2.639938 1.361036 22 6 0 2.406318 -1.302600 2.368452 23 6 0 -5.709315 -0.888912 -1.134451 24 6 0 3.945084 -0.566673 0.490890 25 6 0 -2.674163 3.740175 -0.351626 26 6 0 5.128145 -0.613472 1.243339 27 6 0 4.007542 -0.123662 -0.838040 28 6 0 6.336853 -0.224823 0.691176 29 6 0 5.211162 0.266565 -1.402213 30 6 0 6.384898 0.218938 -0.638216 31 6 0 7.629525 0.619840 -1.212933 32 1 0 -1.528187 -2.004805 1.043018 33 1 0 -0.373974 1.033009 1.182459 34 1 0 -1.850780 0.408024 1.952917 35 1 0 -0.154194 -2.114421 -1.687652 36 1 0 -1.800440 -2.685489 -1.343142 37 1 0 -0.409072 -3.486591 -0.592188 38 1 0 -1.053370 1.233046 -1.310727 39 1 0 -2.792238 0.079366 -2.521331 40 1 0 -5.988570 -1.452424 0.934279 41 1 0 -5.186768 -0.295258 -3.128114 42 1 0 -3.564085 2.260702 2.281073 43 1 0 3.090418 -1.331976 3.204562 44 1 0 -2.687702 4.502166 -1.118894 45 1 0 5.111905 -0.963309 2.270095 46 1 0 3.094088 -0.088875 -1.420995 47 1 0 7.245834 -0.265952 1.281587 48 1 0 5.248453 0.609433 -2.430716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444557 0.000000 3 F 8.752638 4.675405 0.000000 4 O 4.597786 4.267480 6.291453 0.000000 5 N 5.068516 3.613131 6.182308 2.931099 0.000000 6 N 2.560298 5.334953 8.708349 3.113900 4.807121 7 N 5.919323 4.737662 6.532058 2.774130 1.349489 8 N 7.153276 4.956607 6.332425 4.774900 2.188348 9 N 9.344744 12.849334 15.773064 9.535482 11.089473 10 C 3.854477 2.894002 5.668703 1.404591 2.473704 11 C 2.830230 3.089219 6.363794 2.389815 3.834372 12 C 3.665698 2.961259 6.378953 2.405524 1.448120 13 C 5.014768 2.369461 4.135467 2.417077 2.907114 14 C 3.912930 4.078750 6.371191 2.819925 5.020334 15 C 1.746876 4.147760 7.833248 3.013434 4.302347 16 C 5.232314 1.350179 3.589280 3.734359 3.466291 17 C 6.253242 3.613227 3.610319 2.743857 3.650475 18 C 2.535089 6.260158 9.967272 4.382099 5.654997 19 C 6.540335 2.332454 2.343326 4.864149 4.504581 20 C 7.401070 4.108134 2.353522 4.132592 4.648425 21 C 5.956347 3.800280 6.057863 4.194829 1.340773 22 C 1.710417 6.013027 10.148039 5.123038 5.866294 23 C 7.497558 3.587677 1.339545 4.989730 4.983794 24 C 3.975327 7.638143 11.123249 5.178942 6.611450 25 C 7.064406 5.362898 6.578102 4.010528 2.087413 26 C 4.698386 8.727282 12.427629 6.546294 7.742206 27 C 4.971171 8.065113 11.062661 4.900628 6.689432 28 C 6.072702 10.002377 13.530597 7.469952 8.761605 29 C 6.288237 9.428079 12.282618 6.072428 7.843047 30 C 6.760155 10.321759 13.469131 7.270113 8.810518 31 C 8.184446 11.711622 14.727248 8.495787 10.048076 32 H 2.767419 2.332529 6.075195 3.303056 4.098046 33 H 3.267358 3.892242 7.435660 2.591386 2.072077 34 H 3.408058 2.308874 6.346967 3.353994 2.059045 35 H 4.379542 4.939044 6.920657 2.532589 5.190434 36 H 4.781989 3.883282 5.433298 3.110843 5.164959 37 H 3.820090 4.586269 7.058133 3.847880 5.932185 38 H 5.193220 4.598795 6.384098 0.976477 2.437045 39 H 6.459690 4.491213 4.495360 2.322858 3.847407 40 H 6.945130 2.569687 2.608488 5.836835 5.207925 41 H 8.355441 5.192004 2.597111 4.752722 5.443460 42 H 5.866392 3.421521 6.077757 4.868764 2.130331 43 H 2.445805 6.824140 11.108748 6.166261 6.688157 44 H 7.996786 6.365032 7.072287 4.604653 3.128597 45 H 4.428767 8.700206 12.665407 7.041113 7.987745 46 H 4.902700 7.446363 10.139811 3.974135 6.032064 47 H 6.771590 10.859425 14.523866 8.508284 9.668417 48 H 7.112079 9.905892 12.401438 6.229935 8.148430 6 7 8 9 10 6 N 0.000000 7 N 5.081291 0.000000 8 N 6.959207 2.253496 0.000000 9 N 7.608255 10.687200 12.696956 0.000000 10 C 3.226230 2.971546 4.483485 10.377911 0.000000 11 C 2.494326 4.447774 5.926152 10.046159 1.559503 12 C 3.583283 2.425101 3.605630 10.433032 1.545827 13 C 4.665360 3.415889 4.377768 11.816371 1.533326 14 C 3.021457 5.379037 7.003791 10.096333 2.549749 15 C 1.298636 4.881068 6.489225 8.867256 2.553045 16 C 5.518683 4.302749 4.652036 12.919673 2.574765 17 C 5.488642 3.697369 4.689638 12.203133 2.546607 18 C 1.376419 5.978889 7.758359 6.861083 4.433824 19 C 6.847864 5.223519 5.193343 14.213962 3.864415 20 C 6.824099 4.723478 5.224304 13.554916 3.841809 21 C 6.055593 2.196979 1.323720 12.287751 3.589605 22 C 2.314279 6.458329 7.944671 7.768164 4.806861 23 C 7.387435 5.373690 5.438678 14.479396 4.329159 24 C 2.452767 6.696386 8.609884 5.391889 5.544245 25 C 6.392124 1.322798 1.352644 11.732294 4.114892 26 C 3.740820 7.878144 9.685794 4.830488 6.832513 27 C 2.830501 6.501420 8.590847 4.831246 5.606027 28 C 4.875589 8.738396 10.613778 3.508971 7.932389 29 C 4.214934 7.515192 9.620888 3.509475 6.899308 30 C 5.069459 8.579958 10.587948 2.591041 7.965745 31 C 6.463792 9.712617 11.726647 1.162714 9.283458 32 H 3.328584 4.960041 6.078741 10.935114 2.141997 33 H 2.968739 2.726786 4.165549 9.460788 2.159811 34 H 4.067375 3.300761 3.917794 11.117862 2.193909 35 H 2.792336 5.289085 7.155368 9.314393 2.828143 36 H 4.059391 5.505381 6.951498 11.062007 2.765296 37 H 3.254546 6.382596 7.963978 10.137733 3.498502 38 H 3.775317 1.921270 4.046155 9.707564 1.932310 39 H 5.259816 3.545853 4.929420 11.498795 2.709094 40 H 7.581319 6.059616 5.749475 15.055570 4.727032 41 H 7.564254 5.299351 5.809704 13.960614 4.711662 42 H 6.410376 3.225948 2.152513 12.900768 3.997124 43 H 3.358224 7.314102 8.686298 7.738324 5.825208 44 H 7.092609 2.102146 2.149243 11.888722 4.949382 45 H 4.102914 8.288991 9.942110 5.632003 7.123474 46 H 2.451725 5.756429 7.923231 5.650533 4.824536 47 H 5.841519 9.688635 11.490715 3.491919 8.911419 48 H 4.844814 7.653390 9.816223 3.492756 7.226832 11 12 13 14 15 11 C 0.000000 12 C 2.543329 0.000000 13 C 2.524012 2.526934 0.000000 14 C 1.529506 3.901598 3.064373 0.000000 15 C 1.504632 2.907232 3.871229 2.485550 0.000000 16 C 3.155877 3.099461 1.395188 3.810493 4.489330 17 C 3.569919 3.635749 1.396281 3.626050 4.914274 18 C 3.671900 4.450631 5.904001 4.275252 2.218344 19 C 4.436179 4.401281 2.450431 4.829040 5.827196 20 C 4.744102 4.800769 2.441164 4.678638 6.167873 21 C 4.892233 2.531055 3.599575 6.104604 5.433163 22 C 3.910734 4.578484 6.190034 4.753986 2.436227 23 C 5.069676 5.083453 2.795932 5.170572 6.526791 24 C 4.937846 5.574428 7.039861 5.328416 3.581965 25 C 5.631681 3.474160 4.212348 6.558133 6.140213 26 C 6.165572 6.714448 8.335838 6.598459 4.726212 27 C 5.221111 5.824550 7.052511 5.380271 4.121594 28 C 7.357921 7.843380 9.439360 7.675076 5.974078 29 C 6.583224 7.093615 8.322507 6.651602 5.506546 30 C 7.541864 8.013377 9.438154 7.702448 6.304708 31 C 8.916155 9.335821 10.736874 9.008465 7.714925 32 H 1.094320 2.810341 2.635392 2.149298 2.107801 33 H 2.797835 1.093022 3.463637 4.150098 2.579455 34 H 2.762895 1.089916 2.830799 4.230235 3.128031 35 H 2.165575 4.185990 3.533445 1.091068 2.744310 36 H 2.170640 4.234841 2.690102 1.093016 3.440606 37 H 2.162817 4.698734 4.007295 1.093042 2.717413 38 H 3.218799 2.407678 2.729822 3.783390 3.740330 39 H 3.761362 3.869673 2.130578 3.644395 4.940617 40 H 5.145958 5.085915 3.426318 5.603521 6.468241 41 H 5.628499 5.708204 3.426340 5.387597 7.025050 42 H 5.081360 2.870649 3.904865 6.378129 5.619788 43 H 4.944991 5.454044 7.191639 5.795302 3.496254 44 H 6.478970 4.457017 5.011248 7.273747 6.975273 45 H 6.349860 6.890678 8.604191 6.900791 4.854931 46 H 4.570795 5.222582 6.205642 4.626221 3.715888 47 H 8.296314 8.746687 10.423890 8.647570 6.869991 48 H 7.047994 7.524769 8.571057 6.984523 6.138220 16 17 18 19 20 16 C 0.000000 17 C 2.371166 0.000000 18 C 6.642140 6.809659 0.000000 19 C 1.384725 2.782743 8.000455 0.000000 20 C 2.758257 1.391178 8.145106 2.424725 0.000000 21 C 3.735523 4.274971 6.831028 4.491072 4.955364 22 C 6.661263 7.289245 1.372967 8.014467 8.556974 23 C 2.367454 2.385148 8.643775 1.386403 1.385664 24 C 7.915858 7.788342 1.469418 9.265390 9.156816 25 C 4.877347 4.313553 7.246945 5.543600 5.040167 26 C 9.129675 9.147497 2.509149 10.493719 10.512716 27 C 8.113875 7.567354 2.480753 9.412859 8.937740 28 C 10.324955 10.141183 3.778060 11.680982 11.518707 29 C 9.434720 8.735329 3.760202 10.716083 10.094536 30 C 10.466726 9.961624 4.270072 11.787064 11.334106 31 C 11.811550 11.178446 5.698378 13.117041 12.540625 32 H 2.739614 3.858413 4.305863 3.971014 4.825924 33 H 4.136293 4.487483 3.629159 5.467103 5.743181 34 H 2.892992 4.124650 4.791510 4.169421 5.118756 35 H 4.543550 3.832718 4.090194 5.560114 4.980571 36 H 3.341803 3.001985 5.342003 4.122329 3.840113 37 H 4.526309 4.629353 4.293503 5.487512 5.572564 38 H 4.017703 2.897999 4.917946 5.072228 4.217748 39 H 3.352027 1.084150 6.599155 3.866833 2.147870 40 H 2.152388 3.866112 8.654050 1.083426 3.410987 41 H 3.842273 2.165349 8.911783 3.400531 1.084098 42 H 3.660227 4.765484 7.109571 4.342646 5.324008 43 H 7.580441 8.328590 2.219614 8.923466 9.583481 44 H 5.765065 4.863848 7.948139 6.326918 5.495879 45 H 9.253948 9.540211 2.742544 10.621162 10.880214 46 H 7.349829 6.606440 2.668792 8.603523 7.965056 47 H 11.256990 11.171801 4.653482 12.622061 12.548229 48 H 9.772962 8.816470 4.627887 10.998952 10.141635 21 22 23 24 25 21 C 0.000000 22 C 6.880146 0.000000 23 C 5.027333 8.849009 0.000000 24 C 7.826795 2.536657 9.795559 0.000000 25 C 2.088565 7.657655 5.590474 7.941865 0.000000 26 C 8.887351 3.024751 11.098661 1.402855 9.076022 27 C 7.973817 3.772984 9.751449 1.402218 7.733759 28 C 9.924420 4.407263 12.201806 2.424362 9.899851 29 C 9.112346 4.954527 10.984700 2.425093 8.680325 30 C 10.030447 5.213850 12.154980 2.800849 9.723571 31 C 11.257015 6.618458 13.424125 4.229176 10.800201 32 H 4.927215 4.210724 4.844421 5.685928 6.021884 33 H 3.205172 3.819905 6.125986 4.657416 3.869500 34 H 2.645305 4.606711 5.109028 6.056369 4.134261 35 H 6.389227 4.864900 5.715529 4.893429 6.512411 36 H 6.121365 5.777986 4.307034 6.392504 6.560156 37 H 6.986803 4.632669 5.927441 5.353284 7.577245 38 H 3.671214 5.651132 5.119727 5.609755 3.135688 39 H 4.663825 7.269442 3.371993 7.408262 4.257121 40 H 5.003553 8.517830 2.162215 9.982917 6.293006 41 H 5.740305 9.427721 2.144801 9.826575 5.505160 42 H 1.081154 6.953450 5.117409 8.221097 3.148318 43 H 7.616501 1.080711 9.821336 2.946211 8.461890 44 H 3.134302 8.473838 6.180138 8.501670 1.081441 45 H 9.051405 2.728552 11.344393 2.164339 9.466734 46 H 7.353113 4.038077 8.844324 2.146576 7.005562 47 H 10.786405 5.067231 13.193225 3.407431 10.822328 48 H 9.428207 5.896238 11.135439 3.408486 8.768808 26 27 28 29 30 26 C 0.000000 27 C 2.414085 0.000000 28 C 1.384525 2.788265 0.000000 29 C 2.789319 1.385377 2.427121 0.000000 30 C 2.410930 2.410213 1.402325 1.401290 0.000000 31 C 3.716347 3.716464 2.451548 2.451349 1.428327 32 H 6.803139 6.141773 8.071616 7.520446 8.389785 33 H 5.743512 4.961652 6.845342 6.201751 7.046980 34 H 7.088889 6.510920 8.308419 7.819714 8.635746 35 H 6.224681 4.690949 7.166805 5.876871 7.021794 36 H 7.680392 6.367946 8.741216 7.607935 8.713918 37 H 6.502672 5.556637 7.602214 6.806567 7.738933 38 H 6.938588 5.260885 7.794125 6.339307 7.537142 39 H 8.796887 7.007973 9.682614 8.083432 9.369387 40 H 11.152610 10.238602 12.388791 11.569274 12.584470 41 H 11.207510 9.476773 12.140254 10.555156 11.847676 42 H 9.213720 8.528986 10.331224 9.723587 10.567559 43 H 2.918042 4.317843 4.252321 5.317448 5.293947 44 H 9.635215 8.142694 10.347143 8.967310 10.044360 45 H 1.084840 3.403694 2.130457 3.874053 3.387698 46 H 3.392826 1.084179 3.872373 2.146786 3.396604 47 H 2.146355 3.872932 1.084677 3.409728 2.159160 48 H 3.874101 2.148000 3.409810 1.084790 2.158020 31 32 33 34 35 31 C 0.000000 32 H 9.789882 0.000000 33 H 8.364486 3.252687 0.000000 34 H 9.997183 2.598793 1.779092 0.000000 35 H 8.263645 3.058829 4.265226 4.742876 0.000000 36 H 9.993318 2.496240 4.716004 4.520660 1.776213 37 H 9.048047 2.474269 4.855655 4.870739 1.774220 38 H 8.705070 4.031036 2.591828 3.459465 3.486563 39 H 10.517469 4.318122 4.524985 4.584021 3.530863 40 H 13.941209 4.495771 6.145132 4.649752 6.430607 41 H 12.990870 5.805696 6.596084 6.118848 5.541758 42 H 11.840499 4.885920 3.590402 2.544704 6.820545 43 H 6.627770 5.143587 4.656616 5.386061 5.922287 44 H 11.023905 6.954065 4.762837 5.186373 7.107839 45 H 4.579985 6.832368 5.938275 7.103530 6.687347 46 H 4.595188 5.577417 4.479292 6.006823 3.837353 47 H 2.674785 8.947848 7.730369 9.146219 8.184963 48 H 2.674437 8.051331 6.696726 8.346012 6.095910 36 37 38 39 40 36 H 0.000000 37 H 1.772456 0.000000 38 H 3.989246 4.817301 0.000000 39 H 3.164840 4.702884 2.412509 0.000000 40 H 4.924178 6.131780 6.050455 4.950168 0.000000 41 H 4.512931 6.280279 4.766927 2.498461 4.299414 42 H 6.380454 7.158289 4.501200 5.330765 4.634575 43 H 6.814258 5.595008 6.643655 8.329668 9.359312 44 H 7.245682 8.324050 3.659917 4.641004 7.111146 45 H 7.987609 6.711244 7.460353 9.301634 11.191254 46 H 5.541198 4.950104 4.354428 5.990649 9.481627 47 H 9.725144 8.513585 8.822917 10.739847 13.292019 48 H 7.856604 7.222547 6.430881 8.058653 11.909875 41 42 43 44 45 41 H 0.000000 42 H 6.198817 0.000000 43 H 10.473270 7.618568 0.000000 44 H 5.770405 4.165571 9.279879 0.000000 45 H 11.646871 9.255656 2.257332 10.108934 0.000000 46 H 8.457507 7.972271 4.789686 7.389048 4.296553 47 H 13.191509 11.146179 4.701246 11.277074 2.452980 48 H 10.497555 10.128597 6.338970 8.936263 4.958810 46 47 48 46 H 0.000000 47 H 4.957045 0.000000 48 H 2.479608 4.305465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2756975 0.0625320 0.0596417 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.0837182563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.001596 0.000597 -0.002062 Rot= 1.000000 -0.000067 -0.000010 -0.000064 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3539 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1446 727. Error on total polarization charges = 0.01055 SCF Done: E(RPBE1PBE) = -1793.75106484 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000073751 -0.000000729 -0.000015978 2 9 0.000069284 -0.000009829 0.000084540 3 9 0.000156665 0.000039750 0.000054222 4 8 0.000022365 0.000029948 0.000072295 5 7 0.000003005 -0.000197851 0.000109162 6 7 -0.000115674 -0.000105481 0.000168539 7 7 -0.000282802 0.000099128 0.000022075 8 7 0.000379436 -0.000320962 -0.000083258 9 7 -0.000108111 -0.000027774 0.000026172 10 6 0.000071746 0.000105887 -0.000094310 11 6 0.000017504 -0.000105138 -0.000018837 12 6 0.000029014 0.000092442 0.000075031 13 6 -0.000051258 0.000000412 0.000004024 14 6 -0.000015254 -0.000094790 -0.000095444 15 6 0.000029560 0.000096660 -0.000065945 16 6 -0.000069447 0.000000028 -0.000070099 17 6 -0.000061713 0.000025878 -0.000051218 18 6 -0.000042064 0.000032850 0.000054389 19 6 0.000115689 0.000026739 0.000064628 20 6 0.000044192 -0.000020860 0.000057783 21 6 -0.000123265 -0.000029885 0.000220274 22 6 0.000109883 0.000004338 -0.000012425 23 6 -0.000226909 -0.000040124 -0.000141939 24 6 0.000110037 -0.000039118 0.000059229 25 6 0.000013030 0.000393337 -0.000276915 26 6 0.000037607 0.000052388 -0.000059973 27 6 0.000022504 0.000050201 -0.000187712 28 6 -0.000137673 -0.000052889 0.000067123 29 6 -0.000044745 -0.000049841 0.000134513 30 6 0.000003535 0.000034304 -0.000116382 31 6 0.000135195 0.000036363 -0.000009529 32 1 -0.000002133 -0.000017467 0.000031513 33 1 0.000013283 -0.000008637 0.000006029 34 1 -0.000039568 -0.000034365 -0.000007689 35 1 -0.000006259 0.000027593 0.000044572 36 1 0.000014741 -0.000006473 -0.000002815 37 1 -0.000004616 0.000000255 -0.000015440 38 1 -0.000034127 0.000038705 -0.000076928 39 1 0.000038911 0.000016975 0.000041711 40 1 -0.000016633 -0.000005747 -0.000007410 41 1 -0.000025173 0.000001682 -0.000004311 42 1 -0.000025054 -0.000045266 0.000029208 43 1 0.000044478 -0.000015166 -0.000015358 44 1 0.000003652 0.000022854 -0.000031957 45 1 -0.000009488 -0.000010116 0.000038647 46 1 -0.000009147 -0.000008926 0.000031888 47 1 0.000028938 0.000002767 -0.000001364 48 1 0.000010612 0.000015950 -0.000034330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393337 RMS 0.000091692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389645 RMS 0.000058324 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.87D-05 DEPred=-2.90D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 4.2426D-01 1.9259D-01 Trust test= 9.91D-01 RLast= 6.42D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00351 0.00399 0.00672 0.00685 0.00848 Eigenvalues --- 0.00999 0.01153 0.01274 0.01495 0.01688 Eigenvalues --- 0.01697 0.01700 0.01719 0.01794 0.01807 Eigenvalues --- 0.01984 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02168 0.02180 0.02182 0.02184 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02360 0.02474 0.02511 Eigenvalues --- 0.02567 0.02595 0.02894 0.03860 0.04760 Eigenvalues --- 0.04886 0.05174 0.05540 0.05611 0.05681 Eigenvalues --- 0.05841 0.06705 0.07465 0.09252 0.12790 Eigenvalues --- 0.14188 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16039 0.16159 0.16855 Eigenvalues --- 0.17298 0.18890 0.19127 0.21854 0.22240 Eigenvalues --- 0.22526 0.22932 0.23303 0.23608 0.23781 Eigenvalues --- 0.24141 0.24492 0.24655 0.24826 0.24964 Eigenvalues --- 0.24999 0.25000 0.25000 0.25102 0.25283 Eigenvalues --- 0.26140 0.27525 0.28679 0.29283 0.29350 Eigenvalues --- 0.29995 0.31530 0.32519 0.33212 0.34355 Eigenvalues --- 0.34441 0.34457 0.34519 0.34757 0.34924 Eigenvalues --- 0.35312 0.35396 0.35408 0.35461 0.35483 Eigenvalues --- 0.35517 0.35606 0.35811 0.35821 0.35903 Eigenvalues --- 0.35999 0.39704 0.41076 0.41677 0.42385 Eigenvalues --- 0.42918 0.42974 0.44514 0.45430 0.46055 Eigenvalues --- 0.46666 0.46728 0.47358 0.47545 0.47642 Eigenvalues --- 0.47938 0.48131 0.48385 0.49308 0.51943 Eigenvalues --- 0.52916 0.53279 0.55401 0.56891 0.60084 Eigenvalues --- 0.61948 0.64698 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.01855617D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98180 0.13225 0.03092 -0.10791 -0.03858 RFO-DIIS coefs: 0.00152 Iteration 1 RMS(Cart)= 0.00706423 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30112 0.00003 -0.00032 0.00037 0.00005 3.30117 R2 3.23222 0.00011 -0.00017 0.00068 0.00051 3.23273 R3 2.55147 0.00010 -0.00018 0.00047 0.00029 2.55176 R4 2.53137 -0.00017 0.00025 -0.00065 -0.00041 2.53097 R5 2.65429 0.00002 0.00005 -0.00013 -0.00008 2.65421 R6 1.84527 0.00005 0.00001 0.00006 0.00007 1.84534 R7 2.55016 0.00025 -0.00027 0.00064 0.00037 2.55053 R8 2.73655 -0.00004 0.00013 -0.00026 -0.00013 2.73643 R9 2.53369 -0.00005 -0.00001 0.00000 -0.00001 2.53368 R10 2.45407 -0.00016 0.00016 -0.00055 -0.00039 2.45368 R11 2.60106 0.00001 -0.00014 -0.00003 -0.00017 2.60089 R12 2.49973 -0.00005 0.00006 -0.00008 -0.00002 2.49970 R13 2.50147 0.00003 -0.00005 -0.00011 -0.00016 2.50131 R14 2.55613 -0.00003 -0.00006 -0.00015 -0.00022 2.55591 R15 2.19721 -0.00011 0.00001 -0.00017 -0.00016 2.19705 R16 2.94703 0.00017 -0.00072 0.00119 0.00047 2.94751 R17 2.92119 -0.00000 -0.00025 0.00016 -0.00009 2.92110 R18 2.89757 0.00001 -0.00005 -0.00013 -0.00018 2.89738 R19 2.89035 0.00009 -0.00008 0.00024 0.00015 2.89050 R20 2.84334 0.00003 -0.00013 0.00018 0.00005 2.84340 R21 2.06796 0.00003 0.00006 0.00017 0.00022 2.06819 R22 2.06551 0.00001 0.00004 0.00001 0.00005 2.06556 R23 2.05964 0.00002 0.00002 0.00013 0.00015 2.05979 R24 2.63652 -0.00004 0.00011 -0.00027 -0.00016 2.63636 R25 2.63859 -0.00000 -0.00013 -0.00004 -0.00016 2.63842 R26 2.06182 -0.00003 0.00005 -0.00018 -0.00013 2.06169 R27 2.06550 -0.00001 -0.00001 0.00004 0.00003 2.06553 R28 2.06555 -0.00000 0.00002 -0.00001 0.00002 2.06557 R29 2.61675 -0.00006 0.00009 -0.00020 -0.00011 2.61664 R30 2.62895 0.00000 0.00007 -0.00005 0.00002 2.62897 R31 2.04875 0.00000 -0.00000 0.00003 0.00003 2.04878 R32 2.59453 -0.00006 0.00011 -0.00018 -0.00007 2.59446 R33 2.77680 0.00005 -0.00008 0.00018 0.00010 2.77690 R34 2.61992 0.00007 -0.00012 0.00026 0.00014 2.62006 R35 2.04738 0.00001 -0.00003 0.00001 -0.00001 2.04737 R36 2.61853 0.00000 -0.00009 0.00006 -0.00003 2.61849 R37 2.04865 0.00001 -0.00005 0.00005 -0.00000 2.04864 R38 2.04309 0.00005 -0.00005 0.00020 0.00015 2.04324 R39 2.04225 0.00002 -0.00005 0.00005 -0.00000 2.04224 R40 2.65101 -0.00005 0.00002 -0.00025 -0.00023 2.65078 R41 2.64981 0.00009 -0.00023 0.00021 -0.00002 2.64978 R42 2.04363 0.00004 -0.00007 0.00017 0.00010 2.04373 R43 2.61637 -0.00008 0.00009 -0.00023 -0.00014 2.61623 R44 2.05005 0.00004 -0.00003 0.00021 0.00018 2.05023 R45 2.61798 -0.00006 0.00012 -0.00015 -0.00003 2.61795 R46 2.04880 -0.00001 0.00005 -0.00001 0.00004 2.04884 R47 2.65001 0.00006 -0.00013 0.00009 -0.00004 2.64997 R48 2.04974 0.00002 -0.00003 0.00010 0.00007 2.04981 R49 2.64805 -0.00002 -0.00004 -0.00011 -0.00015 2.64790 R50 2.04996 0.00004 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Maximum Force 0.000390 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.030660 0.000006 NO RMS Displacement 0.007064 0.000004 NO Predicted change in Energy=-2.997857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750565 -1.698287 2.572138 2 9 0 -3.561654 -1.117443 1.738556 3 9 0 -7.000319 -1.097947 -1.429484 4 8 0 -0.863201 0.278257 -1.257185 5 7 0 -2.125861 2.036227 0.719707 6 7 0 1.548918 -1.023254 0.235396 7 7 0 -1.817899 2.735197 -0.393059 8 7 0 -3.507556 3.732496 0.713125 9 7 0 8.644973 0.946212 -1.672995 10 6 0 -1.552892 -0.212725 -0.136463 11 6 0 -0.885745 -1.563801 0.266445 12 6 0 -1.427930 0.803834 1.021304 13 6 0 -3.028841 -0.455576 -0.473198 14 6 0 -0.804639 -2.519293 -0.925232 15 6 0 0.478145 -1.383036 0.875651 16 6 0 -3.961008 -0.892288 0.468429 17 6 0 -3.507720 -0.248848 -1.768304 18 6 0 2.649723 -0.968477 1.059723 19 6 0 -5.296615 -1.115378 0.179143 20 6 0 -4.839763 -0.459436 -2.109953 21 6 0 -3.135392 2.640742 1.362411 22 6 0 2.402388 -1.302923 2.368121 23 6 0 -5.713057 -0.889656 -1.123907 24 6 0 3.944857 -0.567138 0.493245 25 6 0 -2.676208 3.740941 -0.353704 26 6 0 5.126080 -0.610325 1.248564 27 6 0 4.009841 -0.127675 -0.836728 28 6 0 6.335548 -0.221811 0.698164 29 6 0 5.214414 0.262416 -1.398918 30 6 0 6.386475 0.218386 -0.632285 31 6 0 7.632121 0.619348 -1.205025 32 1 0 -1.528665 -2.007439 1.033019 33 1 0 -0.369867 1.033112 1.171927 34 1 0 -1.844055 0.407546 1.947525 35 1 0 -0.149200 -2.109212 -1.694983 36 1 0 -1.795834 -2.682667 -1.355998 37 1 0 -0.405448 -3.484844 -0.604111 38 1 0 -1.059341 1.232771 -1.320504 39 1 0 -2.801575 0.079712 -2.522506 40 1 0 -5.983473 -1.452984 0.945985 41 1 0 -5.199144 -0.295923 -3.119593 42 1 0 -3.553653 2.262305 2.284859 43 1 0 3.085017 -1.332651 3.205419 44 1 0 -2.693357 4.502788 -1.121119 45 1 0 5.107701 -0.957220 2.276380 46 1 0 3.097488 -0.095720 -1.421602 47 1 0 7.243329 -0.260066 1.290680 48 1 0 5.253928 0.602568 -2.428289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430289 0.000000 3 F 8.743545 4.675604 0.000000 4 O 4.601596 4.266625 6.291887 0.000000 5 N 5.064772 3.611812 6.180810 2.931360 0.000000 6 N 2.559961 5.327880 8.710159 3.120906 4.806140 7 N 5.919897 4.735746 6.528756 2.773936 1.349684 8 N 7.147092 4.957453 6.334300 4.775616 2.187796 9 N 9.345384 12.841303 15.780147 9.540673 11.087111 10 C 3.853483 2.892980 5.668332 1.404548 2.473682 11 C 2.830515 3.086557 6.362485 2.390635 3.834519 12 C 3.662176 2.959481 6.377668 2.405549 1.448054 13 C 5.010221 2.369348 4.135185 2.417260 2.906455 14 C 3.914627 4.081921 6.376594 2.817784 5.020380 15 C 1.746902 4.139459 7.830859 3.017962 4.300759 16 C 5.222465 1.350333 3.589120 3.734210 3.465127 17 C 6.250863 3.613229 3.610266 2.744551 3.649835 18 C 2.535118 6.250136 9.966756 4.388969 5.652438 19 C 6.529517 2.332780 2.343201 4.864198 4.503166 20 C 7.396519 4.108230 2.353452 4.133334 4.647642 21 C 5.949056 3.800939 6.058889 4.196006 1.340768 22 C 1.710689 6.000046 10.142718 5.129040 5.862784 23 C 7.489529 3.588052 1.339330 4.990279 4.982738 24 C 3.975524 7.628979 11.125445 5.186147 6.609267 25 C 7.063180 5.363343 6.577999 4.011665 2.088335 26 C 4.699005 8.716305 12.428165 6.552851 7.737867 27 C 4.970922 8.058489 11.068713 4.907963 6.689679 28 C 6.073204 9.991955 13.532918 7.476326 8.757548 29 C 6.288052 9.421630 12.290290 6.079288 7.843126 30 C 6.760581 10.313612 13.474959 7.276805 8.808649 31 C 8.184999 11.703918 14.734578 8.502326 10.046410 32 H 2.767553 2.328716 6.068781 3.303374 4.099517 33 H 3.267491 3.890174 7.434491 2.591095 2.072260 34 H 3.399518 2.306383 6.344900 3.353946 2.059017 35 H 4.380269 4.941420 6.930439 2.530113 5.188697 36 H 4.783660 3.891569 5.440901 3.105904 5.165795 37 H 3.823181 4.588498 7.061929 3.846684 5.932499 38 H 5.198030 4.598142 6.382738 0.976512 2.438333 39 H 6.460215 4.490829 4.495669 2.323305 3.846620 40 H 6.931941 2.570207 2.608233 5.836809 5.206435 41 H 8.352332 5.192097 2.596911 4.753803 5.442813 42 H 5.856202 3.423624 6.080062 4.870427 2.130587 43 H 2.446304 6.810009 11.101865 6.172381 6.684411 44 H 7.997129 6.365428 7.072004 4.605936 3.129635 45 H 4.429593 8.687499 12.663230 7.047281 7.981753 46 H 4.901656 7.441416 10.147424 3.981702 6.034383 47 H 6.772489 10.848195 14.525249 8.514531 9.663369 48 H 7.111855 9.901288 12.411927 6.236660 8.150248 6 7 8 9 10 6 N 0.000000 7 N 5.084916 0.000000 8 N 6.957968 2.252374 0.000000 9 N 7.607545 10.691604 12.694129 0.000000 10 C 3.227455 2.970911 4.484114 10.377886 0.000000 11 C 2.494141 4.448061 5.926566 10.044709 1.559753 12 C 3.580158 2.425420 3.605118 10.427986 1.545779 13 C 4.666931 3.413772 4.379096 11.818733 1.533230 14 C 3.020665 5.377692 7.005344 10.092771 2.549960 15 C 1.298431 4.882754 6.486979 8.866682 2.553256 16 C 5.516407 4.300433 4.653399 12.918070 2.574242 17 C 5.494006 3.694769 4.691331 12.211682 2.546676 18 C 1.376331 5.982259 7.754441 6.861254 4.434410 19 C 6.846385 5.220710 5.194974 14.214375 3.863917 20 C 6.828895 4.720706 5.226551 13.564840 3.841751 21 C 6.052916 2.196903 1.323634 12.282594 3.590710 22 C 2.314118 6.460756 7.938634 7.769111 4.806841 23 C 7.389306 5.370843 5.440883 14.485335 4.329002 24 C 2.452560 6.700769 8.606605 5.392023 5.545032 25 C 6.395020 1.322786 1.352528 11.735424 4.115884 26 C 3.740736 7.880755 9.679177 4.831244 6.832647 27 C 2.829779 6.508105 8.591520 4.830841 5.607281 28 C 4.875273 8.741474 10.607708 3.510002 7.932476 29 C 4.214237 7.521957 9.621588 3.508764 6.900434 30 C 5.069171 8.585064 10.585412 2.591065 7.966508 31 C 6.463614 9.717972 11.724478 1.162629 9.284322 32 H 3.328113 4.960842 6.079901 10.933868 2.142259 33 H 2.964366 2.728200 4.164405 9.453489 2.159524 34 H 4.060891 3.301057 3.917432 11.109366 2.193745 35 H 2.790927 5.286574 7.155634 9.309864 2.827720 36 H 4.058763 5.502817 6.954537 11.058015 2.765303 37 H 3.253267 6.381887 7.965437 10.133454 3.498870 38 H 3.783317 1.921679 4.046978 9.714941 1.932615 39 H 5.267765 3.543129 4.930573 11.510688 2.708861 40 H 7.578029 6.056889 5.750965 15.053459 4.726519 41 H 7.571083 5.296649 5.812001 13.974802 4.711808 42 H 6.405578 3.226099 2.152658 12.891981 3.998952 43 H 3.358029 7.316763 8.679243 7.739848 5.825171 44 H 7.097477 2.102588 2.149586 11.895862 4.950380 45 H 4.103037 8.289982 9.932767 5.633197 7.123173 46 H 2.450312 5.764809 7.927099 5.650081 4.826106 47 H 5.841438 9.690843 11.482842 3.493291 8.911368 48 H 4.844132 7.661658 9.819803 3.491095 7.228414 11 12 13 14 15 11 C 0.000000 12 C 2.543516 0.000000 13 C 2.523509 2.526375 0.000000 14 C 1.529587 3.901368 3.067628 0.000000 15 C 1.504661 2.904607 3.870211 2.485919 0.000000 16 C 3.154199 3.098223 1.395104 3.814722 4.484723 17 C 3.569882 3.635323 1.396194 3.629372 4.915689 18 C 3.671952 4.446326 5.904152 4.275242 2.218443 19 C 4.434465 4.399925 2.450242 4.834095 5.822768 20 C 4.743538 4.800128 2.440987 4.682820 6.168226 21 C 4.892876 2.531009 3.601111 6.106692 5.430044 22 C 3.911128 4.574242 6.187839 4.755076 2.436514 23 C 5.068579 5.082534 2.795865 5.175690 6.524772 24 C 4.937559 5.570031 7.041230 5.327353 3.581900 25 C 5.632995 3.474973 4.213002 6.558959 6.141368 26 C 6.165689 6.708692 8.336136 6.598710 4.726462 27 C 5.219790 5.821456 7.055687 5.376512 4.120806 28 C 7.357608 7.837600 9.440261 7.674380 5.974037 29 C 6.581827 7.090229 8.326087 6.647652 5.505762 30 C 7.541160 8.008872 9.440748 7.700183 6.304505 31 C 8.915458 9.331404 10.739979 9.006012 7.714798 32 H 1.094438 2.813102 2.632014 2.149641 2.107589 33 H 2.798211 1.093048 3.463059 4.148094 2.577726 34 H 2.762353 1.089994 2.829947 4.230780 3.122132 35 H 2.164988 4.183205 3.538305 1.091001 2.743911 36 H 2.170817 4.235872 2.694360 1.093032 3.440971 37 H 2.163090 4.698958 4.009464 1.093051 2.718093 38 H 3.220149 2.409130 2.728987 3.781414 3.745584 39 H 3.761621 3.869088 2.130222 3.646076 4.944053 40 H 5.144015 5.084474 3.426186 5.608814 6.462380 41 H 5.628337 5.707762 3.426238 5.391685 7.026763 42 H 5.082403 2.870959 3.907581 6.381649 5.615138 43 H 4.945498 5.449919 7.188932 5.796535 3.496589 44 H 6.480455 4.457975 5.011759 7.274287 6.977710 45 H 6.350526 6.884113 8.603206 6.902619 4.855528 46 H 4.568469 5.220766 6.209740 4.620246 3.714230 47 H 8.296422 8.740434 10.424345 8.647783 6.870300 48 H 7.046299 7.522462 8.575915 6.979357 6.137323 16 17 18 19 20 16 C 0.000000 17 C 2.371173 0.000000 18 C 6.637559 6.813934 0.000000 19 C 1.384667 2.782727 7.996330 0.000000 20 C 2.758193 1.391191 8.148519 2.424651 0.000000 21 C 3.736729 4.276650 6.825367 4.492154 4.957146 22 C 6.653590 7.290436 1.372929 8.006339 8.556482 23 C 2.367534 2.385246 8.643526 1.386475 1.385647 24 C 7.912587 7.794665 1.469470 9.263046 9.162848 25 C 4.877850 4.314037 7.248581 5.543852 5.040689 26 C 9.124872 9.152850 2.509239 10.489582 10.517625 27 C 8.113106 7.576030 2.480604 9.413696 8.946879 28 C 10.320920 10.147616 3.778034 11.677974 11.525171 29 C 9.434442 8.744910 3.760007 10.717758 10.105104 30 C 10.464969 9.970152 4.270229 11.786939 11.343340 31 C 11.810424 11.187810 5.698646 13.117828 12.551118 32 H 2.734706 3.854440 4.305703 3.965139 4.820577 33 H 4.135018 4.487148 3.624481 5.465756 5.742683 34 H 2.891156 4.123835 4.782851 4.167331 5.117524 35 H 4.548751 3.840050 4.089456 5.567400 4.989524 36 H 3.349921 3.004002 5.342016 4.131407 3.844049 37 H 4.529205 4.631534 4.293544 5.491027 5.575286 38 H 4.016942 2.896597 4.926269 5.071216 4.216442 39 H 3.351830 1.084165 6.606641 3.866831 2.148277 40 H 2.152395 3.866091 8.647529 1.083419 3.410860 41 H 3.842204 2.165436 8.917607 3.400392 1.084096 42 H 3.662897 4.768242 7.100759 4.345193 5.326943 43 H 7.571756 8.329269 2.219485 8.913883 9.582161 44 H 5.765453 4.864163 7.952315 6.327039 5.496227 45 H 9.247399 9.543937 2.742634 10.614764 10.883003 46 H 7.350449 6.616072 2.668178 8.605989 7.975341 47 H 11.252243 11.177770 4.653644 12.618133 12.554090 48 H 9.774488 8.827624 4.627774 11.002909 10.154397 21 22 23 24 25 21 C 0.000000 22 C 6.872478 0.000000 23 C 5.028901 8.844519 0.000000 24 C 7.821500 2.536878 9.797678 0.000000 25 C 2.089578 7.657744 5.590893 7.944518 0.000000 26 C 8.878869 3.025161 11.099259 1.402733 9.076149 27 C 7.972120 3.773085 9.756938 1.402205 7.739687 28 C 9.916357 4.407642 12.203887 2.424180 9.900585 29 C 9.110469 4.954630 10.991476 2.424916 8.686457 30 C 10.025596 5.214381 12.160104 2.800958 9.727190 31 C 11.252426 6.619109 13.430467 4.229396 10.804200 32 H 4.929062 4.210940 4.838482 5.685530 6.023597 33 H 3.204511 3.817504 6.125159 4.651692 3.870284 34 H 2.645198 4.597269 5.107407 6.047845 4.135172 35 H 6.389606 4.865133 5.724505 4.891588 6.512226 36 H 6.125590 5.779086 4.314325 6.391455 6.560670 37 H 6.988749 4.634532 5.930929 5.351855 7.578326 38 H 3.672928 5.658557 5.118634 5.618839 3.136858 39 H 4.665071 7.274005 3.372312 7.418053 4.257231 40 H 5.004355 8.506919 2.162155 9.978047 6.293174 41 H 5.742075 9.429334 2.144619 9.835594 5.505598 42 H 1.081234 6.942061 5.120309 8.212385 3.149331 43 H 7.607760 1.080709 9.815570 2.946391 8.461702 44 H 3.135368 8.476302 6.180376 8.507420 1.081495 45 H 9.040423 2.728854 11.342633 2.164242 9.464634 46 H 7.354437 4.037636 8.851252 2.146371 7.013982 47 H 10.776719 5.067854 13.194490 3.407362 10.821704 48 H 9.428905 5.896417 11.144636 3.408408 8.777263 26 27 28 29 30 26 C 0.000000 27 C 2.413998 0.000000 28 C 1.384448 2.788130 0.000000 29 C 2.789022 1.385361 2.426761 0.000000 30 C 2.411007 2.410383 1.402306 1.401210 0.000000 31 C 3.716509 3.716800 2.451689 2.451591 1.428438 32 H 6.803236 6.140399 8.071334 7.519020 8.389098 33 H 5.736915 4.956204 6.838265 6.195757 7.040391 34 H 7.078657 6.504354 8.298367 7.812920 8.627446 35 H 6.224123 4.686225 7.165291 5.872021 7.018695 36 H 7.680576 6.364234 8.740410 7.603876 8.711490 37 H 6.503312 5.551528 7.601601 6.801215 7.735950 38 H 6.946693 5.270812 7.802257 6.348838 7.546045 39 H 8.805954 7.019988 9.692814 8.096413 9.381493 40 H 11.145573 10.237227 12.382871 11.568658 12.581734 41 H 11.215610 9.489213 12.150304 10.569515 11.860766 42 H 9.201287 8.524245 10.319144 9.718476 10.559047 43 H 2.918386 4.318127 4.252793 5.317753 5.294650 44 H 9.638616 8.151989 10.351461 8.977237 10.051786 45 H 1.084933 3.403658 2.130541 3.873851 3.387868 46 H 3.392609 1.084199 3.872253 2.147127 3.396928 47 H 2.146438 3.872833 1.084714 3.409314 2.158914 48 H 3.873849 2.148040 3.409430 1.084836 2.157751 31 32 33 34 35 31 C 0.000000 32 H 9.789220 0.000000 33 H 8.357805 3.256848 0.000000 34 H 9.989060 2.601527 1.779358 0.000000 35 H 8.260390 3.058639 4.259350 4.740724 0.000000 36 H 9.990617 2.496941 4.714955 4.523827 1.776278 37 H 9.044777 2.474780 4.854637 4.871462 1.774268 38 H 8.713847 4.032157 2.593733 3.460748 3.483883 39 H 10.530383 4.314888 4.524490 4.583175 3.537128 40 H 13.939361 4.490024 6.143639 4.647520 6.437708 41 H 13.005562 5.800508 6.595862 6.117775 5.551528 42 H 11.832165 4.888598 3.589711 2.544926 6.821994 43 H 6.628610 5.143998 4.654905 5.376461 5.922596 44 H 11.031937 6.955564 4.763961 5.187378 7.107784 45 H 4.580224 6.833027 5.931693 7.092083 6.688334 46 H 4.595773 5.575044 4.474729 6.001927 3.830126 47 H 2.674523 8.948049 7.723157 9.135518 8.184314 48 H 2.674408 8.049618 6.691337 8.340691 6.089768 36 37 38 39 40 36 H 0.000000 37 H 1.772568 0.000000 38 H 3.984261 4.816294 0.000000 39 H 3.162751 4.704012 2.410338 0.000000 40 H 4.934325 6.135603 6.049572 4.950158 0.000000 41 H 4.515455 6.283024 4.765668 2.499190 4.299172 42 H 6.387372 7.161499 4.503351 5.332926 4.636808 43 H 6.815554 5.597124 6.651396 8.334018 9.346498 44 H 7.245101 8.324908 3.660980 4.641034 7.111189 45 H 7.989376 6.714233 7.467667 9.309199 11.181676 46 H 5.535449 4.942166 4.365127 6.003474 9.482166 47 H 9.725244 8.514295 8.830695 10.749694 13.284960 48 H 7.851224 7.215476 6.440630 8.073003 11.911767 41 42 43 44 45 41 H 0.000000 42 H 6.201635 0.000000 43 H 10.474154 7.605463 0.000000 44 H 5.770658 4.166601 9.282288 0.000000 45 H 11.652677 9.240371 2.257280 10.109955 0.000000 46 H 8.470971 7.970935 4.789518 7.400706 4.296303 47 H 13.201020 11.132186 4.701939 11.280039 2.453271 48 H 10.514366 10.126301 6.339394 8.948729 4.958653 46 47 48 46 H 0.000000 47 H 4.956963 0.000000 48 H 2.480173 4.304949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760198 0.0625326 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.2274809281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000423 -0.000322 0.001126 Rot= 1.000000 0.000061 -0.000034 0.000031 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3496 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2302 2167. Error on total polarization charges = 0.01055 SCF Done: E(RPBE1PBE) = -1793.75106689 A.U. after 8 cycles NFock= 8 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 0.000032993 -0.000009713 0.000035301 2 9 -0.000061456 -0.000011832 0.000008605 3 9 0.000017452 -0.000000146 -0.000000100 4 8 0.000092637 -0.000080271 0.000046309 5 7 -0.000088311 0.000000333 -0.000217502 6 7 -0.000041869 0.000057315 -0.000054155 7 7 0.000142658 -0.000018072 -0.000024905 8 7 -0.000106378 0.000077103 0.000097887 9 7 0.000103479 0.000016545 0.000035626 10 6 -0.000046245 0.000086259 -0.000020489 11 6 0.000017459 -0.000096448 0.000043479 12 6 0.000079588 0.000044318 0.000048093 13 6 0.000004396 -0.000019535 -0.000032359 14 6 0.000000374 -0.000000423 -0.000025749 15 6 -0.000017615 -0.000039228 0.000002268 16 6 -0.000076367 -0.000018652 -0.000000699 17 6 -0.000038461 0.000000496 -0.000035388 18 6 0.000024171 -0.000047840 0.000033271 19 6 0.000063090 -0.000006675 0.000075128 20 6 0.000022615 0.000018941 -0.000011767 21 6 0.000027364 0.000119496 0.000056035 22 6 -0.000015362 0.000009434 -0.000030574 23 6 -0.000029022 0.000013399 -0.000020672 24 6 -0.000000235 -0.000012044 0.000043389 25 6 -0.000016764 -0.000184005 0.000110114 26 6 0.000038509 -0.000010035 0.000079051 27 6 0.000047383 0.000034730 -0.000133139 28 6 0.000025764 -0.000028976 0.000082476 29 6 -0.000047493 0.000019943 -0.000085141 30 6 0.000054417 0.000004067 0.000043227 31 6 -0.000215316 -0.000022877 -0.000084976 32 1 0.000064213 0.000040547 -0.000048432 33 1 -0.000013863 0.000021245 0.000030565 34 1 -0.000000541 0.000019939 -0.000045104 35 1 0.000002637 -0.000013106 -0.000022904 36 1 0.000012695 0.000013988 0.000007696 37 1 -0.000017858 0.000016970 0.000001068 38 1 -0.000048383 0.000020701 0.000042580 39 1 -0.000013732 0.000003070 -0.000006082 40 1 -0.000015938 -0.000006411 0.000007198 41 1 -0.000008210 0.000004205 -0.000018475 42 1 0.000004755 -0.000001809 -0.000021058 43 1 0.000010083 -0.000012034 0.000008053 44 1 0.000007680 -0.000025346 0.000014323 45 1 0.000010001 0.000017696 -0.000016095 46 1 0.000041009 0.000009835 0.000000684 47 1 -0.000009889 -0.000010470 0.000020347 48 1 -0.000018114 0.000005373 -0.000017008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217502 RMS 0.000053176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169916 RMS 0.000039463 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.05D-06 DEPred=-3.00D-06 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 4.2426D-01 6.6822D-02 Trust test= 6.83D-01 RLast= 2.23D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00358 0.00420 0.00476 0.00677 0.00793 Eigenvalues --- 0.00993 0.01142 0.01275 0.01497 0.01668 Eigenvalues --- 0.01697 0.01703 0.01751 0.01794 0.01945 Eigenvalues --- 0.01987 0.02075 0.02077 0.02138 0.02145 Eigenvalues --- 0.02170 0.02180 0.02182 0.02184 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02244 0.02269 Eigenvalues --- 0.02272 0.02282 0.02399 0.02510 0.02535 Eigenvalues --- 0.02563 0.02704 0.02897 0.03859 0.04835 Eigenvalues --- 0.04888 0.05369 0.05577 0.05628 0.05706 Eigenvalues --- 0.05836 0.06704 0.07484 0.09293 0.12766 Eigenvalues --- 0.14030 0.15946 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16017 0.16082 0.16206 0.16797 Eigenvalues --- 0.17283 0.18756 0.19056 0.21857 0.22193 Eigenvalues --- 0.22465 0.23047 0.23289 0.23626 0.24020 Eigenvalues --- 0.24120 0.24483 0.24729 0.24928 0.24988 Eigenvalues --- 0.24999 0.25000 0.25075 0.25174 0.25826 Eigenvalues --- 0.27163 0.27622 0.28934 0.29355 0.30047 Eigenvalues --- 0.30568 0.31942 0.33102 0.33467 0.34434 Eigenvalues --- 0.34442 0.34488 0.34627 0.34791 0.35096 Eigenvalues --- 0.35311 0.35398 0.35407 0.35478 0.35483 Eigenvalues --- 0.35556 0.35632 0.35804 0.35859 0.35990 Eigenvalues --- 0.36207 0.39764 0.41256 0.41705 0.42368 Eigenvalues --- 0.42954 0.42991 0.44900 0.45657 0.46395 Eigenvalues --- 0.46687 0.46774 0.47437 0.47625 0.47786 Eigenvalues --- 0.47864 0.48178 0.48749 0.50399 0.52464 Eigenvalues --- 0.52824 0.53316 0.55674 0.56779 0.60296 Eigenvalues --- 0.62522 0.65274 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.17875489D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45729 0.08734 -0.22676 -0.21004 -0.04202 RFO-DIIS coefs: -0.03744 -0.02838 Iteration 1 RMS(Cart)= 0.00425674 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00003 -0.00034 0.00015 -0.00018 3.30098 R2 3.23273 -0.00002 0.00038 -0.00028 0.00010 3.23283 R3 2.55176 -0.00001 0.00013 -0.00015 -0.00002 2.55174 R4 2.53097 -0.00002 -0.00015 0.00013 -0.00002 2.53094 R5 2.65421 -0.00007 -0.00007 0.00006 -0.00001 2.65420 R6 1.84534 0.00003 0.00008 0.00001 0.00009 1.84543 R7 2.55053 -0.00011 0.00000 -0.00004 -0.00003 2.55050 R8 2.73643 -0.00000 0.00015 -0.00009 0.00006 2.73648 R9 2.53368 0.00008 0.00000 0.00001 0.00001 2.53370 R10 2.45368 0.00005 -0.00023 0.00024 0.00000 2.45368 R11 2.60089 0.00006 -0.00041 0.00036 -0.00005 2.60084 R12 2.49970 -0.00000 0.00009 -0.00010 -0.00001 2.49970 R13 2.50131 -0.00008 -0.00026 0.00017 -0.00009 2.50121 R14 2.55591 0.00005 -0.00041 0.00034 -0.00007 2.55584 R15 2.19705 0.00008 -0.00018 0.00015 -0.00003 2.19702 R16 2.94751 0.00008 -0.00033 0.00044 0.00011 2.94762 R17 2.92110 0.00005 -0.00017 0.00015 -0.00002 2.92108 R18 2.89738 0.00014 -0.00056 0.00073 0.00016 2.89755 R19 2.89050 0.00001 -0.00027 0.00031 0.00004 2.89054 R20 2.84340 0.00001 -0.00004 0.00009 0.00005 2.84345 R21 2.06819 -0.00009 0.00035 -0.00040 -0.00005 2.06814 R22 2.06556 -0.00000 0.00005 -0.00003 0.00002 2.06558 R23 2.05979 -0.00005 0.00022 -0.00022 -0.00000 2.05979 R24 2.63636 0.00011 -0.00011 0.00028 0.00017 2.63653 R25 2.63842 0.00007 -0.00042 0.00036 -0.00006 2.63836 R26 2.06169 0.00001 -0.00014 0.00010 -0.00003 2.06166 R27 2.06553 -0.00002 0.00014 -0.00015 -0.00001 2.06552 R28 2.06557 -0.00002 0.00007 -0.00009 -0.00002 2.06555 R29 2.61664 -0.00004 0.00002 -0.00008 -0.00006 2.61658 R30 2.62897 -0.00002 0.00011 -0.00006 0.00005 2.62902 R31 2.04878 -0.00000 0.00005 -0.00005 0.00001 2.04878 R32 2.59446 -0.00001 0.00008 -0.00007 0.00001 2.59447 R33 2.77690 0.00004 -0.00004 0.00012 0.00008 2.77698 R34 2.62006 0.00004 -0.00004 0.00010 0.00006 2.62012 R35 2.04737 0.00002 -0.00007 0.00008 0.00002 2.04738 R36 2.61849 0.00001 -0.00015 0.00008 -0.00007 2.61842 R37 2.04864 0.00002 -0.00010 0.00011 0.00001 2.04866 R38 2.04324 -0.00002 0.00010 -0.00009 0.00001 2.04325 R39 2.04224 0.00001 -0.00011 0.00011 0.00000 2.04225 R40 2.65078 0.00005 -0.00028 0.00028 0.00000 2.65078 R41 2.64978 0.00014 -0.00049 0.00058 0.00009 2.64987 R42 2.04373 -0.00002 0.00002 -0.00003 -0.00001 2.04372 R43 2.61623 -0.00004 0.00002 -0.00011 -0.00009 2.61614 R44 2.05023 -0.00002 0.00016 -0.00013 0.00003 2.05026 R45 2.61795 -0.00006 0.00020 -0.00024 -0.00004 2.61791 R46 2.04884 -0.00004 0.00014 -0.00018 -0.00003 2.04880 R47 2.64997 0.00010 -0.00034 0.00042 0.00008 2.65005 R48 2.04981 0.00000 0.00002 0.00001 0.00003 2.04984 R49 2.64790 0.00005 -0.00027 0.00024 -0.00002 2.64788 R50 2.05004 0.00002 -0.00002 0.00006 0.00004 2.05009 R51 2.69936 -0.00008 0.00039 -0.00040 -0.00001 2.69934 A1 1.56385 0.00000 -0.00010 0.00014 0.00004 1.56389 A2 1.87004 -0.00011 -0.00002 -0.00057 -0.00059 1.86945 A3 2.09727 -0.00002 0.00035 -0.00023 0.00011 2.09739 A4 1.91083 0.00007 -0.00039 0.00051 0.00012 1.91095 A5 2.27416 -0.00005 0.00010 -0.00026 -0.00016 2.27400 A6 1.95549 -0.00002 0.00020 -0.00015 0.00005 1.95554 A7 1.79381 -0.00013 0.00027 -0.00043 -0.00015 1.79366 A8 1.79183 -0.00013 0.00017 -0.00017 0.00000 1.79183 A9 1.87432 -0.00005 -0.00001 -0.00027 -0.00028 1.87403 A10 1.90504 -0.00003 -0.00003 -0.00048 -0.00051 1.90452 A11 1.93138 0.00001 0.00017 -0.00003 0.00014 1.93152 A12 1.91941 0.00005 0.00076 -0.00033 0.00043 1.91984 A13 1.90845 0.00001 -0.00073 0.00085 0.00013 1.90858 A14 1.92461 0.00001 -0.00014 0.00024 0.00010 1.92471 A15 1.94178 -0.00003 -0.00076 0.00061 -0.00015 1.94163 A16 1.96951 0.00002 0.00010 -0.00008 0.00002 1.96952 A17 1.85541 0.00000 0.00041 -0.00031 0.00010 1.85552 A18 1.92028 -0.00000 0.00019 -0.00004 0.00016 1.92044 A19 1.90035 0.00001 0.00007 -0.00005 0.00002 1.90037 A20 1.87297 -0.00000 0.00002 -0.00017 -0.00015 1.87282 A21 1.94414 -0.00001 0.00026 -0.00039 -0.00013 1.94402 A22 1.89308 -0.00000 0.00033 -0.00023 0.00010 1.89318 A23 1.87801 -0.00002 -0.00014 -0.00002 -0.00016 1.87785 A24 1.89590 0.00002 -0.00040 0.00046 0.00005 1.89596 A25 1.94603 0.00002 -0.00023 0.00028 0.00005 1.94608 A26 1.90574 -0.00000 0.00020 -0.00012 0.00008 1.90582 A27 2.14665 0.00011 -0.00043 0.00036 -0.00007 2.14658 A28 2.10650 -0.00006 0.00015 -0.00009 0.00006 2.10655 A29 2.03003 -0.00005 0.00028 -0.00026 0.00002 2.03004 A30 1.92488 0.00004 -0.00072 0.00071 -0.00001 1.92487 A31 1.93085 -0.00002 -0.00009 0.00001 -0.00009 1.93076 A32 1.92015 -0.00002 0.00026 -0.00024 0.00002 1.92017 A33 1.89961 -0.00001 0.00013 -0.00013 0.00000 1.89961 A34 1.89642 -0.00000 0.00019 -0.00013 0.00005 1.89648 A35 1.89118 0.00001 0.00025 -0.00023 0.00002 1.89120 A36 1.98261 0.00000 0.00008 -0.00009 -0.00001 1.98260 A37 2.10932 0.00003 0.00015 -0.00005 0.00010 2.10942 A38 2.19095 -0.00003 -0.00020 0.00011 -0.00008 2.19086 A39 2.08225 0.00007 -0.00019 0.00028 0.00009 2.08235 A40 2.04307 -0.00009 0.00039 -0.00042 -0.00003 2.04305 A41 2.15786 0.00001 -0.00020 0.00014 -0.00007 2.15779 A42 2.13388 0.00003 -0.00016 0.00018 0.00001 2.13389 A43 2.05642 0.00000 -0.00025 0.00024 -0.00000 2.05642 A44 2.09286 -0.00003 0.00041 -0.00042 -0.00001 2.09285 A45 2.00094 -0.00000 -0.00009 0.00007 -0.00001 2.00092 A46 2.07705 0.00007 -0.00048 0.00054 0.00007 2.07712 A47 2.20519 -0.00007 0.00057 -0.00062 -0.00005 2.20513 A48 2.04861 0.00000 0.00009 -0.00006 0.00003 2.04864 A49 2.11045 0.00001 0.00003 0.00001 0.00004 2.11050 A50 2.12412 -0.00001 -0.00013 0.00005 -0.00007 2.12405 A51 2.06654 -0.00001 0.00011 -0.00013 -0.00002 2.06652 A52 2.12150 0.00000 0.00003 -0.00002 0.00001 2.12151 A53 2.09514 0.00000 -0.00014 0.00015 0.00001 2.09515 A54 1.92672 0.00003 0.00019 -0.00026 -0.00007 1.92665 A55 2.14411 -0.00002 0.00021 -0.00006 0.00014 2.14425 A56 2.21232 -0.00001 -0.00038 0.00032 -0.00007 2.21225 A57 1.92187 0.00003 -0.00010 0.00003 -0.00007 1.92180 A58 2.10733 -0.00001 0.00015 -0.00009 0.00006 2.10739 A59 2.25397 -0.00001 -0.00005 0.00006 0.00001 2.25398 A60 2.06894 -0.00000 -0.00007 0.00001 -0.00006 2.06888 A61 2.08480 -0.00001 0.00018 -0.00015 0.00003 2.08483 A62 2.12945 0.00001 -0.00011 0.00014 0.00003 2.12947 A63 2.12492 -0.00008 0.00063 -0.00068 -0.00005 2.12487 A64 2.08528 0.00005 -0.00044 0.00048 0.00004 2.08532 A65 2.07299 0.00002 -0.00018 0.00019 0.00001 2.07300 A66 2.00155 0.00016 -0.00024 0.00034 0.00011 2.00165 A67 2.12325 -0.00010 0.00024 -0.00035 -0.00011 2.12314 A68 2.15838 -0.00007 -0.00001 0.00001 0.00000 2.15838 A69 2.10941 -0.00002 0.00012 -0.00015 -0.00003 2.10938 A70 2.10098 0.00002 -0.00016 0.00021 0.00006 2.10104 A71 2.07277 -0.00000 0.00003 -0.00006 -0.00003 2.07274 A72 2.11000 0.00001 -0.00013 0.00012 -0.00001 2.10998 A73 2.07362 0.00002 -0.00038 0.00038 -0.00000 2.07362 A74 2.09957 -0.00003 0.00051 -0.00050 0.00001 2.09958 A75 2.09094 -0.00003 0.00033 -0.00029 0.00004 2.09098 A76 2.09908 -0.00001 0.00028 -0.00030 -0.00002 2.09906 A77 2.09316 0.00004 -0.00061 0.00059 -0.00002 2.09314 A78 2.09028 -0.00005 0.00054 -0.00053 0.00001 2.09029 A79 2.10020 0.00001 0.00000 -0.00003 -0.00002 2.10018 A80 2.09270 0.00004 -0.00054 0.00056 0.00002 2.09272 A81 2.09275 0.00007 -0.00068 0.00066 -0.00002 2.09273 A82 2.09462 0.00000 0.00027 -0.00017 0.00009 2.09471 A83 2.09582 -0.00007 0.00041 -0.00048 -0.00007 2.09574 A84 3.14342 -0.00017 0.00064 -0.00681 -0.00616 3.13726 A85 3.14149 -0.00001 0.00009 -0.00055 -0.00045 3.14104 D1 0.00660 -0.00000 -0.00005 0.00009 0.00004 0.00665 D2 3.12284 0.00000 0.00120 -0.00083 0.00037 3.12321 D3 -0.00427 -0.00001 0.00029 -0.00045 -0.00016 -0.00442 D4 3.13176 0.00001 0.00032 0.00012 0.00044 3.13220 D5 -2.80679 -0.00001 -0.00357 0.00069 -0.00288 -2.80968 D6 -0.72655 -0.00000 -0.00270 -0.00012 -0.00282 -0.72937 D7 1.39453 -0.00000 -0.00278 -0.00016 -0.00294 1.39159 D8 3.10145 -0.00001 0.00063 0.00036 0.00099 3.10244 D9 0.00132 -0.00004 -0.00069 0.00004 -0.00065 0.00067 D10 -0.98991 0.00000 0.00272 0.00052 0.00324 -0.98668 D11 1.09580 0.00002 0.00259 0.00070 0.00329 1.09910 D12 -3.12784 0.00000 0.00293 0.00043 0.00336 -3.12448 D13 2.10042 0.00004 0.00434 0.00094 0.00528 2.10570 D14 -2.09705 0.00005 0.00421 0.00112 0.00533 -2.09171 D15 -0.03750 0.00003 0.00455 0.00085 0.00540 -0.03211 D16 -0.00651 0.00003 0.00081 -0.00033 0.00048 -0.00604 D17 -3.13955 0.00001 -0.00012 0.00028 0.00016 -3.13939 D18 -3.10110 -0.00000 -0.00069 -0.00070 -0.00139 -3.10250 D19 0.04905 -0.00002 -0.00162 -0.00009 -0.00171 0.04733 D20 -0.00694 0.00001 -0.00021 0.00029 0.00009 -0.00686 D21 -3.12179 0.00001 -0.00153 0.00127 -0.00026 -3.12205 D22 0.00360 -0.00001 0.00044 -0.00066 -0.00021 0.00339 D23 -3.13386 -0.00001 -0.00011 -0.00026 -0.00038 -3.13424 D24 0.00431 0.00004 0.00037 0.00027 0.00064 0.00495 D25 3.14119 0.00001 0.00006 0.00023 0.00029 3.14148 D26 0.00848 -0.00000 -0.00053 0.00045 -0.00008 0.00840 D27 3.14110 0.00001 0.00045 -0.00019 0.00026 3.14135 D28 -0.00807 -0.00002 0.00009 -0.00046 -0.00037 -0.00844 D29 3.13834 0.00000 0.00040 -0.00042 -0.00001 3.13833 D30 -0.92159 -0.00003 -0.00104 -0.00048 -0.00153 -0.92311 D31 1.24669 -0.00003 -0.00130 -0.00012 -0.00142 1.24526 D32 -2.98804 -0.00002 -0.00097 -0.00057 -0.00153 -2.98957 D33 -2.99258 0.00001 -0.00142 0.00043 -0.00098 -2.99357 D34 -0.82431 0.00001 -0.00168 0.00080 -0.00088 -0.82519 D35 1.22415 0.00002 -0.00134 0.00035 -0.00099 1.22316 D36 1.17490 -0.00003 -0.00125 -0.00020 -0.00145 1.17345 D37 -2.94001 -0.00004 -0.00151 0.00016 -0.00135 -2.94136 D38 -0.89155 -0.00003 -0.00118 -0.00028 -0.00146 -0.89301 D39 1.16567 0.00003 0.00046 0.00033 0.00079 1.16646 D40 -0.91837 0.00003 0.00015 0.00055 0.00070 -0.91766 D41 -3.01924 0.00001 0.00031 0.00022 0.00054 -3.01870 D42 -3.06550 -0.00002 0.00087 -0.00048 0.00039 -3.06511 D43 1.13365 -0.00002 0.00056 -0.00026 0.00030 1.13395 D44 -0.96722 -0.00004 0.00072 -0.00058 0.00014 -0.96708 D45 -0.95951 0.00003 0.00036 0.00053 0.00088 -0.95862 D46 -3.04355 0.00003 0.00005 0.00075 0.00080 -3.04275 D47 1.13877 0.00001 0.00021 0.00042 0.00063 1.13940 D48 -3.09549 0.00000 -0.00053 0.00086 0.00032 -3.09516 D49 0.05050 -0.00001 0.00052 -0.00039 0.00013 0.05063 D50 1.12656 0.00004 -0.00017 0.00068 0.00051 1.12707 D51 -2.01064 0.00004 0.00087 -0.00056 0.00031 -2.01033 D52 -0.98599 -0.00003 -0.00055 0.00039 -0.00016 -0.98615 D53 2.16000 -0.00003 0.00050 -0.00086 -0.00036 2.15964 D54 1.12543 0.00001 0.00016 0.00046 0.00063 1.12605 D55 -0.97711 0.00000 0.00053 0.00016 0.00069 -0.97642 D56 -3.06607 0.00002 0.00011 0.00059 0.00070 -3.06537 D57 -1.07042 -0.00000 0.00045 0.00015 0.00060 -1.06983 D58 3.11023 -0.00000 0.00081 -0.00016 0.00066 3.11088 D59 1.02127 0.00001 0.00039 0.00028 0.00067 1.02194 D60 -3.11855 -0.00000 0.00027 0.00041 0.00068 -3.11787 D61 1.06210 -0.00000 0.00064 0.00010 0.00074 1.06284 D62 -1.02686 0.00001 0.00022 0.00053 0.00075 -1.02611 D63 1.92550 0.00001 -0.00200 -0.00010 -0.00210 1.92340 D64 -1.24465 0.00001 -0.00059 -0.00114 -0.00173 -1.24638 D65 -2.17767 -0.00001 -0.00278 0.00062 -0.00216 -2.17983 D66 0.93537 -0.00001 -0.00137 -0.00043 -0.00179 0.93358 D67 -0.11259 -0.00000 -0.00258 0.00044 -0.00214 -0.11473 D68 3.00045 -0.00000 -0.00116 -0.00061 -0.00177 2.99868 D69 -0.00118 -0.00000 -0.00022 -0.00006 -0.00028 -0.00146 D70 3.14122 -0.00001 0.00032 -0.00061 -0.00029 3.14093 D71 3.13620 0.00001 -0.00123 0.00114 -0.00009 3.13610 D72 -0.00459 0.00000 -0.00068 0.00059 -0.00010 -0.00469 D73 3.14119 0.00001 -0.00039 0.00059 0.00020 3.14139 D74 0.00794 0.00000 -0.00032 0.00054 0.00022 0.00817 D75 0.00371 0.00000 0.00059 -0.00058 0.00001 0.00372 D76 -3.12954 -0.00000 0.00066 -0.00063 0.00004 -3.12950 D77 -3.13868 -0.00001 0.00081 -0.00074 0.00007 -3.13861 D78 0.00296 -0.00000 0.00056 -0.00056 0.00000 0.00296 D79 0.00213 -0.00000 0.00027 -0.00020 0.00007 0.00220 D80 -3.13942 0.00000 0.00003 -0.00002 0.00001 -3.13942 D81 -0.00049 -0.00000 -0.00011 0.00019 0.00009 -0.00040 D82 -3.14086 0.00000 -0.00029 0.00029 -0.00000 -3.14086 D83 3.13258 0.00000 -0.00018 0.00024 0.00006 3.13265 D84 -0.00779 0.00000 -0.00036 0.00034 -0.00002 -0.00781 D85 0.00142 0.00001 -0.00047 0.00071 0.00024 0.00166 D86 -3.13401 -0.00000 -0.00051 0.00009 -0.00042 -3.13443 D87 3.13853 0.00001 0.00013 0.00029 0.00042 3.13895 D88 0.00310 -0.00001 0.00009 -0.00033 -0.00024 0.00286 D89 -3.03695 -0.00003 -0.00273 -0.00114 -0.00387 -3.04083 D90 0.10509 -0.00003 -0.00260 -0.00118 -0.00379 0.10130 D91 0.10929 -0.00002 -0.00336 -0.00070 -0.00405 0.10524 D92 -3.03185 -0.00002 -0.00323 -0.00074 -0.00397 -3.03582 D93 -3.14143 -0.00000 0.00010 -0.00007 0.00003 -3.14140 D94 0.00143 0.00000 0.00026 -0.00023 0.00003 0.00146 D95 0.00013 -0.00000 0.00035 -0.00025 0.00009 0.00022 D96 -3.14021 -0.00000 0.00051 -0.00041 0.00010 -3.14010 D97 3.14065 0.00000 -0.00018 0.00007 -0.00010 3.14055 D98 -0.00221 0.00000 -0.00034 0.00023 -0.00011 -0.00232 D99 -0.00214 0.00000 0.00000 -0.00002 -0.00002 -0.00216 D100 3.13818 -0.00000 -0.00016 0.00014 -0.00003 3.13815 D101 -3.13618 -0.00000 0.00003 -0.00017 -0.00013 -3.13632 D102 0.01317 -0.00001 0.00003 -0.00039 -0.00036 0.01281 D103 0.00496 -0.00000 -0.00009 -0.00012 -0.00022 0.00475 D104 -3.12887 -0.00001 -0.00010 -0.00035 -0.00044 -3.12932 D105 3.13730 0.00000 -0.00012 0.00020 0.00008 3.13738 D106 -0.00229 0.00000 -0.00013 0.00016 0.00003 -0.00226 D107 -0.00386 0.00000 0.00000 0.00016 0.00016 -0.00370 D108 3.13973 0.00000 -0.00000 0.00012 0.00012 3.13985 D109 -0.00270 0.00000 0.00013 0.00000 0.00014 -0.00256 D110 -3.14046 -0.00000 0.00004 -0.00006 -0.00002 -3.14048 D111 3.13126 0.00001 0.00013 0.00023 0.00036 3.13162 D112 -0.00650 0.00000 0.00004 0.00016 0.00021 -0.00630 D113 0.00051 -0.00000 0.00005 -0.00008 -0.00003 0.00048 D114 -3.13970 -0.00000 -0.00002 -0.00003 -0.00006 -3.13975 D115 3.14007 0.00000 0.00005 -0.00004 0.00002 3.14009 D116 -0.00014 0.00000 -0.00002 0.00001 -0.00001 -0.00015 D117 -0.00074 0.00000 -0.00008 0.00008 0.00000 -0.00074 D118 -3.14077 -0.00000 -0.00010 0.00001 -0.00009 -3.14086 D119 3.13704 0.00000 0.00002 0.00014 0.00015 3.13719 D120 -0.00300 0.00000 -0.00001 0.00007 0.00006 -0.00293 D121 0.00182 -0.00000 -0.00001 -0.00004 -0.00005 0.00177 D122 -3.14133 0.00000 0.00001 0.00003 0.00003 -3.14129 D123 -3.14115 -0.00000 0.00006 -0.00009 -0.00003 -3.14117 D124 -0.00111 0.00000 0.00008 -0.00002 0.00006 -0.00105 Item Value Threshold Converged? Maximum Force 0.000170 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.024023 0.000006 NO RMS Displacement 0.004255 0.000004 NO Predicted change in Energy=-1.569937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.695153 2.572538 2 9 0 -3.563295 -1.119515 1.737103 3 9 0 -6.998932 -1.098302 -1.434092 4 8 0 -0.862414 0.280878 -1.254508 5 7 0 -2.129011 2.035846 0.722235 6 7 0 1.549586 -1.022984 0.235087 7 7 0 -1.824069 2.734009 -0.391849 8 7 0 -3.509814 3.732737 0.719092 9 7 0 8.649675 0.939753 -1.670059 10 6 0 -1.553066 -0.211793 -0.135124 11 6 0 -0.885184 -1.562887 0.266738 12 6 0 -1.429741 0.804075 1.023411 13 6 0 -3.028607 -0.455239 -0.473615 14 6 0 -0.804139 -2.517449 -0.925713 15 6 0 0.478786 -1.381928 0.875772 16 6 0 -3.961492 -0.893261 0.466822 17 6 0 -3.506360 -0.247558 -1.768948 18 6 0 2.650433 -0.967388 1.059260 19 6 0 -5.296707 -1.116572 0.176055 20 6 0 -4.838013 -0.458430 -2.112053 21 6 0 -3.136007 2.641365 1.367976 22 6 0 2.403085 -1.300076 2.368109 23 6 0 -5.712026 -0.889819 -1.127207 24 6 0 3.945748 -0.567283 0.492209 25 6 0 -2.682093 3.739912 -0.350517 26 6 0 5.126177 -0.605482 1.249038 27 6 0 4.011688 -0.134057 -0.839812 28 6 0 6.335785 -0.218402 0.698052 29 6 0 5.216441 0.254597 -1.402559 30 6 0 6.387716 0.215451 -0.634485 31 6 0 7.633494 0.615035 -1.207883 32 1 0 -1.527584 -2.007359 1.033227 33 1 0 -0.371998 1.034419 1.174741 34 1 0 -1.846014 0.406798 1.949140 35 1 0 -0.148654 -2.106813 -1.695105 36 1 0 -1.795366 -2.680284 -1.356601 37 1 0 -0.405116 -3.483316 -0.605364 38 1 0 -1.061577 1.234794 -1.318085 39 1 0 -2.799650 0.081980 -2.522199 40 1 0 -5.984205 -1.455189 0.941888 41 1 0 -5.196525 -0.294161 -3.121886 42 1 0 -3.551534 2.263813 2.292030 43 1 0 3.085816 -1.329211 3.205346 44 1 0 -2.701468 4.501136 -1.118489 45 1 0 5.107051 -0.947117 2.278619 46 1 0 3.099942 -0.105863 -1.425793 47 1 0 7.242959 -0.252747 1.291760 48 1 0 5.256688 0.589855 -2.433530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432165 0.000000 3 F 8.744924 4.675525 0.000000 4 O 4.599423 4.266802 6.292157 0.000000 5 N 5.063549 3.611570 6.179706 2.931159 0.000000 6 N 2.559868 5.329815 8.710281 3.120368 4.808932 7 N 5.919207 4.733603 6.523196 2.772511 1.349667 8 N 7.145166 4.958181 6.336331 4.776940 2.187708 9 N 9.344969 12.845466 15.782530 9.543932 11.095249 10 C 3.852451 2.893133 5.668393 1.404544 2.473592 11 C 2.830534 3.087205 6.362907 2.390434 3.834770 12 C 3.660928 2.960002 6.377637 2.405101 1.448083 13 C 5.010318 2.369479 4.135158 2.417447 2.905999 14 C 3.915734 4.081392 6.375570 2.818179 5.020311 15 C 1.746805 4.141157 7.831487 3.016924 4.301785 16 C 5.223642 1.350321 3.589089 3.734416 3.464520 17 C 6.250660 3.613302 3.610257 2.744875 3.649249 18 C 2.535109 6.252442 9.967155 4.387685 5.654739 19 C 6.531074 2.332723 2.343177 4.864394 4.502261 20 C 7.396895 4.108278 2.353431 4.133684 4.646859 21 C 5.946986 3.803031 6.062910 4.197445 1.340775 22 C 1.710742 6.002372 10.143736 5.127012 5.863205 23 C 7.490649 3.588047 1.339317 4.990538 4.981762 24 C 3.975559 7.631544 11.125585 5.185443 6.613009 25 C 7.061983 5.361782 6.574005 4.011652 2.088190 26 C 4.698889 8.718335 12.428207 6.551076 7.738984 27 C 4.971117 8.061761 11.068726 4.909278 6.697510 28 C 6.073072 9.994169 13.532736 7.475015 8.759850 29 C 6.288195 9.424937 12.290105 6.080715 7.851322 30 C 6.760610 10.316453 13.474705 7.276888 8.814145 31 C 8.185028 11.706823 14.734130 8.502605 10.052390 32 H 2.767626 2.329771 6.070396 3.303363 4.099505 33 H 3.265876 3.891023 7.434431 2.590286 2.072368 34 H 3.398866 2.307303 6.345404 3.353608 2.058927 35 H 4.380862 4.941112 6.929036 2.530741 5.189120 36 H 4.784721 3.890062 5.439281 3.106332 5.164762 37 H 3.825392 4.587898 7.060701 3.847033 5.932578 38 H 5.196889 4.597341 6.380359 0.976558 2.438032 39 H 6.459335 4.490925 4.495666 2.323679 3.846259 40 H 6.934128 2.570184 2.608126 5.837022 5.205584 41 H 8.352517 5.192150 2.596914 4.754186 5.442044 42 H 5.853675 3.428555 6.088707 4.872507 2.130680 43 H 2.446394 6.812517 11.103146 6.170187 6.684600 44 H 7.996156 6.363087 7.065515 4.605562 3.129476 45 H 4.429389 8.688951 12.663409 7.044535 7.980037 46 H 4.901953 7.445142 10.147525 3.984869 6.045072 47 H 6.772297 10.850104 14.525037 8.512656 9.664152 48 H 7.112068 9.904961 12.411647 6.239309 8.160777 6 7 8 9 10 6 N 0.000000 7 N 5.088182 0.000000 8 N 6.960508 2.252417 0.000000 9 N 7.608757 10.702920 12.702834 0.000000 10 C 3.228240 2.969360 4.485294 10.381619 0.000000 11 C 2.494113 4.447309 5.927642 10.046289 1.559812 12 C 3.582735 2.425510 3.605049 10.433974 1.545768 13 C 4.667380 3.410117 4.381011 11.822002 1.533317 14 C 3.020083 5.376159 7.006490 10.093606 2.549897 15 C 1.298433 4.883742 6.487933 8.867631 2.553341 16 C 5.517473 4.296857 4.654838 12.921600 2.574346 17 C 5.493635 3.690020 4.693944 12.214281 2.546766 18 C 1.376305 5.985584 7.756000 6.861288 4.434736 19 C 6.847187 5.216196 5.196506 14.217531 3.863975 20 C 6.828559 4.715361 5.229281 13.567167 3.841869 21 C 6.055218 2.196986 1.323585 12.289322 3.592425 22 C 2.314092 6.462201 7.937937 7.768110 4.806420 23 C 7.389491 5.365546 5.443031 14.487943 4.329076 24 C 2.452625 6.706033 8.609707 5.391984 5.545888 25 C 6.398064 1.322783 1.352493 11.746959 4.115467 26 C 3.740910 7.883567 9.678911 4.829484 6.832509 27 C 2.829761 6.517862 8.599725 4.832526 5.609734 28 C 4.875386 8.745732 10.608853 3.507614 7.932729 29 C 4.214253 7.532450 9.630493 3.511138 6.902908 30 C 5.069259 8.592754 10.590778 2.591039 7.967931 31 C 6.463684 9.726328 11.730584 1.162614 9.285868 32 H 3.327911 4.959770 6.080841 10.934798 2.142371 33 H 2.967885 2.729710 4.163463 9.460044 2.159562 34 H 4.063540 3.301003 3.917029 11.114951 2.193771 35 H 2.790044 5.285741 7.157241 9.310896 2.827900 36 H 4.058179 5.499649 6.955191 11.059014 2.764809 37 H 3.252761 6.380764 7.966478 10.133428 3.498826 38 H 3.785244 1.920144 4.047675 9.722106 1.932245 39 H 5.266823 3.538843 4.933390 11.512991 2.708949 40 H 7.579206 6.052683 5.752115 15.056841 4.726625 41 H 7.570367 5.291160 5.814982 13.976681 4.711934 42 H 6.407454 3.226208 2.152582 12.896541 4.001696 43 H 3.358008 7.318233 8.677967 7.737848 5.824654 44 H 7.100671 2.102516 2.149550 11.909497 4.949498 45 H 4.103333 8.289904 9.928924 5.630499 7.122080 46 H 2.450151 5.777526 7.938782 5.652655 4.829859 47 H 5.841603 9.693619 11.481906 3.489023 8.911102 48 H 4.844108 7.674828 9.832004 3.495379 7.231740 11 12 13 14 15 11 C 0.000000 12 C 2.543935 0.000000 13 C 2.523741 2.526525 0.000000 14 C 1.529607 3.901665 3.066816 0.000000 15 C 1.504687 2.905664 3.870582 2.486092 0.000000 16 C 3.154696 3.098469 1.395192 3.813925 4.485767 17 C 3.569968 3.635320 1.396162 3.628423 4.915560 18 C 3.671961 4.448279 5.904531 4.275146 2.218459 19 C 4.434970 4.400037 2.450247 4.833169 5.823774 20 C 4.743768 4.800143 2.440992 4.681785 6.168331 21 C 4.894350 2.530949 3.604434 6.108353 5.431011 22 C 3.911207 4.574519 6.188087 4.755791 2.436534 23 C 5.068975 5.082558 2.795851 5.174663 6.525355 24 C 4.937608 5.573032 7.041803 5.326826 3.581981 25 C 5.632900 3.474939 4.211237 6.558364 6.142327 26 C 6.165874 6.709532 8.336102 6.599531 4.726567 27 C 5.219709 5.827593 7.057124 5.374023 4.120898 28 C 7.357721 7.839306 9.440377 7.674682 5.974095 29 C 6.581765 7.096407 8.327522 6.645224 5.505849 30 C 7.541204 8.012973 9.441548 7.699113 6.304597 31 C 8.915477 9.335772 10.740811 9.004761 7.714876 32 H 1.094412 2.813154 2.633006 2.149654 2.107481 33 H 2.798897 1.093059 3.463195 4.149026 2.579137 34 H 2.762848 1.089994 2.830437 4.231017 3.123517 35 H 2.164985 4.183872 3.537494 1.090984 2.743819 36 H 2.170769 4.235434 2.692838 1.093028 3.441073 37 H 2.163117 4.699414 4.008655 1.093042 2.718617 38 H 3.220217 2.409080 2.727370 3.781476 3.746059 39 H 3.761507 3.869034 2.130194 3.645252 4.943418 40 H 5.144652 5.084689 3.426239 5.607978 6.463745 41 H 5.628508 5.707738 3.426245 5.390663 7.026640 42 H 5.084767 2.870928 3.913500 6.384553 5.616110 43 H 4.945590 5.449955 7.189210 5.797354 3.496613 44 H 6.479978 4.457946 5.008845 7.273071 6.978648 45 H 6.350884 6.882723 8.602655 6.904771 4.855706 46 H 4.568240 5.229209 6.211910 4.616024 3.714297 47 H 8.296617 8.740974 10.424136 8.648806 6.870381 48 H 7.046158 7.530250 8.577855 6.975850 6.137406 16 17 18 19 20 16 C 0.000000 17 C 2.371233 0.000000 18 C 6.638828 6.813443 0.000000 19 C 1.384634 2.782727 7.997458 0.000000 20 C 2.758254 1.391219 8.148196 2.424663 0.000000 21 C 3.739931 4.280576 6.826513 4.495707 4.961467 22 C 6.654941 7.290033 1.372934 8.007844 8.556502 23 C 2.367553 2.385224 8.643921 1.386506 1.385611 24 C 7.913998 7.794162 1.469514 9.264159 9.162341 25 C 4.875572 4.311761 7.251343 5.540661 5.037566 26 C 9.125810 9.151887 2.509243 10.490425 10.516827 27 C 8.115127 7.576095 2.480712 9.415069 8.946565 28 C 10.321958 10.146662 3.777998 11.678787 11.524238 29 C 9.436452 8.744922 3.760080 10.719068 10.104645 30 C 10.466529 9.969660 4.270266 11.788003 11.342589 31 C 11.811998 11.187278 5.698675 13.118835 12.550233 32 H 2.736045 3.855469 4.305582 3.966678 4.821921 33 H 4.135404 4.486980 3.627072 5.465975 5.742552 34 H 2.891828 4.124210 4.785218 4.167945 5.118004 35 H 4.548007 3.838811 4.088973 5.566351 4.988097 36 H 3.348198 3.002613 5.341865 4.129603 3.842532 37 H 4.528331 4.630526 4.293862 5.489969 5.574103 38 H 4.015473 2.894410 4.927513 5.069290 4.214127 39 H 3.351898 1.084168 6.605409 3.866833 2.148299 40 H 2.152398 3.866099 8.649202 1.083427 3.410842 41 H 3.842271 2.165472 8.916836 3.400413 1.084102 42 H 3.669682 4.774994 7.101040 4.353157 5.334940 43 H 7.573251 8.328887 2.219495 8.915633 9.582279 44 H 5.761978 4.860149 7.955512 6.322164 5.490837 45 H 9.247918 9.542696 2.742667 10.615445 10.882147 46 H 7.352948 6.616726 2.668291 8.607623 7.975362 47 H 11.253023 11.176575 4.653608 12.618804 12.553014 48 H 9.776837 8.828020 4.627867 11.004362 10.154076 21 22 23 24 25 21 C 0.000000 22 C 6.871446 0.000000 23 C 5.032998 8.845370 0.000000 24 C 7.823915 2.536887 9.797915 0.000000 25 C 2.089513 7.658423 5.587320 7.949239 0.000000 26 C 8.878054 3.024899 11.099281 1.402734 9.078001 27 C 7.979150 3.773323 9.757273 1.402253 7.749435 28 C 9.916749 4.407407 12.203775 2.424121 9.904033 29 C 9.117890 4.954788 10.991674 2.424932 8.697187 30 C 10.029766 5.214373 12.160105 2.800950 9.734675 31 C 11.257141 6.619105 13.430339 4.229380 10.812551 32 H 4.930488 4.210975 4.840034 5.685409 6.023186 33 H 3.203024 3.817733 6.125157 4.655559 3.870742 34 H 2.644829 4.598239 5.107952 6.051115 4.134864 35 H 6.391552 4.865378 5.723172 4.890667 6.512329 36 H 6.127037 5.779743 4.312611 6.390873 6.558766 37 H 6.990247 4.636170 5.929742 5.351442 7.577902 38 H 3.673775 5.658398 5.116356 5.621205 3.136539 39 H 4.668731 7.272802 3.372289 7.416778 4.255643 40 H 5.007548 8.509101 2.162147 9.979707 6.289939 41 H 5.746469 9.428997 2.144596 9.834503 5.502418 42 H 1.081241 6.940070 5.128772 8.213628 3.149261 43 H 7.606082 1.080711 9.816624 2.946376 8.462207 44 H 3.135296 8.477434 6.174620 8.512855 1.081489 45 H 9.036287 2.728374 11.342635 2.164292 9.463159 46 H 7.364745 4.038001 8.851809 2.146399 7.026958 47 H 10.775186 5.067525 13.194276 3.407318 10.823358 48 H 9.439146 5.896663 11.144892 3.408443 8.791249 26 27 28 29 30 26 C 0.000000 27 C 2.414047 0.000000 28 C 1.384402 2.788112 0.000000 29 C 2.789060 1.385340 2.426773 0.000000 30 C 2.411031 2.410358 1.402348 1.401198 0.000000 31 C 3.716552 3.716732 2.451786 2.451522 1.428431 32 H 6.803261 6.140119 8.071262 7.518735 8.388928 33 H 5.738007 4.963916 6.840405 6.203326 7.045406 34 H 7.079993 6.510257 8.300478 7.818908 8.631689 35 H 6.224614 4.683133 7.165280 5.869079 7.017261 36 H 7.681270 6.361778 8.740599 7.601386 8.710314 37 H 6.505071 5.548032 7.602520 6.797751 7.734617 38 H 6.947304 5.276411 7.803688 6.354638 7.549724 39 H 8.804179 7.019360 9.691048 8.095746 9.380244 40 H 11.147059 10.239029 12.384315 11.570405 12.583339 41 H 11.214280 9.488134 12.148738 10.568211 11.859238 42 H 9.199095 8.529978 10.318005 9.724418 10.561674 43 H 2.917875 4.318442 4.252378 5.317970 5.294604 44 H 9.641304 8.162667 10.355954 8.989275 10.060548 45 H 1.084950 3.403749 2.130494 3.873907 3.387897 46 H 3.392635 1.084181 3.872216 2.147100 3.396891 47 H 2.146396 3.872829 1.084728 3.409330 2.158952 48 H 3.873909 2.148025 3.409477 1.084859 2.157768 31 32 33 34 35 31 C 0.000000 32 H 9.789018 0.000000 33 H 8.363055 3.256964 0.000000 34 H 9.993560 2.601625 1.779417 0.000000 35 H 8.258793 3.058616 4.260661 4.741286 0.000000 36 H 9.989226 2.497161 4.715155 4.523336 1.776264 37 H 9.043161 2.474543 4.855903 4.871824 1.774279 38 H 8.717826 4.032045 2.594195 3.460589 3.484525 39 H 10.529106 4.315617 4.524157 4.583427 3.535913 40 H 13.940913 4.491627 6.144040 4.648244 6.436769 41 H 13.003824 5.801823 6.595619 6.118216 5.549993 42 H 11.835231 4.891203 3.587365 2.544577 6.824896 43 H 6.628579 5.144069 4.654738 5.377242 5.922911 44 H 11.041793 6.954739 4.764815 5.187075 7.107344 45 H 4.580276 6.833264 5.930010 7.091316 6.690128 46 H 4.595679 5.574627 4.485242 6.009616 3.824880 47 H 2.674655 8.948068 7.723864 9.136552 8.185039 48 H 2.674332 8.049241 6.700699 8.348035 6.085640 36 37 38 39 40 36 H 0.000000 37 H 1.772572 0.000000 38 H 3.983437 4.816584 0.000000 39 H 3.161852 4.703125 2.408272 0.000000 40 H 4.932574 6.134617 6.047789 4.950170 0.000000 41 H 4.514167 6.281815 4.763319 2.499223 4.299149 42 H 6.390675 7.164100 4.504630 5.338776 4.644540 43 H 6.816355 5.598954 6.651046 8.332764 9.349032 44 H 7.242273 8.323942 3.660337 4.637778 7.106288 45 H 7.991374 6.718159 7.466524 9.307139 11.183066 46 H 5.531408 4.936166 4.373466 6.003547 9.484109 47 H 9.726154 8.516379 8.831160 10.747666 13.286314 48 H 7.847615 7.210336 6.448305 8.072818 11.913578 41 42 43 44 45 41 H 0.000000 42 H 6.209646 0.000000 43 H 10.473890 7.602525 0.000000 44 H 5.764875 4.166517 9.283380 0.000000 45 H 11.651416 9.234790 2.256150 10.109242 0.000000 46 H 8.470157 7.979956 4.790014 7.414529 4.296379 47 H 13.199347 11.129002 4.701322 11.282745 2.453190 48 H 10.513087 10.134980 6.339750 8.964357 4.958732 46 47 48 46 H 0.000000 47 H 4.956941 0.000000 48 H 2.480143 4.305001 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760492 0.0624941 0.0596267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.0951422393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000069 -0.000169 -0.000049 Rot= 1.000000 -0.000056 0.000020 0.000024 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1631 997. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2427 763. Error on total polarization charges = 0.01055 SCF Done: E(RPBE1PBE) = -1793.75106761 A.U. after 7 cycles NFock= 7 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 0.000060399 -0.000008186 0.000084614 2 9 -0.000035416 -0.000001405 -0.000006806 3 9 0.000004660 -0.000002933 -0.000008552 4 8 0.000041175 -0.000097696 -0.000003894 5 7 -0.000029000 -0.000023224 -0.000130707 6 7 -0.000031813 0.000039956 -0.000082821 7 7 0.000031810 -0.000013748 0.000020379 8 7 -0.000148994 0.000098110 0.000049226 9 7 0.000023228 0.000060521 -0.000200659 10 6 -0.000005762 0.000075650 -0.000052068 11 6 -0.000003868 -0.000075774 0.000063933 12 6 0.000045635 -0.000008784 0.000076640 13 6 0.000008496 -0.000031530 0.000068562 14 6 0.000003218 0.000012423 0.000001049 15 6 -0.000028630 0.000000055 -0.000051926 16 6 -0.000027964 0.000001755 -0.000032764 17 6 -0.000042988 -0.000005033 -0.000047078 18 6 0.000046814 -0.000025353 0.000038996 19 6 0.000036685 -0.000013130 0.000052357 20 6 0.000045067 0.000031472 -0.000023849 21 6 0.000039152 0.000073774 0.000032791 22 6 -0.000044751 -0.000011869 -0.000039864 23 6 -0.000027591 0.000003965 0.000015265 24 6 -0.000041798 0.000002251 0.000013518 25 6 0.000045123 -0.000085476 0.000076242 26 6 0.000017484 -0.000017533 0.000072819 27 6 0.000022626 0.000014424 -0.000084533 28 6 0.000125324 -0.000004993 0.000060391 29 6 -0.000059075 0.000010150 -0.000066428 30 6 -0.000086912 0.000043278 -0.000201036 31 6 -0.000003272 -0.000109677 0.000406316 32 1 0.000025689 0.000036010 -0.000042829 33 1 -0.000009749 0.000002364 0.000027080 34 1 0.000005799 0.000018897 -0.000030428 35 1 0.000007812 -0.000013093 -0.000032163 36 1 0.000018358 0.000007159 0.000008042 37 1 -0.000010017 0.000014935 0.000001309 38 1 -0.000016695 0.000023773 0.000011015 39 1 -0.000019109 0.000001549 -0.000010105 40 1 -0.000009856 -0.000003488 0.000006242 41 1 -0.000004846 0.000004021 -0.000014699 42 1 0.000019696 -0.000014891 -0.000025839 43 1 -0.000003373 -0.000014396 0.000010405 44 1 0.000003590 -0.000016601 0.000013295 45 1 0.000018172 0.000022383 -0.000031307 46 1 0.000028462 0.000008632 0.000000943 47 1 -0.000014754 -0.000008817 0.000011254 48 1 -0.000018242 0.000000121 -0.000002326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406316 RMS 0.000058874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380799 RMS 0.000038612 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.26D-07 DEPred=-1.57D-06 R= 4.62D-01 Trust test= 4.62D-01 RLast= 1.73D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00365 0.00438 0.00676 0.00771 Eigenvalues --- 0.00992 0.01139 0.01274 0.01496 0.01642 Eigenvalues --- 0.01698 0.01705 0.01794 0.01825 0.01982 Eigenvalues --- 0.02073 0.02076 0.02138 0.02145 0.02167 Eigenvalues --- 0.02180 0.02182 0.02183 0.02191 0.02212 Eigenvalues --- 0.02217 0.02234 0.02243 0.02269 0.02271 Eigenvalues --- 0.02282 0.02389 0.02496 0.02509 0.02551 Eigenvalues --- 0.02643 0.02891 0.03857 0.04777 0.04888 Eigenvalues --- 0.05280 0.05471 0.05616 0.05696 0.05836 Eigenvalues --- 0.06561 0.07067 0.07809 0.09336 0.12772 Eigenvalues --- 0.14209 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16014 0.16039 0.16127 0.16160 0.16958 Eigenvalues --- 0.17417 0.18701 0.19335 0.21838 0.22249 Eigenvalues --- 0.22500 0.23078 0.23303 0.23640 0.24092 Eigenvalues --- 0.24192 0.24502 0.24704 0.24933 0.24990 Eigenvalues --- 0.25000 0.25064 0.25153 0.25771 0.25881 Eigenvalues --- 0.27115 0.27720 0.29043 0.29447 0.29969 Eigenvalues --- 0.31238 0.31941 0.33301 0.33626 0.34432 Eigenvalues --- 0.34444 0.34490 0.34621 0.34801 0.35149 Eigenvalues --- 0.35375 0.35398 0.35408 0.35480 0.35483 Eigenvalues --- 0.35568 0.35642 0.35800 0.35858 0.35984 Eigenvalues --- 0.36521 0.40032 0.41314 0.41720 0.42364 Eigenvalues --- 0.42933 0.42996 0.44949 0.45820 0.46326 Eigenvalues --- 0.46739 0.46831 0.47379 0.47619 0.47757 Eigenvalues --- 0.47931 0.48189 0.48721 0.50442 0.52655 Eigenvalues --- 0.52767 0.53716 0.55789 0.56774 0.60491 Eigenvalues --- 0.62746 0.65503 1.27019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.58598524D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75049 0.70651 -0.05656 -0.16168 -0.13775 RFO-DIIS coefs: -0.01519 -0.03768 -0.04814 Iteration 1 RMS(Cart)= 0.00267084 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30098 0.00007 -0.00037 0.00028 -0.00009 3.30089 R2 3.23283 -0.00005 0.00014 -0.00017 -0.00003 3.23280 R3 2.55174 -0.00002 -0.00005 -0.00001 -0.00006 2.55167 R4 2.53094 -0.00000 0.00006 -0.00002 0.00004 2.53099 R5 2.65420 -0.00002 0.00018 -0.00013 0.00005 2.65425 R6 1.84543 0.00002 0.00007 -0.00001 0.00006 1.84548 R7 2.55050 -0.00009 0.00013 -0.00018 -0.00005 2.55045 R8 2.73648 0.00004 0.00021 -0.00012 0.00008 2.73657 R9 2.53370 0.00006 -0.00016 0.00015 -0.00001 2.53369 R10 2.45368 0.00005 -0.00003 0.00009 0.00006 2.45375 R11 2.60084 0.00007 -0.00020 0.00022 0.00002 2.60086 R12 2.49970 0.00001 0.00002 -0.00003 -0.00001 2.49969 R13 2.50121 0.00001 0.00006 -0.00005 0.00001 2.50123 R14 2.55584 0.00005 -0.00021 0.00021 -0.00000 2.55584 R15 2.19702 0.00012 -0.00009 0.00011 0.00002 2.19704 R16 2.94762 0.00003 -0.00023 0.00025 0.00002 2.94764 R17 2.92108 0.00008 -0.00009 0.00013 0.00004 2.92112 R18 2.89755 0.00007 -0.00043 0.00055 0.00011 2.89766 R19 2.89054 -0.00000 -0.00015 0.00017 0.00002 2.89055 R20 2.84345 -0.00000 0.00003 -0.00001 0.00003 2.84347 R21 2.06814 -0.00006 0.00020 -0.00027 -0.00006 2.06808 R22 2.06558 -0.00001 0.00001 -0.00001 0.00001 2.06559 R23 2.05979 -0.00004 0.00015 -0.00018 -0.00002 2.05977 R24 2.63653 0.00003 -0.00007 0.00017 0.00010 2.63663 R25 2.63836 0.00008 -0.00027 0.00027 0.00000 2.63837 R26 2.06166 0.00002 -0.00009 0.00009 0.00000 2.06166 R27 2.06552 -0.00002 0.00010 -0.00012 -0.00002 2.06550 R28 2.06555 -0.00001 0.00005 -0.00006 -0.00002 2.06553 R29 2.61658 -0.00002 0.00004 -0.00007 -0.00003 2.61655 R30 2.62902 -0.00003 0.00011 -0.00008 0.00003 2.62905 R31 2.04878 -0.00000 0.00002 -0.00002 -0.00000 2.04878 R32 2.59447 -0.00000 0.00006 -0.00005 0.00001 2.59448 R33 2.77698 0.00001 -0.00003 0.00008 0.00004 2.77702 R34 2.62012 0.00003 -0.00005 0.00008 0.00003 2.62015 R35 2.04738 0.00001 -0.00004 0.00006 0.00001 2.04739 R36 2.61842 0.00003 -0.00010 0.00008 -0.00003 2.61840 R37 2.04866 0.00002 -0.00006 0.00008 0.00001 2.04867 R38 2.04325 -0.00003 0.00007 -0.00009 -0.00002 2.04323 R39 2.04225 0.00001 -0.00006 0.00006 0.00001 2.04225 R40 2.65078 0.00007 -0.00013 0.00018 0.00006 2.65084 R41 2.64987 0.00008 -0.00029 0.00037 0.00007 2.64995 R42 2.04372 -0.00002 0.00005 -0.00006 -0.00001 2.04370 R43 2.61614 -0.00000 0.00002 -0.00005 -0.00004 2.61610 R44 2.05026 -0.00004 0.00008 -0.00010 -0.00002 2.05024 R45 2.61791 -0.00004 0.00014 -0.00016 -0.00003 2.61789 R46 2.04880 -0.00003 0.00008 -0.00011 -0.00003 2.04877 R47 2.65005 0.00005 -0.00019 0.00025 0.00006 2.65011 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64788 0.00006 -0.00014 0.00017 0.00003 2.64791 R50 2.05009 -0.00000 -0.00002 0.00003 0.00001 2.05010 R51 2.69934 -0.00008 0.00021 -0.00027 -0.00006 2.69928 A1 1.56389 -0.00001 0.00005 -0.00003 0.00003 1.56392 A2 1.86945 -0.00003 0.00010 -0.00045 -0.00035 1.86911 A3 2.09739 0.00004 0.00033 -0.00021 0.00012 2.09751 A4 1.91095 0.00000 -0.00028 0.00034 0.00006 1.91101 A5 2.27400 -0.00005 -0.00001 -0.00012 -0.00013 2.27387 A6 1.95554 -0.00004 0.00007 -0.00011 -0.00004 1.95550 A7 1.79366 -0.00004 0.00045 -0.00056 -0.00011 1.79355 A8 1.79183 -0.00013 0.00039 -0.00051 -0.00012 1.79172 A9 1.87403 -0.00004 0.00013 -0.00037 -0.00024 1.87380 A10 1.90452 0.00005 0.00018 -0.00032 -0.00014 1.90439 A11 1.93152 -0.00001 0.00011 -0.00003 0.00008 1.93160 A12 1.91984 -0.00003 0.00039 -0.00029 0.00010 1.91994 A13 1.90858 0.00003 -0.00047 0.00058 0.00012 1.90870 A14 1.92471 0.00000 -0.00032 0.00039 0.00007 1.92478 A15 1.94163 0.00002 -0.00033 0.00033 -0.00000 1.94163 A16 1.96952 -0.00000 0.00020 -0.00021 -0.00002 1.96951 A17 1.85552 -0.00001 0.00023 -0.00021 0.00002 1.85554 A18 1.92044 -0.00002 0.00020 -0.00014 0.00005 1.92049 A19 1.90037 0.00000 -0.00019 0.00017 -0.00002 1.90035 A20 1.87282 0.00002 -0.00011 0.00007 -0.00004 1.87278 A21 1.94402 0.00009 0.00024 -0.00021 0.00003 1.94405 A22 1.89318 -0.00002 0.00018 -0.00012 0.00006 1.89324 A23 1.87785 -0.00005 -0.00017 0.00000 -0.00017 1.87768 A24 1.89596 -0.00001 -0.00010 0.00021 0.00010 1.89606 A25 1.94608 -0.00002 -0.00018 0.00018 -0.00000 1.94608 A26 1.90582 0.00000 0.00004 -0.00007 -0.00003 1.90579 A27 2.14658 0.00007 -0.00047 0.00045 -0.00002 2.14656 A28 2.10655 -0.00003 0.00025 -0.00022 0.00004 2.10659 A29 2.03004 -0.00004 0.00022 -0.00023 -0.00001 2.03003 A30 1.92487 0.00005 -0.00028 0.00042 0.00014 1.92501 A31 1.93076 -0.00001 -0.00004 -0.00002 -0.00006 1.93071 A32 1.92017 -0.00002 0.00013 -0.00017 -0.00004 1.92013 A33 1.89961 -0.00001 0.00003 -0.00005 -0.00002 1.89959 A34 1.89648 -0.00001 0.00007 -0.00007 -0.00000 1.89647 A35 1.89120 0.00001 0.00010 -0.00012 -0.00002 1.89118 A36 1.98260 0.00001 0.00001 0.00000 0.00002 1.98261 A37 2.10942 -0.00000 0.00003 -0.00002 0.00001 2.10943 A38 2.19086 -0.00001 -0.00003 0.00001 -0.00003 2.19084 A39 2.08235 0.00003 -0.00019 0.00025 0.00006 2.08240 A40 2.04305 -0.00005 0.00034 -0.00038 -0.00004 2.04301 A41 2.15779 0.00002 -0.00015 0.00013 -0.00002 2.15777 A42 2.13389 0.00002 -0.00012 0.00014 0.00003 2.13392 A43 2.05642 0.00001 0.00002 0.00006 0.00008 2.05650 A44 2.09285 -0.00003 0.00010 -0.00020 -0.00011 2.09274 A45 2.00092 0.00000 -0.00001 0.00002 0.00001 2.00093 A46 2.07712 0.00005 -0.00021 0.00030 0.00009 2.07721 A47 2.20513 -0.00005 0.00023 -0.00033 -0.00010 2.20503 A48 2.04864 -0.00000 0.00002 -0.00002 -0.00000 2.04864 A49 2.11050 0.00000 -0.00002 0.00003 0.00002 2.11051 A50 2.12405 -0.00000 0.00000 -0.00002 -0.00001 2.12404 A51 2.06652 -0.00001 0.00001 -0.00005 -0.00004 2.06649 A52 2.12151 0.00000 -0.00004 0.00002 -0.00001 2.12150 A53 2.09515 0.00000 0.00003 0.00002 0.00005 2.09520 A54 1.92665 0.00006 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2.11000 A73 2.07362 0.00002 -0.00012 0.00018 0.00006 2.07368 A74 2.09958 -0.00002 0.00015 -0.00022 -0.00007 2.09951 A75 2.09098 -0.00005 0.00017 -0.00021 -0.00004 2.09094 A76 2.09906 0.00000 0.00010 -0.00014 -0.00004 2.09902 A77 2.09314 0.00004 -0.00027 0.00034 0.00008 2.09322 A78 2.09029 -0.00004 0.00026 -0.00031 -0.00005 2.09023 A79 2.10018 0.00000 -0.00003 -0.00000 -0.00003 2.10015 A80 2.09272 0.00004 -0.00023 0.00031 0.00008 2.09280 A81 2.09273 0.00007 -0.00035 0.00042 0.00007 2.09280 A82 2.09471 -0.00011 0.00014 -0.00022 -0.00008 2.09463 A83 2.09574 0.00005 0.00021 -0.00020 0.00001 2.09575 A84 3.13726 0.00038 0.00231 0.00154 0.00385 3.14111 A85 3.14104 0.00002 0.00023 -0.00013 0.00010 3.14114 D1 0.00665 -0.00000 -0.00001 0.00001 -0.00000 0.00664 D2 3.12321 -0.00000 0.00044 -0.00037 0.00007 3.12328 D3 -0.00442 -0.00000 0.00028 -0.00034 -0.00006 -0.00449 D4 3.13220 0.00000 0.00020 0.00005 0.00025 3.13245 D5 -2.80968 0.00001 -0.00282 0.00118 -0.00163 -2.81131 D6 -0.72937 -0.00002 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0.00017 0.00019 0.00514 D25 3.14148 0.00001 0.00003 0.00017 0.00021 -3.14150 D26 0.00840 -0.00002 -0.00034 0.00013 -0.00021 0.00819 D27 3.14135 -0.00000 0.00007 -0.00005 0.00002 3.14137 D28 -0.00844 0.00001 0.00020 -0.00019 0.00001 -0.00843 D29 3.13833 0.00000 0.00018 -0.00020 -0.00001 3.13832 D30 -0.92311 0.00001 -0.00073 -0.00020 -0.00093 -0.92404 D31 1.24526 -0.00001 -0.00058 -0.00029 -0.00087 1.24439 D32 -2.98957 0.00001 -0.00046 -0.00046 -0.00091 -2.99048 D33 -2.99357 -0.00001 -0.00124 0.00056 -0.00068 -2.99425 D34 -0.82519 -0.00002 -0.00109 0.00047 -0.00062 -0.82582 D35 1.22316 -0.00001 -0.00097 0.00030 -0.00067 1.22249 D36 1.17345 -0.00001 -0.00079 -0.00012 -0.00090 1.17255 D37 -2.94136 -0.00002 -0.00064 -0.00021 -0.00085 -2.94221 D38 -0.89301 -0.00001 -0.00051 -0.00038 -0.00089 -0.89390 D39 1.16646 0.00003 0.00046 0.00023 0.00069 1.16715 D40 -0.91766 0.00001 0.00015 0.00038 0.00052 -0.91714 D41 -3.01870 0.00002 0.00028 0.00021 0.00049 -3.01820 D42 -3.06511 -0.00000 0.00095 -0.00057 0.00038 -3.06473 D43 1.13395 -0.00003 0.00064 -0.00042 0.00022 1.13417 D44 -0.96708 -0.00001 0.00077 -0.00059 0.00019 -0.96689 D45 -0.95862 0.00002 0.00041 0.00022 0.00063 -0.95799 D46 -3.04275 -0.00001 0.00010 0.00037 0.00047 -3.04228 D47 1.13940 0.00000 0.00024 0.00021 0.00044 1.13984 D48 -3.09516 -0.00002 -0.00014 0.00027 0.00012 -3.09504 D49 0.05063 -0.00003 0.00031 -0.00031 -0.00000 0.05062 D50 1.12707 0.00001 -0.00008 0.00037 0.00029 1.12736 D51 -2.01033 0.00001 0.00037 -0.00021 0.00017 -2.01016 D52 -0.98615 0.00003 -0.00006 0.00011 0.00005 -0.98610 D53 2.15964 0.00003 0.00039 -0.00047 -0.00008 2.15957 D54 1.12605 0.00000 0.00012 0.00018 0.00030 1.12635 D55 -0.97642 -0.00001 0.00030 -0.00002 0.00028 -0.97615 D56 -3.06537 0.00001 0.00011 0.00025 0.00036 -3.06501 D57 -1.06983 0.00001 -0.00003 0.00032 0.00028 -1.06954 D58 3.11088 -0.00000 0.00014 0.00012 0.00026 3.11114 D59 1.02194 0.00001 -0.00004 0.00039 0.00034 1.02228 D60 -3.11787 -0.00000 0.00010 0.00022 0.00032 -3.11756 D61 1.06284 -0.00001 0.00027 0.00002 0.00029 1.06313 D62 -1.02611 0.00000 0.00009 0.00029 0.00038 -1.02573 D63 1.92340 -0.00000 -0.00138 0.00022 -0.00116 1.92224 D64 -1.24638 -0.00001 -0.00087 -0.00021 -0.00108 -1.24746 D65 -2.17983 0.00000 -0.00152 0.00038 -0.00114 -2.18096 D66 0.93358 -0.00000 -0.00101 -0.00004 -0.00105 0.93253 D67 -0.11473 0.00000 -0.00171 0.00055 -0.00115 -0.11588 D68 2.99868 0.00000 -0.00120 0.00013 -0.00107 2.99761 D69 -0.00146 0.00000 -0.00019 0.00004 -0.00015 -0.00161 D70 3.14093 0.00000 0.00008 -0.00022 -0.00015 3.14078 D71 3.13610 0.00000 -0.00062 0.00059 -0.00003 3.13607 D72 -0.00469 0.00000 -0.00036 0.00033 -0.00003 -0.00472 D73 3.14139 0.00000 -0.00014 0.00028 0.00014 3.14153 D74 0.00817 0.00000 -0.00007 0.00022 0.00015 0.00832 D75 0.00372 0.00000 0.00029 -0.00026 0.00003 0.00375 D76 -3.12950 -0.00000 0.00036 -0.00032 0.00003 -3.12947 D77 -3.13861 -0.00001 0.00043 -0.00042 0.00001 -3.13860 D78 0.00296 -0.00000 0.00028 -0.00030 -0.00001 0.00295 D79 0.00220 -0.00000 0.00017 -0.00017 0.00000 0.00221 D80 -3.13942 -0.00000 0.00003 -0.00004 -0.00001 -3.13943 D81 -0.00040 -0.00000 -0.00003 0.00003 0.00000 -0.00040 D82 -3.14086 0.00000 -0.00015 0.00017 0.00002 -3.14084 D83 3.13265 -0.00000 -0.00010 0.00010 -0.00001 3.13264 D84 -0.00781 0.00000 -0.00022 0.00023 0.00001 -0.00779 D85 0.00166 0.00000 -0.00049 0.00061 0.00012 0.00178 D86 -3.13443 -0.00000 -0.00040 0.00017 -0.00023 -3.13465 D87 3.13895 0.00000 0.00008 0.00013 0.00021 3.13916 D88 0.00286 -0.00000 0.00017 -0.00031 -0.00014 0.00273 D89 -3.04083 -0.00002 -0.00155 -0.00081 -0.00236 -3.04319 D90 0.10130 -0.00002 -0.00148 -0.00089 -0.00237 0.09893 D91 0.10524 -0.00002 -0.00215 -0.00030 -0.00245 0.10279 D92 -3.03582 -0.00002 -0.00208 -0.00038 -0.00246 -3.03828 D93 -3.14140 -0.00000 0.00012 -0.00014 -0.00002 -3.14142 D94 0.00146 0.00000 0.00011 -0.00009 0.00003 0.00149 D95 0.00022 -0.00001 0.00026 -0.00026 -0.00000 0.00022 D96 -3.14010 -0.00000 0.00026 -0.00021 0.00005 -3.14006 D97 3.14055 0.00001 -0.00019 0.00020 0.00002 3.14057 D98 -0.00232 0.00000 -0.00018 0.00015 -0.00003 -0.00235 D99 -0.00216 0.00000 -0.00007 0.00007 -0.00000 -0.00216 D100 3.13815 -0.00000 -0.00007 0.00002 -0.00005 3.13811 D101 -3.13632 -0.00000 0.00001 -0.00014 -0.00013 -3.13645 D102 0.01281 -0.00001 -0.00002 -0.00027 -0.00030 0.01251 D103 0.00475 -0.00000 -0.00006 -0.00006 -0.00012 0.00463 D104 -3.12932 -0.00001 -0.00009 -0.00019 -0.00029 -3.12960 D105 3.13738 0.00000 -0.00005 0.00015 0.00010 3.13748 D106 -0.00226 0.00000 -0.00004 0.00012 0.00008 -0.00218 D107 -0.00370 0.00000 0.00002 0.00007 0.00009 -0.00361 D108 3.13985 0.00000 0.00003 0.00004 0.00007 3.13992 D109 -0.00256 0.00000 0.00007 0.00001 0.00008 -0.00249 D110 -3.14048 -0.00000 0.00001 -0.00003 -0.00002 -3.14050 D111 3.13162 0.00001 0.00010 0.00014 0.00024 3.13186 D112 -0.00630 0.00000 0.00004 0.00010 0.00014 -0.00615 D113 0.00048 -0.00000 0.00002 -0.00004 -0.00002 0.00046 D114 -3.13975 -0.00000 -0.00001 -0.00002 -0.00003 -3.13979 D115 3.14009 -0.00000 0.00001 -0.00000 0.00000 3.14009 D116 -0.00015 0.00000 -0.00003 0.00002 -0.00001 -0.00016 D117 -0.00074 -0.00000 -0.00003 0.00003 -0.00000 -0.00074 D118 -3.14086 -0.00000 -0.00006 0.00000 -0.00006 -3.14092 D119 3.13719 0.00000 0.00003 0.00006 0.00010 3.13729 D120 -0.00293 0.00000 0.00000 0.00004 0.00004 -0.00289 D121 0.00177 0.00000 -0.00001 -0.00001 -0.00002 0.00175 D122 -3.14129 0.00000 0.00001 0.00002 0.00003 -3.14126 D123 -3.14117 0.00000 0.00002 -0.00003 -0.00001 -3.14119 D124 -0.00105 0.00000 0.00005 -0.00001 0.00004 -0.00101 Item Value Threshold Converged? Maximum Force 0.000381 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.015103 0.000006 NO RMS Displacement 0.002671 0.000004 NO Predicted change in Energy=-1.383109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751461 -1.692937 2.572865 2 9 0 -3.564463 -1.120506 1.735988 3 9 0 -6.998011 -1.098569 -1.437380 4 8 0 -0.861806 0.282295 -1.253106 5 7 0 -2.131014 2.035655 0.723895 6 7 0 1.550038 -1.022655 0.234938 7 7 0 -1.827766 2.733755 -0.390660 8 7 0 -3.511507 3.732830 0.723201 9 7 0 8.649257 0.936621 -1.674685 10 6 0 -1.553144 -0.211197 -0.134476 11 6 0 -0.884829 -1.562218 0.266948 12 6 0 -1.430855 0.804220 1.024594 13 6 0 -3.028427 -0.455007 -0.474098 14 6 0 -0.803707 -2.516462 -0.925764 15 6 0 0.479162 -1.381009 0.875894 16 6 0 -3.961834 -0.893717 0.465579 17 6 0 -3.505425 -0.246856 -1.769636 18 6 0 2.650865 -0.966620 1.059122 19 6 0 -5.296796 -1.117191 0.173846 20 6 0 -4.836822 -0.457874 -2.113699 21 6 0 -3.136628 2.641469 1.371500 22 6 0 2.403396 -1.298195 2.368238 23 6 0 -5.711326 -0.889902 -1.129589 24 6 0 3.946389 -0.567356 0.491899 25 6 0 -2.685636 3.739724 -0.347839 26 6 0 5.126218 -0.602617 1.249861 27 6 0 4.013202 -0.137990 -0.841370 28 6 0 6.336069 -0.216561 0.698739 29 6 0 5.218194 0.249640 -1.404277 30 6 0 6.388836 0.213362 -0.635072 31 6 0 7.634876 0.611926 -1.208533 32 1 0 -1.526962 -2.007070 1.033393 33 1 0 -0.373336 1.035248 1.176462 34 1 0 -1.847196 0.406249 1.949980 35 1 0 -0.148235 -2.105715 -1.695109 36 1 0 -1.794931 -2.679197 -1.356669 37 1 0 -0.404716 -3.482398 -0.605612 38 1 0 -1.062677 1.235865 -1.316968 39 1 0 -2.798389 0.083178 -2.522361 40 1 0 -5.984724 -1.456352 0.939061 41 1 0 -5.194704 -0.293240 -3.123702 42 1 0 -3.550564 2.264044 2.296310 43 1 0 3.086096 -1.326986 3.205516 44 1 0 -2.706259 4.500837 -1.115879 45 1 0 5.106446 -0.940975 2.280502 46 1 0 3.101973 -0.111989 -1.428224 47 1 0 7.242733 -0.248606 1.293360 48 1 0 5.259072 0.581863 -2.436212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433423 0.000000 3 F 8.745836 4.675467 0.000000 4 O 4.598067 4.266953 6.292357 0.000000 5 N 5.062583 3.611158 6.179168 2.931499 0.000000 6 N 2.559864 5.331120 8.710427 3.119961 4.810663 7 N 5.918656 4.732238 6.520257 2.772462 1.349643 8 N 7.143746 4.958167 6.337683 4.778378 2.187731 9 N 9.345129 12.846767 15.780852 9.542860 11.098437 10 C 3.851811 2.893247 5.668471 1.404570 2.473676 11 C 2.830510 3.087657 6.363230 2.390256 3.834901 12 C 3.659977 2.960225 6.377707 2.405023 1.448128 13 C 5.010390 2.369537 4.135176 2.417584 2.905845 14 C 3.916266 4.081101 6.375074 2.818434 5.020446 15 C 1.746756 4.142285 7.831930 3.016192 4.302292 16 C 5.224419 1.350287 3.589093 3.734576 3.464080 17 C 6.250563 3.613329 3.610258 2.745091 3.649185 18 C 2.535092 6.253969 9.967484 4.386917 5.656182 19 C 6.532088 2.332654 2.343188 4.864554 4.501684 20 C 7.397173 4.108292 2.353430 4.133912 4.646614 21 C 5.945384 3.803729 6.065308 4.198699 1.340770 22 C 1.710726 6.003886 10.144408 5.125780 5.863385 23 C 7.491372 3.587998 1.339341 4.990707 4.981258 24 C 3.975540 7.633258 11.125835 5.185141 6.615460 25 C 7.061016 5.360644 6.572119 4.012440 2.088078 26 C 4.698685 8.719660 12.428361 6.550140 7.739802 27 C 4.971299 8.064063 11.069089 4.910383 6.702698 28 C 6.072881 9.995676 13.532872 7.474487 8.761541 29 C 6.288320 9.427281 12.290420 6.081966 7.856832 30 C 6.760535 10.318396 13.474885 7.277261 8.817901 31 C 8.184911 11.708831 14.734298 8.503190 10.056534 32 H 2.767646 2.330460 6.071447 3.303287 4.099304 33 H 3.264675 3.891483 7.434492 2.590047 2.072453 34 H 3.398173 2.307765 6.345832 3.353523 2.058835 35 H 4.381260 4.941020 6.928218 2.531233 5.189791 36 H 4.785191 3.889124 5.438468 3.106748 5.164448 37 H 3.826439 4.587550 7.060171 3.847219 5.932672 38 H 5.196131 4.596951 6.379049 0.976588 2.438468 39 H 6.458897 4.491020 4.495612 2.324008 3.846522 40 H 6.935523 2.570126 2.608109 5.837190 5.204949 41 H 8.352659 5.192171 2.596950 4.754406 5.441870 42 H 5.851632 3.430647 6.093644 4.873920 2.130674 43 H 2.446363 6.814109 11.103957 6.168875 6.684612 44 H 7.995341 6.361537 7.062282 4.606184 3.129344 45 H 4.429088 8.689844 12.663544 7.042926 7.978983 46 H 4.902348 7.447866 10.148059 3.987188 6.052119 47 H 6.771989 10.851341 14.525087 8.511750 9.664847 48 H 7.112252 9.907577 12.411994 6.241364 8.167812 6 7 8 9 10 6 N 0.000000 7 N 5.090339 0.000000 8 N 6.962204 2.252515 0.000000 9 N 7.608176 10.707307 12.706409 0.000000 10 C 3.228726 2.968803 4.486217 10.381653 0.000000 11 C 2.494139 4.447130 5.928334 10.045543 1.559822 12 C 3.584236 2.425611 3.605096 10.436105 1.545790 13 C 4.667686 3.408335 4.382337 11.821435 1.533377 14 C 3.019735 5.375854 7.007490 10.091738 2.549910 15 C 1.298467 4.884400 6.488460 8.867204 2.553346 16 C 5.518202 4.294874 4.655546 12.921706 2.574429 17 C 5.493440 3.687838 4.695974 12.212531 2.546845 18 C 1.376314 5.987719 7.757094 6.861249 4.434978 19 C 6.847758 5.213695 5.197283 14.217158 3.864041 20 C 6.828400 4.712725 5.231296 13.565090 3.841967 21 C 6.056601 2.197008 1.323592 12.291983 3.593478 22 C 2.314111 6.463039 7.937471 7.768553 4.806178 23 C 7.389653 5.362737 5.444419 14.486534 4.329131 24 C 2.452719 6.709480 8.611929 5.391938 5.546536 25 C 6.400063 1.322780 1.352493 11.751498 4.115560 26 C 3.741065 7.885467 9.679038 4.830531 6.832531 27 C 2.829885 6.524336 8.605369 4.831378 5.611530 28 C 4.875551 8.748678 10.610045 3.509103 7.933093 29 C 4.214395 7.539482 9.636724 3.509595 6.904765 30 C 5.069381 8.597946 10.594733 2.591023 7.969059 31 C 6.463801 9.732044 11.735140 1.162623 9.287134 32 H 3.327842 4.959217 6.081208 10.934095 2.142373 33 H 2.969983 2.730598 4.162994 9.462872 2.159660 34 H 4.065013 3.300948 3.916767 11.117330 2.193778 35 H 2.789664 5.286102 7.158801 9.308710 2.828170 36 H 4.057852 5.498573 6.956047 11.056959 2.764642 37 H 3.252372 6.380582 7.967271 10.131391 3.498801 38 H 3.786239 1.920177 4.048937 9.723126 1.932055 39 H 5.266344 3.537205 4.935805 11.510670 2.709112 40 H 7.580008 6.050244 5.752479 15.056939 4.726711 41 H 7.569944 5.288524 5.817306 13.973814 4.712023 42 H 6.408415 3.226215 2.152563 12.898313 4.003151 43 H 3.358039 7.319026 8.677096 7.738801 5.824352 44 H 7.102797 2.102444 2.149528 11.914850 4.949352 45 H 4.103541 8.289876 9.926669 5.632085 7.121435 46 H 2.450291 5.785942 7.946659 5.650901 4.832571 47 H 5.841762 9.695584 11.481751 3.491757 8.911092 48 H 4.844219 7.683632 9.840404 3.492725 7.234171 11 12 13 14 15 11 C 0.000000 12 C 2.544052 0.000000 13 C 2.523901 2.526651 0.000000 14 C 1.529615 3.901812 3.066427 0.000000 15 C 1.504701 2.906115 3.870806 2.486157 0.000000 16 C 3.155045 3.098603 1.395245 3.813516 4.486453 17 C 3.570066 3.635426 1.396163 3.628018 4.915493 18 C 3.671976 4.449438 5.904817 4.275026 2.218464 19 C 4.435332 4.400124 2.450269 4.832696 5.824445 20 C 4.743976 4.800247 2.441023 4.681345 6.168430 21 C 4.895061 2.530908 3.606398 6.109353 5.431381 22 C 3.911208 4.574604 6.188258 4.756062 2.436519 23 C 5.069261 5.082617 2.795846 5.174164 6.525741 24 C 4.937714 5.574920 7.042289 5.326556 3.582059 25 C 5.633068 3.474943 4.210607 6.558621 6.142913 26 C 6.166007 6.710077 8.336190 6.600011 4.726613 27 C 5.219913 5.831580 7.058322 5.372788 4.121107 28 C 7.357894 7.840490 9.440667 7.674956 5.974168 29 C 6.581999 7.100480 8.328776 6.644063 5.506053 30 C 7.541388 8.015683 9.442323 7.698644 6.304703 31 C 8.915678 9.338700 10.741684 9.004246 7.714977 32 H 1.094380 2.812946 2.633596 2.149622 2.107438 33 H 2.799227 1.093062 3.463339 4.149605 2.579805 34 H 2.762899 1.089982 2.830764 4.230959 3.124083 35 H 2.165093 4.184449 3.537119 1.090985 2.743880 36 H 2.170728 4.235228 2.692112 1.093018 3.441094 37 H 2.163090 4.699534 4.008272 1.093034 2.718811 38 H 3.220200 2.409312 2.726472 3.781543 3.746191 39 H 3.761554 3.869230 2.130245 3.644998 4.943109 40 H 5.145083 5.084804 3.426282 5.607526 6.464634 41 H 5.628662 5.707832 3.426270 5.390223 7.026576 42 H 5.085738 2.870804 3.916762 6.385939 5.616287 43 H 4.945580 5.449890 7.189388 5.797663 3.496593 44 H 6.480004 4.457943 5.007600 7.273123 6.979268 45 H 6.351041 6.881810 8.602334 6.905954 4.855750 46 H 4.568519 5.234719 6.213680 4.613924 3.714635 47 H 8.296768 8.741384 10.424166 8.649443 6.870408 48 H 7.046395 7.535366 8.579489 6.974121 6.137626 16 17 18 19 20 16 C 0.000000 17 C 2.371271 0.000000 18 C 6.639683 6.813210 0.000000 19 C 1.384619 2.782735 7.998230 0.000000 20 C 2.758303 1.391232 8.148072 2.424693 0.000000 21 C 3.741550 4.283125 6.827222 4.497579 4.964191 22 C 6.655814 7.289820 1.372941 8.008812 8.556556 23 C 2.367552 2.385198 8.644223 1.386521 1.385596 24 C 7.914999 7.794023 1.469537 9.264985 9.162201 25 C 4.874331 4.311192 7.253099 5.538946 5.036436 26 C 9.126474 9.151458 2.509234 10.491035 10.516494 27 C 8.116676 7.576495 2.480818 9.416238 8.946735 28 C 10.322777 10.146369 3.777989 11.679477 11.523955 29 C 9.438037 8.745371 3.760160 10.720247 10.104811 30 C 10.467733 9.969726 4.270256 11.788923 11.342500 31 C 11.813268 11.187433 5.698635 13.119792 12.550181 32 H 2.736890 3.856117 4.305512 3.967663 4.822797 33 H 4.135648 4.487011 3.628641 5.466140 5.742585 34 H 2.892240 4.124538 4.786538 4.168364 5.118404 35 H 4.547642 3.838182 4.088799 5.565775 4.987329 36 H 3.347237 3.002102 5.341729 4.128607 3.841936 37 H 4.527892 4.630127 4.293839 5.489463 5.573655 38 H 4.014686 2.893162 4.928198 5.068250 4.212802 39 H 3.351972 1.084167 6.604806 3.866841 2.148244 40 H 2.152401 3.866115 8.650298 1.083435 3.410863 41 H 3.842327 2.165482 8.916412 3.400462 1.084108 42 H 3.673170 4.778971 7.101094 4.357399 5.339613 43 H 7.574186 8.328683 2.219526 8.916721 9.582381 44 H 5.760094 4.858667 7.957543 6.319533 5.488511 45 H 9.248237 9.541999 2.742682 10.615860 10.881680 46 H 7.354928 6.617587 2.668480 8.609087 7.975837 47 H 11.253609 11.176083 4.653565 12.619331 12.552589 48 H 9.778693 8.828789 4.627948 11.005705 10.154415 21 22 23 24 25 21 C 0.000000 22 C 6.870685 0.000000 23 C 5.035385 8.845915 0.000000 24 C 7.825560 2.536849 9.798201 0.000000 25 C 2.089422 7.658716 5.585640 7.952349 0.000000 26 C 8.877698 3.024625 11.099400 1.402763 9.079297 27 C 7.983874 3.773477 9.757812 1.402293 7.755943 28 C 9.917306 4.407162 12.203930 2.424131 9.906497 29 C 9.122984 4.954871 10.992198 2.424964 8.704439 30 C 10.032772 5.214251 12.160414 2.800916 9.739803 31 C 11.260592 6.618931 13.430668 4.229316 10.818359 32 H 4.930949 4.210941 4.841019 5.685382 6.022953 33 H 3.202151 3.817790 6.125212 4.658003 3.870971 34 H 2.644520 4.598652 5.108352 6.053060 4.134611 35 H 6.392991 4.865562 5.722412 4.890347 6.513270 36 H 6.128013 5.779969 4.311762 6.390606 6.558478 37 H 6.990999 4.636811 5.929224 5.351086 7.578131 38 H 3.674895 5.658256 5.115070 5.622664 3.137278 39 H 4.671340 7.272188 3.372225 7.416266 4.255771 40 H 5.009071 8.510471 2.162158 9.980846 6.288028 41 H 5.749351 9.428810 2.144619 9.833987 5.501421 42 H 1.081233 6.938613 5.133523 8.214440 3.149167 43 H 7.604903 1.080714 9.817272 2.946329 8.462315 44 H 3.135206 8.477995 6.171765 8.516411 1.081482 45 H 9.033740 2.727963 11.342642 2.164353 9.462222 46 H 7.371576 4.038343 8.852603 2.146456 7.035577 47 H 10.774497 5.067167 13.194302 3.407319 10.824639 48 H 9.446080 5.896799 11.145537 3.408471 8.800669 26 27 28 29 30 26 C 0.000000 27 C 2.414110 0.000000 28 C 1.384383 2.788157 0.000000 29 C 2.789130 1.385326 2.426863 0.000000 30 C 2.411016 2.410321 1.402380 1.401212 0.000000 31 C 3.716474 3.716680 2.451729 2.451514 1.428400 32 H 6.803246 6.140164 8.071257 7.518783 8.388919 33 H 5.738735 4.968887 6.841883 6.208268 7.048696 34 H 7.080712 6.513992 8.301767 7.822742 8.634346 35 H 6.225110 4.681705 7.165585 5.867779 7.016772 36 H 7.681698 6.360634 8.740849 7.600281 8.709859 37 H 6.505932 5.546048 7.602974 6.795814 7.733813 38 H 6.947737 5.279982 7.804746 6.358427 7.552188 39 H 8.803373 7.019431 9.690390 8.095889 9.379974 40 H 11.148027 10.240436 12.385346 11.571820 12.584548 41 H 11.213617 9.487817 12.148073 10.567856 11.858682 42 H 9.197790 8.533776 10.317517 9.728477 10.563615 43 H 2.917429 4.318625 4.251976 5.318061 5.294420 44 H 9.643115 8.169775 10.359072 8.997377 10.066497 45 H 1.084942 3.403829 2.130428 3.873970 3.387860 46 H 3.392701 1.084164 3.872245 2.147030 3.396824 47 H 2.146358 3.872877 1.084730 3.409436 2.159029 48 H 3.873987 2.148000 3.409592 1.084865 2.157838 31 32 33 34 35 31 C 0.000000 32 H 9.789007 0.000000 33 H 8.366532 3.256843 0.000000 34 H 9.996409 2.601305 1.779392 0.000000 35 H 8.258277 3.058651 4.261718 4.741635 0.000000 36 H 9.988729 2.497190 4.715378 4.522901 1.776241 37 H 9.042237 2.474341 4.856532 4.871691 1.774272 38 H 8.720578 4.031921 2.594732 3.460735 3.485018 39 H 10.528948 4.316139 4.524226 4.583774 3.535381 40 H 13.942147 4.492642 6.144275 4.648697 6.436236 41 H 13.003281 5.802670 6.595596 6.118607 5.549126 42 H 11.837545 4.892069 3.585913 2.544172 6.826570 43 H 6.628319 5.144020 4.654554 5.377531 5.923127 44 H 11.048588 6.954348 4.765256 5.186823 7.108130 45 H 4.580156 6.833297 5.928943 7.090655 6.691321 46 H 4.595599 5.574759 4.492028 6.014575 3.822305 47 H 2.674652 8.948035 7.724406 9.137110 8.185731 48 H 2.674424 8.049286 6.706787 8.352758 6.083689 36 37 38 39 40 36 H 0.000000 37 H 1.772545 0.000000 38 H 3.983150 4.816736 0.000000 39 H 3.161722 4.702864 2.407147 0.000000 40 H 4.931541 6.134115 6.046838 4.950185 0.000000 41 H 4.513719 6.281360 4.761943 2.499125 4.299187 42 H 6.392350 7.165131 4.505830 5.342428 4.648506 43 H 6.816629 5.599667 6.650818 8.332125 9.350579 44 H 7.241642 8.324032 3.660852 4.637067 7.103465 45 H 7.992461 6.720223 7.465822 9.306063 11.183878 46 H 5.529498 4.932871 4.378744 6.004124 9.485748 47 H 9.726757 8.517452 8.831608 10.746811 13.287204 48 H 7.845947 7.207483 6.453289 8.073338 11.915106 41 42 43 44 45 41 H 0.000000 42 H 6.214453 0.000000 43 H 10.473743 7.600487 0.000000 44 H 5.762541 4.166427 9.283822 0.000000 45 H 11.650694 9.231263 2.255320 10.108762 0.000000 46 H 8.470086 7.985858 4.790409 7.423697 4.296485 47 H 13.198571 11.127199 4.700731 11.284683 2.453069 48 H 10.512844 10.140817 6.339923 8.974861 4.958802 46 47 48 46 H 0.000000 47 H 4.956972 0.000000 48 H 2.480030 4.305147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760083 0.0624719 0.0596264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.9867996013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000069 -0.000013 -0.000209 Rot= 1.000000 -0.000027 -0.000007 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3489 3062. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2494 1004. Error on total polarization charges = 0.01055 SCF Done: E(RPBE1PBE) = -1793.75106894 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000058055 -0.000012669 0.000101921 2 9 -0.000011381 0.000000269 0.000003687 3 9 0.000018546 0.000000718 -0.000004974 4 8 -0.000011985 -0.000055558 -0.000008443 5 7 0.000010867 -0.000046997 -0.000080150 6 7 -0.000037770 0.000016819 -0.000061913 7 7 -0.000013779 -0.000011354 0.000040647 8 7 -0.000110768 0.000071727 0.000035394 9 7 0.000078080 0.000027062 -0.000057132 10 6 0.000018727 0.000071573 -0.000068893 11 6 -0.000005099 -0.000061063 0.000059677 12 6 0.000014687 -0.000015581 0.000073105 13 6 0.000010010 -0.000032749 0.000110480 14 6 0.000003574 0.000014582 0.000009248 15 6 -0.000014448 0.000021938 -0.000091441 16 6 -0.000004008 0.000015974 -0.000064688 17 6 -0.000043833 -0.000006838 -0.000049254 18 6 0.000053864 -0.000006075 0.000037110 19 6 0.000024706 -0.000012204 0.000033276 20 6 0.000058842 0.000031507 -0.000019008 21 6 0.000016613 0.000056854 0.000022532 22 6 -0.000047325 -0.000018260 -0.000041243 23 6 -0.000053615 -0.000007396 0.000020541 24 6 -0.000039629 0.000003562 0.000009050 25 6 0.000052578 -0.000030113 0.000026473 26 6 -0.000003447 -0.000019935 0.000063235 27 6 0.000024027 0.000000935 -0.000041091 28 6 0.000087677 0.000001588 0.000024773 29 6 -0.000032133 0.000018226 -0.000072442 30 6 0.000000559 0.000003857 -0.000020898 31 6 -0.000119863 -0.000038453 0.000098396 32 1 0.000001322 0.000025490 -0.000028795 33 1 -0.000005484 -0.000006844 0.000015666 34 1 0.000005350 0.000009414 -0.000017490 35 1 0.000007893 -0.000006898 -0.000024841 36 1 0.000014780 0.000003414 0.000005453 37 1 -0.000004289 0.000010362 0.000000829 38 1 0.000005019 0.000005919 -0.000002183 39 1 -0.000013300 0.000001853 -0.000006725 40 1 -0.000005687 -0.000001322 0.000002749 41 1 -0.000005237 0.000003354 -0.000008306 42 1 0.000019171 -0.000022832 -0.000021641 43 1 -0.000007758 -0.000014156 0.000006492 44 1 0.000001161 -0.000007425 0.000011348 45 1 0.000012126 0.000018103 -0.000028672 46 1 0.000015202 0.000005971 0.000000864 47 1 -0.000013440 -0.000005985 0.000003018 48 1 -0.000009156 -0.000000364 0.000004260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119863 RMS 0.000037403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097823 RMS 0.000022367 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= -1.32D-06 DEPred=-1.38D-06 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 4.2426D-01 3.0460D-02 Trust test= 9.55D-01 RLast= 1.02D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00216 0.00364 0.00438 0.00681 0.00773 Eigenvalues --- 0.00996 0.01174 0.01275 0.01497 0.01640 Eigenvalues --- 0.01701 0.01712 0.01796 0.01824 0.01984 Eigenvalues --- 0.02072 0.02076 0.02138 0.02145 0.02168 Eigenvalues --- 0.02180 0.02182 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02236 0.02244 0.02270 0.02273 Eigenvalues --- 0.02282 0.02389 0.02509 0.02527 0.02588 Eigenvalues --- 0.02671 0.02879 0.03879 0.04852 0.04905 Eigenvalues --- 0.05385 0.05617 0.05685 0.05762 0.05851 Eigenvalues --- 0.06670 0.07560 0.08576 0.09316 0.12789 Eigenvalues --- 0.14588 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16008 Eigenvalues --- 0.16016 0.16045 0.16083 0.16259 0.17032 Eigenvalues --- 0.17563 0.18757 0.19867 0.21980 0.22308 Eigenvalues --- 0.22611 0.23052 0.23336 0.23669 0.24129 Eigenvalues --- 0.24241 0.24588 0.24816 0.24929 0.25000 Eigenvalues --- 0.25012 0.25070 0.25173 0.25782 0.25880 Eigenvalues --- 0.26909 0.27754 0.29048 0.29631 0.29892 Eigenvalues --- 0.30847 0.31994 0.33415 0.33545 0.34427 Eigenvalues --- 0.34444 0.34478 0.34555 0.34782 0.35075 Eigenvalues --- 0.35376 0.35403 0.35425 0.35469 0.35483 Eigenvalues --- 0.35532 0.35614 0.35833 0.35841 0.35975 Eigenvalues --- 0.36159 0.40060 0.41214 0.41691 0.42398 Eigenvalues --- 0.42951 0.43127 0.45078 0.45789 0.46201 Eigenvalues --- 0.46750 0.46942 0.47537 0.47626 0.47686 Eigenvalues --- 0.48023 0.48177 0.48695 0.49600 0.52291 Eigenvalues --- 0.52883 0.53599 0.55558 0.56915 0.60426 Eigenvalues --- 0.62965 0.65203 1.26815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.03299935D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43995 -0.20414 0.01487 -0.12366 -0.07448 RFO-DIIS coefs: -0.02432 -0.00281 -0.00759 -0.01782 Iteration 1 RMS(Cart)= 0.00398473 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30089 0.00008 -0.00019 0.00031 0.00012 3.30101 R2 3.23280 -0.00005 0.00012 -0.00021 -0.00009 3.23271 R3 2.55167 -0.00000 -0.00001 -0.00002 -0.00003 2.55164 R4 2.53099 -0.00002 -0.00002 0.00000 -0.00002 2.53097 R5 2.65425 -0.00001 0.00008 -0.00005 0.00003 2.65428 R6 1.84548 0.00000 0.00008 -0.00002 0.00006 1.84554 R7 2.55045 -0.00007 0.00008 -0.00019 -0.00011 2.55035 R8 2.73657 0.00002 0.00009 0.00003 0.00012 2.73669 R9 2.53369 0.00005 -0.00006 0.00011 0.00005 2.53374 R10 2.45375 0.00002 -0.00002 0.00007 0.00005 2.45379 R11 2.60086 0.00006 -0.00007 0.00014 0.00007 2.60093 R12 2.49969 0.00001 -0.00001 0.00002 0.00001 2.49970 R13 2.50123 0.00003 -0.00000 0.00004 0.00004 2.50126 R14 2.55584 0.00004 -0.00009 0.00012 0.00003 2.55587 R15 2.19704 0.00010 -0.00004 0.00010 0.00005 2.19709 R16 2.94764 0.00002 0.00009 -0.00002 0.00007 2.94770 R17 2.92112 0.00005 -0.00001 0.00016 0.00015 2.92127 R18 2.89766 0.00002 -0.00004 0.00013 0.00009 2.89775 R19 2.89055 -0.00001 0.00000 -0.00002 -0.00002 2.89053 R20 2.84347 -0.00001 0.00006 -0.00006 -0.00000 2.84347 R21 2.06808 -0.00003 0.00003 -0.00010 -0.00007 2.06801 R22 2.06559 -0.00000 0.00001 -0.00001 0.00000 2.06559 R23 2.05977 -0.00002 0.00005 -0.00010 -0.00005 2.05972 R24 2.63663 -0.00002 0.00005 -0.00003 0.00002 2.63665 R25 2.63837 0.00007 -0.00010 0.00017 0.00007 2.63844 R26 2.06166 0.00002 -0.00005 0.00008 0.00002 2.06169 R27 2.06550 -0.00002 0.00002 -0.00007 -0.00005 2.06545 R28 2.06553 -0.00001 0.00000 -0.00003 -0.00003 2.06551 R29 2.61655 -0.00001 -0.00004 -0.00001 -0.00005 2.61650 R30 2.62905 -0.00003 0.00006 -0.00008 -0.00002 2.62902 R31 2.04878 -0.00000 0.00001 -0.00001 -0.00000 2.04878 R32 2.59448 -0.00000 0.00001 -0.00000 0.00000 2.59449 R33 2.77702 0.00000 0.00005 -0.00001 0.00004 2.77707 R34 2.62015 0.00002 0.00004 0.00002 0.00006 2.62021 R35 2.04739 0.00001 0.00000 0.00002 0.00002 2.04741 R36 2.61840 0.00004 -0.00006 0.00009 0.00003 2.61843 R37 2.04867 0.00001 -0.00001 0.00003 0.00003 2.04869 R38 2.04323 -0.00002 0.00004 -0.00008 -0.00004 2.04319 R39 2.04225 0.00000 -0.00001 0.00001 -0.00000 2.04225 R40 2.65084 0.00005 -0.00003 0.00013 0.00010 2.65094 R41 2.64995 0.00005 -0.00000 0.00012 0.00011 2.65006 R42 2.04370 -0.00001 0.00002 -0.00004 -0.00002 2.04369 R43 2.61610 0.00002 -0.00006 0.00006 -0.00000 2.61610 R44 2.05024 -0.00003 0.00005 -0.00011 -0.00006 2.05018 R45 2.61789 -0.00002 0.00000 -0.00005 -0.00005 2.61784 R46 2.04877 -0.00001 -0.00000 -0.00004 -0.00005 2.04873 R47 2.65011 0.00003 0.00001 0.00007 0.00008 2.65019 R48 2.04984 -0.00001 0.00002 -0.00003 -0.00001 2.04983 R49 2.64791 0.00004 -0.00005 0.00010 0.00006 2.64796 R50 2.05010 -0.00001 0.00003 -0.00003 0.00000 2.05010 R51 2.69928 -0.00006 0.00004 -0.00017 -0.00012 2.69916 A1 1.56392 -0.00001 0.00006 -0.00010 -0.00004 1.56387 A2 1.86911 0.00001 -0.00023 0.00001 -0.00022 1.86889 A3 2.09751 0.00004 0.00021 0.00010 0.00031 2.09782 A4 1.91101 -0.00002 -0.00005 -0.00002 -0.00007 1.91093 A5 2.27387 -0.00002 -0.00010 -0.00006 -0.00016 2.27371 A6 1.95550 -0.00003 0.00009 -0.00015 -0.00006 1.95543 A7 1.79355 0.00000 0.00021 -0.00021 -0.00001 1.79354 A8 1.79172 -0.00009 0.00032 -0.00053 -0.00021 1.79151 A9 1.87380 -0.00002 -0.00001 -0.00023 -0.00024 1.87356 A10 1.90439 0.00006 -0.00013 0.00046 0.00033 1.90472 A11 1.93160 -0.00002 0.00013 -0.00001 0.00012 1.93172 A12 1.91994 -0.00005 0.00030 -0.00053 -0.00023 1.91971 A13 1.90870 0.00002 -0.00016 0.00009 -0.00007 1.90862 A14 1.92478 0.00000 -0.00012 0.00021 0.00008 1.92486 A15 1.94163 0.00003 -0.00015 0.00021 0.00006 1.94169 A16 1.96951 -0.00001 0.00010 -0.00020 -0.00011 1.96940 A17 1.85554 -0.00002 0.00009 -0.00017 -0.00008 1.85546 A18 1.92049 -0.00003 0.00018 -0.00023 -0.00005 1.92044 A19 1.90035 0.00000 -0.00006 0.00013 0.00007 1.90043 A20 1.87278 0.00002 -0.00016 0.00028 0.00012 1.87290 A21 1.94405 0.00008 0.00006 0.00027 0.00033 1.94438 A22 1.89324 -0.00002 0.00011 0.00002 0.00014 1.89338 A23 1.87768 -0.00003 -0.00015 -0.00015 -0.00030 1.87739 A24 1.89606 -0.00001 -0.00001 0.00009 0.00008 1.89614 A25 1.94608 -0.00002 -0.00007 -0.00009 -0.00015 1.94592 A26 1.90579 0.00001 0.00006 -0.00015 -0.00009 1.90570 A27 2.14656 0.00004 -0.00025 0.00028 0.00003 2.14659 A28 2.10659 -0.00002 0.00016 -0.00014 0.00001 2.10660 A29 2.03003 -0.00002 0.00009 -0.00013 -0.00004 2.02999 A30 1.92501 0.00003 -0.00012 0.00031 0.00019 1.92521 A31 1.93071 -0.00000 -0.00005 -0.00001 -0.00006 1.93065 A32 1.92013 -0.00002 0.00006 -0.00016 -0.00010 1.92003 A33 1.89959 -0.00001 0.00002 -0.00003 -0.00001 1.89958 A34 1.89647 -0.00001 0.00006 -0.00006 -0.00000 1.89647 A35 1.89118 0.00000 0.00004 -0.00006 -0.00002 1.89116 A36 1.98261 0.00001 -0.00004 0.00008 0.00003 1.98265 A37 2.10943 -0.00000 0.00010 -0.00009 0.00001 2.10944 A38 2.19084 -0.00000 -0.00005 0.00000 -0.00005 2.19079 A39 2.08240 0.00000 -0.00004 0.00005 0.00001 2.08242 A40 2.04301 -0.00003 0.00012 -0.00017 -0.00005 2.04296 A41 2.15777 0.00003 -0.00008 0.00011 0.00003 2.15781 A42 2.13392 0.00001 -0.00004 0.00007 0.00003 2.13395 A43 2.05650 0.00001 -0.00002 0.00010 0.00009 2.05658 A44 2.09274 -0.00002 0.00006 -0.00018 -0.00012 2.09262 A45 2.00093 -0.00000 -0.00001 0.00000 -0.00001 2.00092 A46 2.07721 0.00002 -0.00001 0.00010 0.00009 2.07730 A47 2.20503 -0.00002 0.00002 -0.00010 -0.00008 2.20496 A48 2.04864 -0.00000 0.00002 -0.00003 -0.00000 2.04863 A49 2.11051 0.00000 0.00003 0.00002 0.00005 2.11056 A50 2.12404 -0.00000 -0.00005 0.00001 -0.00004 2.12399 A51 2.06649 -0.00000 -0.00000 -0.00002 -0.00002 2.06647 A52 2.12150 0.00000 0.00000 0.00000 0.00001 2.12151 A53 2.09520 0.00000 -0.00000 0.00002 0.00001 2.09521 A54 1.92667 0.00005 -0.00015 0.00031 0.00016 1.92683 A55 2.14426 -0.00005 0.00015 -0.00033 -0.00019 2.14408 A56 2.21222 0.00000 0.00000 0.00003 0.00003 2.21225 A57 1.92179 0.00004 -0.00009 0.00018 0.00008 1.92188 A58 2.10736 -0.00004 0.00008 -0.00021 -0.00013 2.10723 A59 2.25402 -0.00000 0.00001 0.00004 0.00005 2.25407 A60 2.06885 0.00001 -0.00005 0.00006 0.00001 2.06886 A61 2.08482 -0.00001 0.00004 -0.00005 -0.00001 2.08481 A62 2.12952 -0.00001 0.00001 -0.00001 -0.00000 2.12952 A63 2.12479 -0.00002 0.00004 -0.00010 -0.00006 2.12473 A64 2.08539 0.00001 -0.00002 0.00007 0.00005 2.08544 A65 2.07300 0.00001 -0.00002 0.00003 0.00001 2.07301 A66 2.00179 0.00005 -0.00032 0.00045 0.00014 2.00193 A67 2.12303 -0.00003 0.00013 -0.00025 -0.00011 2.12292 A68 2.15835 -0.00002 0.00018 -0.00020 -0.00002 2.15833 A69 2.10938 -0.00001 0.00001 -0.00002 -0.00001 2.10937 A70 2.10111 0.00002 0.00002 0.00010 0.00012 2.10123 A71 2.07267 -0.00001 -0.00003 -0.00008 -0.00011 2.07256 A72 2.11000 0.00001 -0.00003 0.00007 0.00004 2.11004 A73 2.07368 0.00000 -0.00004 0.00006 0.00002 2.07369 A74 2.09951 -0.00001 0.00007 -0.00013 -0.00006 2.09945 A75 2.09094 -0.00003 0.00006 -0.00014 -0.00008 2.09087 A76 2.09902 0.00000 0.00002 -0.00005 -0.00003 2.09899 A77 2.09322 0.00003 -0.00008 0.00019 0.00011 2.09332 A78 2.09023 -0.00003 0.00008 -0.00019 -0.00011 2.09013 A79 2.10015 0.00001 -0.00002 0.00002 -0.00000 2.10014 A80 2.09280 0.00002 -0.00006 0.00017 0.00011 2.09291 A81 2.09280 0.00005 -0.00010 0.00024 0.00014 2.09294 A82 2.09463 -0.00004 0.00003 -0.00013 -0.00009 2.09454 A83 2.09575 -0.00001 0.00007 -0.00012 -0.00005 2.09570 A84 3.14111 0.00004 0.00076 -0.00042 0.00034 3.14146 A85 3.14114 0.00001 0.00001 0.00057 0.00058 3.14172 D1 0.00664 -0.00000 0.00002 -0.00004 -0.00002 0.00662 D2 3.12328 -0.00001 0.00021 -0.00036 -0.00015 3.12313 D3 -0.00449 0.00000 0.00006 -0.00000 0.00005 -0.00443 D4 3.13245 0.00000 0.00039 0.00006 0.00045 3.13290 D5 -2.81131 0.00002 -0.00290 0.00075 -0.00215 -2.81346 D6 -0.73109 -0.00002 -0.00262 0.00024 -0.00238 -0.73347 D7 1.38991 0.00001 -0.00277 0.00079 -0.00198 1.38793 D8 3.10320 0.00002 0.00100 0.00079 0.00178 3.10498 D9 0.00036 0.00000 -0.00032 0.00021 -0.00012 0.00024 D10 -0.98508 -0.00002 0.00233 -0.00103 0.00130 -0.98378 D11 1.10088 0.00000 0.00243 -0.00074 0.00169 1.10257 D12 -3.12279 -0.00002 0.00248 -0.00099 0.00149 -3.12130 D13 2.10862 -0.00000 0.00397 -0.00031 0.00366 2.11227 D14 -2.08861 0.00002 0.00407 -0.00002 0.00404 -2.08457 D15 -0.02910 0.00000 0.00411 -0.00027 0.00384 -0.02525 D16 -0.00570 0.00001 0.00035 0.00010 0.00045 -0.00524 D17 -3.13927 -0.00000 0.00005 -0.00007 -0.00002 -3.13929 D18 -3.10337 -0.00001 -0.00115 -0.00056 -0.00171 -3.10508 D19 0.04624 -0.00002 -0.00146 -0.00073 -0.00219 0.04405 D20 -0.00679 0.00000 -0.00009 0.00007 -0.00002 -0.00681 D21 -3.12206 0.00000 -0.00029 0.00041 0.00012 -3.12194 D22 0.00327 0.00000 0.00014 -0.00008 0.00007 0.00333 D23 -3.13444 -0.00000 -0.00023 0.00002 -0.00021 -3.13466 D24 0.00514 -0.00001 0.00020 -0.00046 -0.00026 0.00488 D25 -3.14150 0.00000 0.00019 0.00007 0.00026 -3.14124 D26 0.00819 -0.00001 -0.00021 -0.00036 -0.00057 0.00762 D27 3.14137 -0.00000 0.00011 -0.00018 -0.00007 3.14131 D28 -0.00843 0.00001 0.00000 0.00052 0.00052 -0.00791 D29 3.13832 0.00000 0.00001 -0.00002 -0.00001 3.13831 D30 -0.92404 0.00002 -0.00095 0.00024 -0.00071 -0.92475 D31 1.24439 0.00000 -0.00076 -0.00005 -0.00081 1.24358 D32 -2.99048 0.00001 -0.00085 0.00007 -0.00078 -2.99126 D33 -2.99425 -0.00001 -0.00095 0.00012 -0.00084 -2.99508 D34 -0.82582 -0.00003 -0.00077 -0.00017 -0.00094 -0.82676 D35 1.22249 -0.00002 -0.00085 -0.00005 -0.00090 1.22159 D36 1.17255 0.00000 -0.00089 0.00014 -0.00075 1.17180 D37 -2.94221 -0.00002 -0.00071 -0.00015 -0.00085 -2.94306 D38 -0.89390 -0.00001 -0.00079 -0.00003 -0.00082 -0.89471 D39 1.16715 0.00002 0.00003 0.00028 0.00030 1.16745 D40 -0.91714 0.00000 -0.00015 0.00003 -0.00012 -0.91726 D41 -3.01820 0.00001 -0.00017 0.00022 0.00004 -3.01816 D42 -3.06473 0.00000 0.00011 -0.00004 0.00008 -3.06465 D43 1.13417 -0.00002 -0.00006 -0.00028 -0.00034 1.13383 D44 -0.96689 -0.00000 -0.00009 -0.00010 -0.00018 -0.96708 D45 -0.95799 0.00000 0.00003 -0.00014 -0.00011 -0.95810 D46 -3.04228 -0.00002 -0.00014 -0.00039 -0.00053 -3.04281 D47 1.13984 -0.00000 -0.00017 -0.00020 -0.00037 1.13947 D48 -3.09504 -0.00002 0.00043 -0.00042 0.00001 -3.09503 D49 0.05062 -0.00002 0.00040 -0.00021 0.00019 0.05081 D50 1.12736 -0.00000 0.00047 -0.00019 0.00027 1.12763 D51 -2.01016 -0.00000 0.00043 0.00002 0.00045 -2.00971 D52 -0.98610 0.00004 0.00027 0.00028 0.00055 -0.98555 D53 2.15957 0.00004 0.00024 0.00049 0.00073 2.16029 D54 1.12635 0.00000 0.00050 -0.00020 0.00030 1.12665 D55 -0.97615 -0.00001 0.00059 -0.00037 0.00022 -0.97592 D56 -3.06501 0.00000 0.00054 -0.00018 0.00035 -3.06466 D57 -1.06954 0.00001 0.00036 0.00007 0.00043 -1.06911 D58 3.11114 0.00000 0.00045 -0.00009 0.00036 3.11150 D59 1.02228 0.00001 0.00039 0.00009 0.00049 1.02277 D60 -3.11756 -0.00000 0.00049 -0.00021 0.00028 -3.11728 D61 1.06313 -0.00001 0.00057 -0.00038 0.00020 1.06333 D62 -1.02573 -0.00000 0.00052 -0.00019 0.00033 -1.02541 D63 1.92224 -0.00001 -0.00179 0.00028 -0.00152 1.92072 D64 -1.24746 -0.00001 -0.00158 -0.00008 -0.00167 -1.24912 D65 -2.18096 0.00001 -0.00179 0.00023 -0.00156 -2.18252 D66 0.93253 0.00000 -0.00158 -0.00013 -0.00171 0.93082 D67 -0.11588 0.00001 -0.00186 0.00043 -0.00143 -0.11731 D68 2.99761 0.00000 -0.00165 0.00007 -0.00158 2.99603 D69 -0.00161 0.00000 -0.00018 0.00017 -0.00001 -0.00163 D70 3.14078 0.00000 -0.00016 0.00026 0.00011 3.14089 D71 3.13607 0.00000 -0.00015 -0.00004 -0.00018 3.13589 D72 -0.00472 0.00000 -0.00012 0.00006 -0.00006 -0.00478 D73 3.14153 -0.00000 0.00006 -0.00009 -0.00003 3.14150 D74 0.00832 -0.00000 0.00009 -0.00014 -0.00005 0.00827 D75 0.00375 0.00000 0.00003 0.00011 0.00014 0.00389 D76 -3.12947 0.00000 0.00006 0.00006 0.00012 -3.12935 D77 -3.13860 -0.00000 0.00012 -0.00004 0.00008 -3.13852 D78 0.00295 -0.00000 0.00005 0.00002 0.00007 0.00302 D79 0.00221 -0.00000 0.00010 -0.00014 -0.00003 0.00217 D80 -3.13943 -0.00000 0.00003 -0.00007 -0.00005 -3.13948 D81 -0.00040 -0.00000 0.00008 -0.00020 -0.00012 -0.00052 D82 -3.14084 0.00000 -0.00003 0.00005 0.00001 -3.14083 D83 3.13264 -0.00000 0.00005 -0.00014 -0.00009 3.13255 D84 -0.00779 0.00000 -0.00006 0.00010 0.00004 -0.00776 D85 0.00178 -0.00000 -0.00013 0.00005 -0.00008 0.00170 D86 -3.13465 -0.00000 -0.00050 -0.00002 -0.00052 -3.13517 D87 3.13916 -0.00000 0.00028 -0.00006 0.00022 3.13938 D88 0.00273 -0.00000 -0.00009 -0.00013 -0.00022 0.00251 D89 -3.04319 -0.00002 -0.00293 -0.00101 -0.00393 -3.04712 D90 0.09893 -0.00002 -0.00284 -0.00123 -0.00408 0.09485 D91 0.10279 -0.00002 -0.00335 -0.00090 -0.00425 0.09854 D92 -3.03828 -0.00002 -0.00327 -0.00112 -0.00439 -3.04267 D93 -3.14142 -0.00000 0.00008 -0.00016 -0.00008 -3.14150 D94 0.00149 0.00000 0.00002 0.00004 0.00006 0.00155 D95 0.00022 -0.00000 0.00016 -0.00023 -0.00007 0.00015 D96 -3.14006 -0.00000 0.00009 -0.00002 0.00007 -3.13999 D97 3.14057 0.00001 -0.00017 0.00033 0.00016 3.14072 D98 -0.00235 0.00000 -0.00011 0.00012 0.00001 -0.00234 D99 -0.00216 0.00000 -0.00006 0.00009 0.00003 -0.00213 D100 3.13811 -0.00000 0.00001 -0.00012 -0.00012 3.13799 D101 -3.13645 -0.00000 -0.00008 -0.00023 -0.00030 -3.13675 D102 0.01251 -0.00001 -0.00024 -0.00036 -0.00060 0.01191 D103 0.00463 -0.00000 -0.00016 -0.00000 -0.00016 0.00447 D104 -3.12960 -0.00000 -0.00032 -0.00013 -0.00046 -3.13006 D105 3.13748 0.00000 0.00003 0.00021 0.00024 3.13772 D106 -0.00218 0.00000 0.00001 0.00020 0.00021 -0.00197 D107 -0.00361 0.00000 0.00011 -0.00001 0.00011 -0.00350 D108 3.13992 0.00000 0.00009 -0.00002 0.00007 3.13999 D109 -0.00249 0.00000 0.00011 0.00001 0.00012 -0.00237 D110 -3.14050 -0.00000 -0.00002 -0.00002 -0.00004 -3.14054 D111 3.13186 0.00000 0.00027 0.00014 0.00041 3.13228 D112 -0.00615 0.00000 0.00015 0.00011 0.00025 -0.00590 D113 0.00046 0.00000 -0.00002 0.00001 -0.00001 0.00045 D114 -3.13979 -0.00000 -0.00003 -0.00001 -0.00005 -3.13983 D115 3.14009 0.00000 0.00000 0.00002 0.00002 3.14012 D116 -0.00016 -0.00000 -0.00001 -0.00000 -0.00001 -0.00017 D117 -0.00074 -0.00000 -0.00001 -0.00001 -0.00002 -0.00076 D118 -3.14092 -0.00000 -0.00009 0.00001 -0.00008 -3.14100 D119 3.13729 0.00000 0.00011 0.00003 0.00014 3.13743 D120 -0.00289 0.00000 0.00003 0.00005 0.00008 -0.00281 D121 0.00175 -0.00000 -0.00003 -0.00000 -0.00003 0.00171 D122 -3.14126 0.00000 0.00005 -0.00002 0.00003 -3.14124 D123 -3.14119 0.00000 -0.00002 0.00002 0.00000 -3.14118 D124 -0.00101 0.00000 0.00006 -0.00000 0.00006 -0.00095 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.023969 0.000006 NO RMS Displacement 0.003984 0.000004 NO Predicted change in Energy=-5.028671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751404 -1.689456 2.573116 2 9 0 -3.565754 -1.121666 1.734466 3 9 0 -6.996877 -1.101050 -1.441466 4 8 0 -0.861615 0.284224 -1.251999 5 7 0 -2.133330 2.035741 0.726435 6 7 0 1.550308 -1.021921 0.234401 7 7 0 -1.831222 2.734822 -0.387743 8 7 0 -3.512317 3.734339 0.729943 9 7 0 8.650901 0.930579 -1.677008 10 6 0 -1.553567 -0.210213 -0.134146 11 6 0 -0.884627 -1.561107 0.266803 12 6 0 -1.432664 0.804244 1.026012 13 6 0 -3.028489 -0.454866 -0.474932 14 6 0 -0.802987 -2.514920 -0.926204 15 6 0 0.479305 -1.379348 0.875713 16 6 0 -3.962311 -0.894585 0.463874 17 6 0 -3.504686 -0.246695 -1.770801 18 6 0 2.651078 -0.965184 1.058678 19 6 0 -5.296867 -1.118935 0.171079 20 6 0 -4.835672 -0.458477 -2.115934 21 6 0 -3.137128 2.642015 1.376477 22 6 0 2.403386 -1.295319 2.368118 23 6 0 -5.710610 -0.891458 -1.132609 24 6 0 3.946886 -0.567090 0.491218 25 6 0 -2.687943 3.741657 -0.342268 26 6 0 5.125780 -0.597404 1.250941 27 6 0 4.015010 -0.144110 -0.844087 28 6 0 6.335978 -0.212901 0.699496 29 6 0 5.220303 0.241971 -1.407351 30 6 0 6.389959 0.210549 -0.636379 31 6 0 7.636299 0.607557 -1.210105 32 1 0 -1.526579 -2.006423 1.033079 33 1 0 -0.375380 1.035541 1.179117 34 1 0 -1.849598 0.405101 1.950597 35 1 0 -0.147455 -2.103919 -1.695381 36 1 0 -1.794081 -2.677767 -1.357300 37 1 0 -0.403886 -3.480834 -0.606170 38 1 0 -1.064626 1.237331 -1.316499 39 1 0 -2.797387 0.084008 -2.522984 40 1 0 -5.985150 -1.458906 0.935630 41 1 0 -5.192895 -0.293824 -3.126183 42 1 0 -3.549820 2.263843 2.301510 43 1 0 3.086025 -1.323764 3.205458 44 1 0 -2.709111 4.503524 -1.109530 45 1 0 5.105048 -0.930345 2.283291 46 1 0 3.104554 -0.121870 -1.432247 47 1 0 7.241857 -0.241055 1.295498 48 1 0 5.262153 0.569179 -2.440848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434363 0.000000 3 F 8.746368 4.675423 0.000000 4 O 4.596602 4.267067 6.292560 0.000000 5 N 5.060535 3.610703 6.180076 2.932451 0.000000 6 N 2.559968 5.332376 8.710290 3.119739 4.812544 7 N 5.916999 4.731265 6.519834 2.773537 1.349585 8 N 7.141020 4.959103 6.343356 4.780963 2.187888 9 N 9.345062 12.848989 15.780873 9.543918 11.103944 10 C 3.851015 2.893329 5.668536 1.404586 2.474072 11 C 2.830574 3.087974 6.363131 2.390091 3.835079 12 C 3.658172 2.959917 6.378014 2.405380 1.448194 13 C 5.010229 2.369540 4.135196 2.417732 2.906495 14 C 3.916983 4.080834 6.374072 2.818650 5.020911 15 C 1.746820 4.143231 7.831990 3.015410 4.302438 16 C 5.224924 1.350270 3.589086 3.734719 3.464234 17 C 6.250238 3.613336 3.610233 2.745333 3.650523 18 C 2.535124 6.255412 9.967558 4.386258 5.657429 19 C 6.532753 2.332583 2.343214 4.864716 4.502040 20 C 7.397156 4.108296 2.353426 4.134140 4.647885 21 C 5.942581 3.804887 6.070338 4.200717 1.340796 22 C 1.710676 6.005189 10.144733 5.124493 5.862838 23 C 7.491783 3.587969 1.339330 4.990915 4.982115 24 C 3.975564 7.634984 11.125930 5.185096 6.618088 25 C 7.058722 5.360530 6.574721 4.014589 2.088031 26 C 4.698499 8.720746 12.428256 6.549113 7.739719 27 C 4.971569 8.066755 11.069519 4.912365 6.709722 28 C 6.072736 9.997065 13.532832 7.474009 8.762779 29 C 6.288528 9.430022 12.290824 6.084049 7.864259 30 C 6.760486 10.320461 13.475007 7.278031 8.822417 31 C 8.184791 11.710965 14.734405 8.504166 10.061588 32 H 2.767921 2.330874 6.071840 3.303153 4.098935 33 H 3.261669 3.891072 7.434830 2.590604 2.072609 34 H 3.397045 2.307146 6.345791 3.353706 2.058655 35 H 4.381756 4.940996 6.927106 2.531766 5.190923 36 H 4.785856 3.888353 5.437114 3.107084 5.164707 37 H 3.827739 4.587119 7.058939 3.847372 5.932909 38 H 5.195494 4.596618 6.377715 0.976620 2.439911 39 H 6.458275 4.491093 4.495526 2.324371 3.848241 40 H 6.936546 2.570087 2.608110 5.837365 5.205078 41 H 8.352513 5.192188 2.596967 4.754649 5.443388 42 H 5.848322 3.432704 6.100375 4.875732 2.130571 43 H 2.446230 6.815484 11.104432 6.167528 6.683823 44 H 7.993125 6.361204 7.064444 4.608257 3.129257 45 H 4.428822 8.690260 12.663315 7.040918 7.975938 46 H 4.902813 7.451219 10.148782 3.990977 6.062229 47 H 6.771717 10.852309 14.524879 8.510694 9.664459 48 H 7.112533 9.910810 12.412584 6.244606 8.177754 6 7 8 9 10 6 N 0.000000 7 N 5.092634 0.000000 8 N 6.964032 2.252629 0.000000 9 N 7.608164 10.714121 12.712134 0.000000 10 C 3.229355 2.968945 4.488077 10.383304 0.000000 11 C 2.494129 4.447412 5.929671 10.045556 1.559858 12 C 3.586035 2.425837 3.605284 10.440333 1.545867 13 C 4.667985 3.408102 4.385801 11.822545 1.533422 14 C 3.018948 5.376523 7.009745 10.090152 2.549981 15 C 1.298491 4.884798 6.488766 8.867193 2.553284 16 C 5.518862 4.294111 4.658350 12.923146 2.574498 17 C 5.493157 3.688194 4.701320 12.212823 2.546927 18 C 1.376353 5.989423 7.757643 6.861178 4.435296 19 C 6.848155 5.212910 5.201079 14.218163 3.864096 20 C 6.828051 4.712804 5.237365 13.565021 3.842048 21 C 6.058120 2.196925 1.323611 12.296764 3.595115 22 C 2.314138 6.462871 7.935781 7.768469 4.805856 23 C 7.389632 5.362312 5.449733 14.486862 4.329207 24 C 2.452837 6.712803 8.613883 5.391843 5.547380 25 C 6.402109 1.322784 1.352509 11.758107 4.116722 26 C 3.741333 7.885993 9.677405 4.830537 6.832427 27 C 2.829920 6.532604 8.612815 4.831169 5.614039 28 C 4.875804 8.750675 10.609926 3.509158 7.933466 29 C 4.214456 7.548371 9.644859 3.509401 6.907303 30 C 5.069464 8.603579 10.599009 2.590986 7.970501 31 C 6.463829 9.738351 11.740195 1.162652 9.288707 32 H 3.327816 4.958926 6.082055 10.933967 2.142315 33 H 2.972190 2.731681 4.162408 9.467957 2.159789 34 H 4.067073 3.300875 3.916434 11.121876 2.193718 35 H 2.788759 5.287571 7.161686 9.306964 2.828556 36 H 4.057126 5.498867 6.958737 11.055316 2.764557 37 H 3.251413 6.381173 7.969081 10.128989 3.498790 38 H 3.787795 1.921649 4.051440 9.727051 1.931944 39 H 5.265805 3.538297 4.941414 11.510676 2.709280 40 H 7.580620 6.049281 5.755607 15.058204 4.726794 41 H 7.569308 5.288912 5.824100 13.973186 4.712110 42 H 6.409406 3.226064 2.152578 12.902084 4.004796 43 H 3.358081 7.318642 8.674716 7.738758 5.823981 44 H 7.104882 2.102373 2.149522 11.922158 4.950351 45 H 4.103963 8.287322 9.921247 5.632058 7.120375 46 H 2.450202 5.797720 7.957913 5.650622 4.836420 47 H 5.842038 9.695870 11.479367 3.491980 8.910910 48 H 4.844209 7.695532 9.852080 3.492516 7.237567 11 12 13 14 15 11 C 0.000000 12 C 2.543939 0.000000 13 C 2.523902 2.526826 0.000000 14 C 1.529604 3.901857 3.065995 0.000000 15 C 1.504699 2.906250 3.870856 2.486102 0.000000 16 C 3.155191 3.098569 1.395254 3.813021 4.486932 17 C 3.569904 3.635920 1.396200 3.627308 4.915193 18 C 3.671975 4.450718 5.905071 4.274577 2.218469 19 C 4.435374 4.400182 2.450278 4.831952 5.824817 20 C 4.743836 4.800704 2.441068 4.680488 6.168220 21 C 4.896057 2.530894 3.609735 6.111017 5.431456 22 C 3.911163 4.574351 6.188259 4.756134 2.436477 23 C 5.069210 5.082900 2.795877 5.173296 6.525829 24 C 4.937808 5.577286 7.042861 5.325825 3.582138 25 C 5.634024 3.475099 4.212407 6.560396 6.143259 26 C 6.166219 6.710320 8.336130 6.600539 4.726729 27 C 5.220000 5.837276 7.060008 5.370343 4.121254 28 C 7.358126 7.841746 9.440925 7.675090 5.974300 29 C 6.582101 7.106291 8.330519 6.641684 5.506188 30 C 7.541492 8.019317 9.443304 7.697444 6.304761 31 C 8.915747 9.342643 10.742761 9.002889 7.714984 32 H 1.094343 2.812244 2.633849 2.149638 2.107501 33 H 2.798970 1.093064 3.463550 4.149819 2.579579 34 H 2.762663 1.089957 2.830640 4.230591 3.124648 35 H 2.165232 4.185111 3.536838 1.090998 2.743785 36 H 2.170655 4.234997 2.691398 1.092991 3.441006 37 H 2.162994 4.699393 4.007773 1.093020 2.718869 38 H 3.220326 2.410472 2.725531 3.781557 3.746535 39 H 3.761377 3.869959 2.130330 3.644415 4.942596 40 H 5.145202 5.084796 3.426314 5.606817 6.465222 41 H 5.628457 5.708398 3.426327 5.389292 7.026193 42 H 5.086602 2.870483 3.920688 6.387472 5.616011 43 H 4.945513 5.449490 7.189404 5.797749 3.496539 44 H 6.480955 4.458086 5.009027 7.274990 6.979640 45 H 6.351401 6.879769 8.601645 6.907721 4.855963 46 H 4.568559 5.242811 6.216232 4.609950 3.714816 47 H 8.297017 8.741429 10.424017 8.650199 6.870519 48 H 7.046446 7.542874 8.581855 6.970778 6.137749 16 17 18 19 20 16 C 0.000000 17 C 2.371277 0.000000 18 C 6.640459 6.812900 0.000000 19 C 1.384595 2.782735 7.998832 0.000000 20 C 2.758325 1.391220 8.147782 2.424734 0.000000 21 C 3.744504 4.287785 6.827607 4.501356 4.969410 22 C 6.656488 7.289415 1.372943 8.009494 8.556342 23 C 2.367555 2.385186 8.644363 1.386553 1.385611 24 C 7.916021 7.793927 1.469560 9.265743 9.162006 25 C 4.875307 4.314479 7.254113 5.540340 5.039818 26 C 9.126949 9.150894 2.509258 10.491410 10.515973 27 C 8.118597 7.577278 2.480925 9.417638 8.947122 28 C 10.323515 10.146042 3.778018 11.680034 11.523572 29 C 9.440002 8.746217 3.760244 10.721678 10.105214 30 C 10.469067 9.969953 4.270222 11.789886 11.342463 31 C 11.814668 11.187746 5.698536 13.120794 12.550180 32 H 2.737329 3.856331 4.305537 3.968092 4.823123 33 H 4.135581 4.487617 3.629994 5.466164 5.743140 34 H 2.891900 4.124677 4.788454 4.168098 5.118504 35 H 4.547307 3.837443 4.088196 5.565098 4.986354 36 H 3.346287 3.001210 5.341285 4.127398 3.840840 37 H 4.527258 4.629360 4.293370 5.488528 5.572679 38 H 4.013897 2.891819 4.929401 5.067223 4.211372 39 H 3.352015 1.084165 6.604156 3.866839 2.148159 40 H 2.152415 3.866125 8.651204 1.083444 3.410894 41 H 3.842363 2.165486 8.915811 3.400522 1.084122 42 H 3.677325 4.784199 7.100872 4.362809 5.345863 43 H 7.574927 8.328307 2.219554 8.917527 9.582234 44 H 5.760702 4.861564 7.958613 6.320482 5.491500 45 H 9.248165 9.540993 2.742783 10.615877 10.880890 46 H 7.357509 6.619082 2.668619 8.610962 7.976711 47 H 11.253981 11.175437 4.653568 12.619612 12.551966 48 H 9.781143 8.830180 4.628030 11.007489 10.155182 21 22 23 24 25 21 C 0.000000 22 C 6.869006 0.000000 23 C 5.040214 8.846192 0.000000 24 C 7.827215 2.536821 9.798431 0.000000 25 C 2.089274 7.657607 5.588105 7.954933 0.000000 26 C 8.876105 3.024335 11.099330 1.402816 9.078548 27 C 7.990399 3.773709 9.758558 1.402353 7.764057 28 C 9.917085 4.406950 12.203988 2.424168 9.907318 29 C 9.129981 4.955042 10.992952 2.425022 8.713355 30 C 10.036384 5.214154 12.160774 2.800858 9.744923 31 C 11.264819 6.618761 13.431047 4.229192 10.824310 32 H 4.931507 4.211012 4.841432 5.685429 6.023352 33 H 3.201088 3.816827 6.125527 4.660860 3.871127 34 H 2.644074 4.599307 5.108291 6.055920 4.134327 35 H 6.395181 4.865454 5.721492 4.889446 6.515808 36 H 6.130040 5.780019 4.310520 6.389888 6.560357 37 H 6.992194 4.637202 5.928180 5.350082 7.579639 38 H 3.677026 5.658429 5.113778 5.624858 3.139416 39 H 4.675962 7.271413 3.372172 7.415831 4.259800 40 H 5.012298 8.511540 2.162170 9.981892 6.288915 41 H 5.754935 9.428351 2.144652 9.833404 5.505458 42 H 1.081210 6.936333 5.139855 8.215347 3.149021 43 H 7.602644 1.080714 9.817662 2.946309 8.460706 44 H 3.135068 8.476924 6.173764 8.519144 1.081472 45 H 9.028706 2.727523 11.342325 2.164445 9.457900 46 H 7.381503 4.038736 8.853765 2.146500 7.047546 47 H 10.772278 5.066832 13.194132 3.407345 10.823363 48 H 9.456032 5.897038 11.146591 3.408526 8.813211 26 27 28 29 30 26 C 0.000000 27 C 2.414214 0.000000 28 C 1.384381 2.788239 0.000000 29 C 2.789265 1.385300 2.427023 0.000000 30 C 2.410998 2.410250 1.402422 1.401242 0.000000 31 C 3.716366 3.716545 2.451645 2.451448 1.428335 32 H 6.803432 6.140128 8.071418 7.518736 8.388899 33 H 5.738853 4.975988 6.843315 6.215403 7.053116 34 H 7.081698 6.519626 8.303664 7.828533 8.638321 35 H 6.225545 4.678853 7.165632 5.865065 7.015413 36 H 7.682142 6.358328 8.740928 7.597957 8.708651 37 H 6.506938 5.542290 7.603283 6.792104 7.731982 38 H 6.948319 5.285286 7.806174 6.363908 7.555639 39 H 8.802466 7.019935 9.689731 8.096477 9.379905 40 H 11.148739 10.242035 12.386221 11.573449 12.585770 41 H 11.212780 9.487670 12.147315 10.567693 11.858162 42 H 9.195459 8.539301 10.316477 9.734406 10.566286 43 H 2.916906 4.318960 4.251594 5.318333 5.294319 44 H 9.642449 8.178310 10.360062 9.006950 10.072069 45 H 1.084908 3.403945 2.130333 3.874073 3.387788 46 H 3.392785 1.084139 3.872301 2.146950 3.396733 47 H 2.146334 3.872953 1.084725 3.409602 2.159126 48 H 3.874122 2.147974 3.409767 1.084866 2.157931 31 32 33 34 35 31 C 0.000000 32 H 9.788927 0.000000 33 H 8.371293 3.255784 0.000000 34 H 10.000663 2.600314 1.779313 0.000000 35 H 8.256780 3.058754 4.262734 4.741902 0.000000 36 H 9.987346 2.497232 4.715377 4.522095 1.776225 37 H 9.040147 2.474159 4.856512 4.871102 1.774269 38 H 8.724335 4.031855 2.596898 3.461605 3.485500 39 H 10.528986 4.316298 4.525161 4.584139 3.534698 40 H 13.943397 4.493120 6.144190 4.648384 6.435599 41 H 13.002771 5.802958 6.596307 6.118809 5.547982 42 H 11.840776 4.892606 3.584070 2.543386 6.828511 43 H 6.628136 5.144061 4.653353 5.378106 5.923027 44 H 11.055143 6.954751 4.765618 5.186541 7.110810 45 H 4.579977 6.833699 5.926129 7.089514 6.692973 46 H 4.595446 5.574653 4.502084 6.022039 3.817502 47 H 2.674654 8.948232 7.724347 9.137901 8.186424 48 H 2.674466 8.049148 6.715908 8.359948 6.079888 36 37 38 39 40 36 H 0.000000 37 H 1.772499 0.000000 38 H 3.982683 4.816869 0.000000 39 H 3.161145 4.702245 2.405872 0.000000 40 H 4.930335 6.133175 6.045936 4.950194 0.000000 41 H 4.512656 6.280294 4.760461 2.499012 4.299233 42 H 6.394452 7.166087 4.507761 5.347296 4.653528 43 H 6.816708 5.600084 6.650955 8.331350 9.351823 44 H 7.243591 8.325707 3.662674 4.640880 7.103921 45 H 7.994083 6.723268 7.464729 9.304712 11.184277 46 H 5.525834 4.926885 4.386671 6.005414 9.487740 47 H 9.727439 8.518797 8.832090 10.745831 13.287828 48 H 7.842651 7.202267 6.460551 8.074548 11.917028 41 42 43 44 45 41 H 0.000000 42 H 6.221029 0.000000 43 H 10.473345 7.597531 0.000000 44 H 5.766335 4.166313 9.282241 0.000000 45 H 11.649686 9.225503 2.254246 10.104418 0.000000 46 H 8.470338 7.994576 4.790950 7.436203 4.296607 47 H 13.197617 11.124156 4.700122 11.283481 2.452918 48 H 10.512967 10.149518 6.340311 8.988467 4.958906 46 47 48 46 H 0.000000 47 H 4.957023 0.000000 48 H 2.479932 4.305344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759023 0.0624408 0.0596277 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7727194532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000039 0.000002 -0.000145 Rot= 1.000000 -0.000036 -0.000003 0.000022 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3195 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1321 377. Error on total polarization charges = 0.01056 SCF Done: E(RPBE1PBE) = -1793.75106937 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000042051 -0.000018554 0.000063628 2 9 -0.000003002 -0.000003543 0.000016854 3 9 0.000011374 0.000004775 -0.000002451 4 8 -0.000084475 0.000056061 0.000019863 5 7 0.000010603 -0.000023344 -0.000039901 6 7 -0.000040110 0.000001807 -0.000009467 7 7 0.000018250 0.000001358 0.000014907 8 7 -0.000002952 0.000032796 0.000057782 9 7 0.000027355 0.000026767 -0.000014345 10 6 0.000002884 0.000041616 -0.000042273 11 6 0.000010017 -0.000017565 0.000032445 12 6 -0.000010494 -0.000003119 0.000010804 13 6 0.000013703 -0.000011825 0.000088644 14 6 0.000002587 0.000011548 0.000014871 15 6 0.000004687 0.000009852 -0.000089166 16 6 0.000019800 0.000019496 -0.000065591 17 6 -0.000026248 0.000003894 -0.000026363 18 6 0.000056312 0.000004446 0.000025680 19 6 -0.000012087 -0.000005109 -0.000006159 20 6 0.000043040 0.000018843 -0.000011224 21 6 -0.000031239 0.000000123 0.000026702 22 6 -0.000033205 -0.000009675 -0.000030233 23 6 -0.000033641 -0.000016519 0.000031608 24 6 -0.000026102 -0.000003705 -0.000006244 25 6 0.000015570 -0.000044647 -0.000055557 26 6 -0.000020728 -0.000007417 0.000014254 27 6 0.000009671 -0.000015112 0.000015404 28 6 0.000042518 0.000011005 -0.000015829 29 6 -0.000005592 0.000012937 -0.000028678 30 6 -0.000004778 0.000009042 0.000013703 31 6 -0.000030584 -0.000039959 0.000015334 32 1 -0.000007185 0.000005721 -0.000011564 33 1 -0.000004828 0.000006046 -0.000004637 34 1 0.000010235 -0.000008407 -0.000002829 35 1 0.000002282 -0.000001219 -0.000008456 36 1 0.000002232 -0.000002685 -0.000003343 37 1 0.000002981 0.000000421 -0.000002797 38 1 0.000042970 -0.000033470 0.000019718 39 1 -0.000007726 0.000001826 -0.000004395 40 1 0.000002328 0.000000456 0.000000113 41 1 -0.000002326 0.000003199 0.000002003 42 1 0.000005265 -0.000021735 -0.000003346 43 1 -0.000007103 -0.000009398 0.000001355 44 1 -0.000000388 0.000003303 0.000007736 45 1 0.000005701 0.000007846 -0.000010496 46 1 -0.000002712 0.000002690 -0.000001295 47 1 -0.000007121 -0.000001650 -0.000005045 48 1 0.000000208 0.000000783 0.000008278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089166 RMS 0.000024655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078458 RMS 0.000014141 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.37D-07 DEPred=-5.03D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.32D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00364 0.00438 0.00687 0.00763 Eigenvalues --- 0.00996 0.01144 0.01274 0.01503 0.01654 Eigenvalues --- 0.01705 0.01740 0.01796 0.01962 0.02025 Eigenvalues --- 0.02073 0.02084 0.02138 0.02144 0.02170 Eigenvalues --- 0.02180 0.02181 0.02182 0.02194 0.02212 Eigenvalues --- 0.02218 0.02236 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02393 0.02508 0.02529 0.02664 Eigenvalues --- 0.02882 0.02933 0.03879 0.04858 0.04910 Eigenvalues --- 0.05388 0.05617 0.05692 0.05787 0.05862 Eigenvalues --- 0.06735 0.07774 0.08427 0.09345 0.12793 Eigenvalues --- 0.14656 0.15957 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16011 0.16028 0.16074 0.16397 0.16991 Eigenvalues --- 0.17633 0.18922 0.19652 0.21984 0.22312 Eigenvalues --- 0.22628 0.23158 0.23375 0.23635 0.24102 Eigenvalues --- 0.24289 0.24705 0.24812 0.24930 0.24999 Eigenvalues --- 0.25001 0.25143 0.25407 0.25751 0.25968 Eigenvalues --- 0.26747 0.27783 0.29043 0.29498 0.30393 Eigenvalues --- 0.31801 0.32983 0.33342 0.33917 0.34433 Eigenvalues --- 0.34444 0.34494 0.34582 0.34781 0.35047 Eigenvalues --- 0.35349 0.35403 0.35414 0.35475 0.35485 Eigenvalues --- 0.35534 0.35618 0.35837 0.35874 0.36012 Eigenvalues --- 0.36179 0.41135 0.41495 0.41679 0.42405 Eigenvalues --- 0.42947 0.43103 0.45104 0.45606 0.46331 Eigenvalues --- 0.46745 0.46861 0.47578 0.47620 0.47684 Eigenvalues --- 0.48164 0.48401 0.49075 0.49642 0.52304 Eigenvalues --- 0.53223 0.54012 0.55616 0.56969 0.60653 Eigenvalues --- 0.62979 0.65296 1.26495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.14556473D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09047 0.40297 -0.35718 -0.25182 0.02299 RFO-DIIS coefs: 0.02095 0.03058 0.00918 0.01174 0.02013 Iteration 1 RMS(Cart)= 0.00158962 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000128 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 3.30101 0.00006 0.00012 0.00011 0.00022 3.30124 R2 3.23271 -0.00003 0.00001 -0.00009 -0.00007 3.23264 R3 2.55164 0.00002 0.00004 -0.00000 0.00004 2.55168 R4 2.53097 -0.00001 -0.00008 0.00002 -0.00006 2.53091 R5 2.65428 -0.00004 -0.00009 0.00001 -0.00008 2.65420 R6 1.84554 -0.00004 0.00001 -0.00006 -0.00004 1.84550 R7 2.55035 -0.00001 -0.00007 0.00002 -0.00005 2.55030 R8 2.73669 -0.00004 -0.00004 -0.00002 -0.00005 2.73664 R9 2.53374 0.00001 0.00009 -0.00004 0.00005 2.53378 R10 2.45379 -0.00001 -0.00003 -0.00000 -0.00003 2.45377 R11 2.60093 0.00004 0.00004 0.00004 0.00008 2.60101 R12 2.49970 -0.00002 0.00000 -0.00002 -0.00001 2.49968 R13 2.50126 0.00001 -0.00008 0.00009 0.00001 2.50127 R14 2.55587 0.00006 0.00002 0.00006 0.00008 2.55595 R15 2.19709 0.00004 0.00002 0.00002 0.00003 2.19713 R16 2.94770 0.00003 0.00014 -0.00001 0.00014 2.94784 R17 2.92127 -0.00005 0.00006 -0.00013 -0.00007 2.92119 R18 2.89775 -0.00001 0.00018 -0.00018 -0.00001 2.89774 R19 2.89053 -0.00001 0.00004 -0.00007 -0.00003 2.89050 R20 2.84347 -0.00000 -0.00000 -0.00001 -0.00001 2.84346 R21 2.06801 -0.00001 -0.00007 0.00005 -0.00002 2.06799 R22 2.06559 -0.00000 0.00000 -0.00001 -0.00001 2.06558 R23 2.05972 -0.00001 -0.00004 0.00002 -0.00002 2.05970 R24 2.63665 -0.00003 0.00005 -0.00012 -0.00006 2.63658 R25 2.63844 0.00003 0.00007 0.00001 0.00008 2.63852 R26 2.06169 0.00000 0.00001 0.00000 0.00001 2.06170 R27 2.06545 -0.00000 -0.00003 0.00001 -0.00002 2.06543 R28 2.06551 0.00000 -0.00002 0.00002 -0.00000 2.06550 R29 2.61650 0.00001 -0.00005 0.00005 -0.00000 2.61650 R30 2.62902 -0.00002 -0.00003 -0.00003 -0.00005 2.62897 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59449 -0.00001 -0.00002 0.00000 -0.00002 2.59447 R33 2.77707 -0.00001 0.00005 -0.00006 -0.00001 2.77706 R34 2.62021 -0.00001 0.00005 -0.00004 0.00001 2.62021 R35 2.04741 -0.00000 0.00002 -0.00002 0.00000 2.04741 R36 2.61843 0.00002 0.00002 0.00003 0.00005 2.61848 R37 2.04869 -0.00000 0.00003 -0.00002 0.00001 2.04870 R38 2.04319 -0.00000 -0.00002 0.00001 -0.00001 2.04318 R39 2.04225 -0.00000 0.00001 -0.00002 -0.00000 2.04225 R40 2.65094 0.00001 0.00004 -0.00000 0.00004 2.65097 R41 2.65006 -0.00001 0.00012 -0.00010 0.00002 2.65009 R42 2.04369 0.00000 -0.00002 0.00002 -0.00000 2.04368 R43 2.61610 0.00002 -0.00003 0.00007 0.00004 2.61614 R44 2.05018 -0.00001 -0.00002 -0.00002 -0.00004 2.05014 R45 2.61784 0.00000 -0.00006 0.00005 -0.00001 2.61782 R46 2.04873 0.00000 -0.00004 0.00003 -0.00001 2.04872 R47 2.65019 -0.00001 0.00008 -0.00007 0.00000 2.65020 R48 2.04983 -0.00001 0.00001 -0.00003 -0.00002 2.04982 R49 2.64796 0.00001 0.00004 -0.00001 0.00003 2.64799 R50 2.05010 -0.00001 0.00002 -0.00004 -0.00002 2.05008 R51 2.69916 -0.00001 -0.00007 0.00002 -0.00005 2.69911 A1 1.56387 -0.00001 -0.00003 -0.00002 -0.00005 1.56382 A2 1.86889 0.00002 -0.00019 0.00025 0.00007 1.86896 A3 2.09782 -0.00003 0.00001 0.00002 0.00003 2.09785 A4 1.91093 0.00003 0.00007 -0.00005 0.00001 1.91095 A5 2.27371 0.00000 -0.00005 0.00003 -0.00002 2.27369 A6 1.95543 -0.00000 0.00001 -0.00001 0.00001 1.95544 A7 1.79354 -0.00001 -0.00015 0.00016 0.00000 1.79354 A8 1.79151 -0.00001 -0.00013 0.00009 -0.00004 1.79147 A9 1.87356 0.00002 -0.00016 0.00024 0.00008 1.87365 A10 1.90472 -0.00002 -0.00010 0.00012 0.00002 1.90474 A11 1.93172 -0.00001 0.00003 -0.00005 -0.00002 1.93170 A12 1.91971 -0.00000 -0.00001 -0.00008 -0.00008 1.91963 A13 1.90862 0.00000 0.00009 -0.00009 -0.00001 1.90862 A14 1.92486 0.00000 0.00013 -0.00013 0.00001 1.92487 A15 1.94169 0.00002 -0.00000 0.00006 0.00006 1.94174 A16 1.96940 0.00001 -0.00007 0.00009 0.00002 1.96942 A17 1.85546 -0.00001 -0.00004 -0.00005 -0.00009 1.85537 A18 1.92044 -0.00003 -0.00003 -0.00011 -0.00014 1.92031 A19 1.90043 0.00000 0.00011 -0.00009 0.00003 1.90045 A20 1.87290 0.00001 0.00003 0.00009 0.00013 1.87302 A21 1.94438 -0.00008 0.00001 -0.00015 -0.00014 1.94424 A22 1.89338 0.00001 0.00002 -0.00002 -0.00000 1.89338 A23 1.87739 0.00004 -0.00006 0.00014 0.00008 1.87746 A24 1.89614 0.00002 0.00001 -0.00000 0.00001 1.89615 A25 1.94592 0.00002 0.00000 0.00002 0.00002 1.94594 A26 1.90570 -0.00001 0.00002 0.00002 0.00003 1.90573 A27 2.14659 0.00004 0.00013 0.00001 0.00014 2.14673 A28 2.10660 -0.00002 -0.00007 -0.00001 -0.00008 2.10653 A29 2.02999 -0.00002 -0.00006 -0.00000 -0.00006 2.02992 A30 1.92521 0.00001 0.00004 0.00002 0.00006 1.92526 A31 1.93065 0.00001 -0.00003 0.00005 0.00002 1.93067 A32 1.92003 -0.00001 -0.00003 -0.00003 -0.00006 1.91997 A33 1.89958 -0.00000 0.00001 0.00000 0.00001 1.89959 A34 1.89647 -0.00000 0.00002 -0.00003 -0.00002 1.89645 A35 1.89116 -0.00000 -0.00000 -0.00001 -0.00001 1.89115 A36 1.98265 -0.00001 -0.00001 -0.00001 -0.00002 1.98263 A37 2.10944 -0.00000 0.00005 -0.00004 0.00001 2.10945 A38 2.19079 0.00001 -0.00005 0.00005 0.00001 2.19080 A39 2.08242 0.00000 0.00007 -0.00007 0.00000 2.08242 A40 2.04296 -0.00002 -0.00011 0.00004 -0.00006 2.04289 A41 2.15781 0.00002 0.00003 0.00003 0.00006 2.15787 A42 2.13395 0.00001 0.00004 -0.00001 0.00003 2.13398 A43 2.05658 0.00001 -0.00005 0.00007 0.00002 2.05660 A44 2.09262 -0.00001 0.00001 -0.00006 -0.00005 2.09258 A45 2.00092 -0.00001 -0.00001 -0.00002 -0.00004 2.00089 A46 2.07730 -0.00000 0.00007 -0.00006 0.00000 2.07731 A47 2.20496 0.00001 -0.00005 0.00008 0.00003 2.20499 A48 2.04863 0.00000 0.00001 -0.00001 0.00000 2.04864 A49 2.11056 -0.00000 0.00004 -0.00002 0.00002 2.11058 A50 2.12399 0.00000 -0.00005 0.00003 -0.00002 2.12397 A51 2.06647 0.00000 0.00001 0.00001 0.00002 2.06648 A52 2.12151 0.00000 0.00003 -0.00002 0.00002 2.12152 A53 2.09521 -0.00000 -0.00004 0.00000 -0.00003 2.09518 A54 1.92683 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0.00026 -0.00033 -0.00007 -3.11735 D61 1.06333 -0.00000 0.00024 -0.00037 -0.00013 1.06320 D62 -1.02541 -0.00000 0.00029 -0.00037 -0.00009 -1.02550 D63 1.92072 0.00000 -0.00039 0.00033 -0.00006 1.92066 D64 -1.24912 -0.00000 -0.00038 0.00008 -0.00030 -1.24942 D65 -2.18252 0.00001 -0.00046 0.00038 -0.00008 -2.18260 D66 0.93082 0.00001 -0.00045 0.00014 -0.00031 0.93050 D67 -0.11731 0.00000 -0.00032 0.00027 -0.00005 -0.11736 D68 2.99603 -0.00000 -0.00032 0.00003 -0.00029 2.99574 D69 -0.00163 0.00000 0.00002 0.00012 0.00014 -0.00149 D70 3.14089 0.00000 -0.00005 0.00023 0.00017 3.14106 D71 3.13589 0.00000 0.00013 -0.00013 -0.00001 3.13588 D72 -0.00478 0.00000 0.00006 -0.00003 0.00003 -0.00476 D73 3.14150 -0.00000 0.00006 -0.00018 -0.00012 3.14138 D74 0.00827 -0.00000 0.00004 -0.00014 -0.00010 0.00816 D75 0.00389 -0.00000 -0.00005 0.00007 0.00002 0.00391 D76 -3.12935 0.00000 -0.00007 0.00011 0.00004 -3.12931 D77 -3.13852 -0.00000 -0.00009 0.00010 0.00000 -3.13852 D78 0.00302 -0.00000 -0.00007 0.00010 0.00003 0.00305 D79 0.00217 -0.00000 -0.00003 -0.00001 -0.00003 0.00214 D80 -3.13948 0.00000 -0.00000 -0.00000 -0.00001 -3.13948 D81 -0.00052 -0.00000 0.00002 -0.00008 -0.00006 -0.00058 D82 -3.14083 0.00000 0.00004 -0.00002 0.00002 -3.14081 D83 3.13255 -0.00000 0.00004 -0.00011 -0.00008 3.13247 D84 -0.00776 -0.00000 0.00005 -0.00005 -0.00000 -0.00776 D85 0.00170 0.00000 0.00016 -0.00014 0.00002 0.00172 D86 -3.13517 -0.00000 -0.00012 -0.00013 -0.00025 -3.13542 D87 3.13938 0.00000 0.00012 0.00003 0.00015 3.13953 D88 0.00251 -0.00000 -0.00016 0.00004 -0.00012 0.00239 D89 -3.04712 -0.00001 -0.00129 -0.00063 -0.00192 -3.04904 D90 0.09485 -0.00001 -0.00131 -0.00069 -0.00199 0.09286 D91 0.09854 -0.00001 -0.00124 -0.00081 -0.00205 0.09649 D92 -3.04267 -0.00001 -0.00126 -0.00087 -0.00212 -3.04480 D93 -3.14150 0.00000 -0.00004 0.00002 -0.00002 -3.14152 D94 0.00155 -0.00000 -0.00001 0.00000 -0.00001 0.00154 D95 0.00015 -0.00000 -0.00006 0.00001 -0.00005 0.00010 D96 -3.13999 -0.00000 -0.00003 -0.00000 -0.00003 -3.14002 D97 3.14072 0.00000 0.00004 0.00002 0.00007 3.14079 D98 -0.00234 0.00000 0.00001 0.00004 0.00005 -0.00229 D99 -0.00213 -0.00000 0.00003 -0.00004 -0.00001 -0.00214 D100 3.13799 0.00000 -0.00000 -0.00002 -0.00002 3.13797 D101 -3.13675 -0.00000 -0.00008 -0.00008 -0.00016 -3.13691 D102 0.01191 -0.00000 -0.00017 -0.00014 -0.00032 0.01159 D103 0.00447 -0.00000 -0.00007 -0.00002 -0.00009 0.00438 D104 -3.13006 -0.00000 -0.00016 -0.00008 -0.00024 -3.13030 D105 3.13772 0.00000 0.00006 0.00006 0.00013 3.13785 D106 -0.00197 0.00000 0.00004 0.00007 0.00011 -0.00186 D107 -0.00350 0.00000 0.00005 0.00001 0.00006 -0.00345 D108 3.13999 0.00000 0.00003 0.00001 0.00004 3.14003 D109 -0.00237 0.00000 0.00004 -0.00000 0.00004 -0.00233 D110 -3.14054 0.00000 -0.00001 0.00000 -0.00001 -3.14055 D111 3.13228 0.00000 0.00014 0.00006 0.00019 3.13247 D112 -0.00590 0.00000 0.00008 0.00007 0.00015 -0.00575 D113 0.00045 0.00000 -0.00001 0.00003 0.00002 0.00047 D114 -3.13983 -0.00000 -0.00002 -0.00002 -0.00003 -3.13987 D115 3.14012 0.00000 0.00001 0.00003 0.00004 3.14015 D116 -0.00017 -0.00000 0.00001 -0.00002 -0.00002 -0.00019 D117 -0.00076 0.00000 -0.00001 0.00004 0.00004 -0.00072 D118 -3.14100 0.00000 -0.00004 0.00007 0.00003 -3.14097 D119 3.13743 0.00000 0.00005 0.00004 0.00009 3.13751 D120 -0.00281 0.00000 0.00002 0.00006 0.00008 -0.00273 D121 0.00171 -0.00000 -0.00001 -0.00006 -0.00007 0.00164 D122 -3.14124 -0.00000 0.00002 -0.00009 -0.00006 -3.14130 D123 -3.14118 -0.00000 -0.00001 -0.00001 -0.00001 -3.14120 D124 -0.00095 -0.00000 0.00002 -0.00003 -0.00001 -0.00096 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009452 0.000006 NO RMS Displacement 0.001590 0.000004 NO Predicted change in Energy=-1.879586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751786 -1.689057 2.573416 2 9 0 -3.566848 -1.121646 1.733988 3 9 0 -6.996078 -1.101723 -1.443968 4 8 0 -0.861454 0.285374 -1.250907 5 7 0 -2.134338 2.035625 0.727587 6 7 0 1.550384 -1.021681 0.234465 7 7 0 -1.832258 2.734950 -0.386416 8 7 0 -3.512839 3.734651 0.731961 9 7 0 8.650864 0.929455 -1.678493 10 6 0 -1.553680 -0.209691 -0.133557 11 6 0 -0.884583 -1.560644 0.267214 12 6 0 -1.433470 0.804254 1.027069 13 6 0 -3.028405 -0.454552 -0.475024 14 6 0 -0.802873 -2.514350 -0.925851 15 6 0 0.479425 -1.378888 0.875944 16 6 0 -3.962680 -0.894553 0.463150 17 6 0 -3.503947 -0.246418 -1.771184 18 6 0 2.651299 -0.964967 1.058620 19 6 0 -5.297008 -1.119252 0.169589 20 6 0 -4.834657 -0.458478 -2.117094 21 6 0 -3.137872 2.641967 1.378026 22 6 0 2.403709 -1.295009 2.368092 23 6 0 -5.710088 -0.891794 -1.134315 24 6 0 3.947088 -0.567145 0.490942 25 6 0 -2.688841 3.741876 -0.340592 26 6 0 5.125732 -0.595336 1.251171 27 6 0 4.015481 -0.146675 -0.845154 28 6 0 6.335951 -0.211294 0.699405 29 6 0 5.220756 0.238954 -1.408750 30 6 0 6.390153 0.209572 -0.637280 31 6 0 7.636496 0.606038 -1.211309 32 1 0 -1.526514 -2.006025 1.033452 33 1 0 -0.376312 1.035793 1.180649 34 1 0 -1.850651 0.404624 1.951317 35 1 0 -0.147406 -2.103271 -1.695053 36 1 0 -1.793951 -2.677327 -1.356908 37 1 0 -0.403640 -3.480214 -0.605843 38 1 0 -1.064332 1.238518 -1.314911 39 1 0 -2.796320 0.084472 -2.522975 40 1 0 -5.985643 -1.459450 0.933723 41 1 0 -5.191345 -0.293865 -3.127543 42 1 0 -3.550453 2.263455 2.302960 43 1 0 3.086457 -1.323664 3.205333 44 1 0 -2.709963 4.503949 -1.107649 45 1 0 5.104822 -0.926087 2.284200 46 1 0 3.105214 -0.126051 -1.433656 47 1 0 7.241616 -0.237784 1.295791 48 1 0 5.262813 0.564177 -2.442856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435898 0.000000 3 F 8.747213 4.675406 0.000000 4 O 4.596343 4.267137 6.292450 0.000000 5 N 5.060638 3.610165 6.180220 2.932244 0.000000 6 N 2.560047 5.333350 8.710083 3.119564 4.813260 7 N 5.916901 4.730565 6.519471 2.773126 1.349560 8 N 7.141049 4.958890 6.344929 4.781121 2.187915 9 N 9.345093 12.850079 15.779970 9.543682 11.105558 10 C 3.851156 2.893481 5.668562 1.404541 2.473900 11 C 2.830682 3.088477 6.363107 2.390189 3.834968 12 C 3.658296 2.959751 6.378196 2.405330 1.448165 13 C 5.010672 2.369529 4.135228 2.417677 2.906306 14 C 3.917008 4.080923 6.373363 2.819139 5.020850 15 C 1.746939 4.144242 7.832111 3.015165 4.302636 16 C 5.225959 1.350290 3.589084 3.734678 3.463914 17 C 6.250442 3.613338 3.610207 2.745225 3.650673 18 C 2.535165 6.256678 9.967624 4.385966 5.658221 19 C 6.533833 2.332553 2.343227 4.864660 4.501899 20 C 7.397537 4.108280 2.353424 4.133998 4.648063 21 C 5.942741 3.804670 6.071624 4.200821 1.340821 22 C 1.710637 6.006637 10.145203 5.124066 5.863297 23 C 7.492577 3.587962 1.339300 4.990848 4.982213 24 C 3.975593 7.636221 11.125760 5.184872 6.619227 25 C 7.058639 5.359909 6.574966 4.014402 2.088007 26 C 4.698506 8.721872 12.428132 6.548468 7.739814 27 C 4.971647 8.068102 11.069107 4.912820 6.712394 28 C 6.072775 9.998226 13.532550 7.473488 8.763289 29 C 6.288606 9.431331 12.290227 6.084435 7.866980 30 C 6.760514 10.321672 13.474473 7.277917 8.824074 31 C 8.184793 11.712155 14.733730 8.504090 10.063411 32 H 2.768142 2.331489 6.072191 3.303197 4.098529 33 H 3.261474 3.891047 7.434977 2.590551 2.072580 34 H 3.397526 2.306960 6.346058 3.353650 2.058679 35 H 4.381774 4.941102 6.926071 2.532341 5.191103 36 H 4.785907 3.888052 5.436197 3.107794 5.164582 37 H 3.827655 4.587324 7.058323 3.847773 5.932777 38 H 5.195005 4.596602 6.378009 0.976597 2.439692 39 H 6.458147 4.491121 4.495473 2.324269 3.848555 40 H 6.937886 2.570039 2.608134 5.837322 5.204862 41 H 8.352743 5.192177 2.596944 4.754497 5.443698 42 H 5.848483 3.432624 6.102149 4.875807 2.130513 43 H 2.446123 6.817047 11.105078 6.167096 6.684366 44 H 7.992951 6.360540 7.064520 4.608024 3.129227 45 H 4.428848 8.691308 12.663407 7.039962 7.974975 46 H 4.902881 7.452623 10.148307 3.992132 6.066031 47 H 6.771736 10.853392 14.524621 8.509942 9.664356 48 H 7.112624 9.912161 12.411826 6.245408 8.181364 6 7 8 9 10 6 N 0.000000 7 N 5.093136 0.000000 8 N 6.964655 2.252670 0.000000 9 N 7.608098 10.715648 12.713579 0.000000 10 C 3.229548 2.968578 4.488347 10.383506 0.000000 11 C 2.494116 4.447183 5.929913 10.045452 1.559930 12 C 3.586871 2.425811 3.605287 10.441720 1.545830 13 C 4.668010 3.407571 4.386446 11.822400 1.533418 14 C 3.018644 5.376409 7.010155 10.089569 2.550077 15 C 1.298478 4.884782 6.489005 8.867130 2.553357 16 C 5.519268 4.293454 4.658770 12.923433 2.574563 17 C 5.492715 3.687910 4.702630 12.211907 2.546902 18 C 1.376395 5.989974 7.758203 6.861151 4.435491 19 C 6.848394 5.212341 5.201912 14.218148 3.864156 20 C 6.827575 4.712497 5.238954 13.563849 3.842021 21 C 6.058860 2.196936 1.323615 12.298345 3.595345 22 C 2.314138 6.463072 7.935990 7.768528 4.805943 23 C 7.389511 5.361920 5.451135 14.486201 4.329261 24 C 2.452871 6.713749 8.614758 5.391824 5.547632 25 C 6.402593 1.322776 1.352551 11.759617 4.116593 26 C 3.741467 7.885818 9.676946 4.830577 6.832330 27 C 2.829827 6.535308 8.615544 4.831074 5.614793 28 C 4.875915 8.750942 10.609911 3.509206 7.933480 29 C 4.214378 7.551170 9.647706 3.509301 6.907994 30 C 5.069447 8.605144 10.600484 2.590978 7.970822 31 C 6.463784 9.740124 11.741899 1.162670 9.289042 32 H 3.327854 4.958462 6.082084 10.933924 2.142304 33 H 2.973318 2.731777 4.162086 9.469736 2.159760 34 H 4.068042 3.300872 3.916475 11.123524 2.193690 35 H 2.788434 5.287687 7.162253 9.306301 2.828696 36 H 4.056871 5.498733 6.959268 11.054702 2.764696 37 H 3.250955 6.381016 7.969386 10.128168 3.498852 38 H 3.787586 1.921229 4.051611 9.726908 1.931934 39 H 5.265063 3.538266 4.942854 11.509351 2.709244 40 H 7.581048 6.048666 5.756227 15.058481 4.726867 41 H 7.568601 5.288758 5.825984 13.971507 4.712074 42 H 6.410095 3.226026 2.152642 12.903629 4.005018 43 H 3.358090 7.318932 8.674954 7.738922 5.824087 44 H 7.105239 2.102357 2.149557 11.923559 4.950177 45 H 4.104216 8.286040 9.919476 5.632085 7.120002 46 H 2.449955 5.801781 7.962006 5.650510 4.837618 47 H 5.842177 9.695471 11.478521 3.492104 8.910727 48 H 4.844082 7.699431 9.856137 3.492358 7.238530 11 12 13 14 15 11 C 0.000000 12 C 2.543894 0.000000 13 C 2.523951 2.526796 0.000000 14 C 1.529587 3.901882 3.065780 0.000000 15 C 1.504695 2.906564 3.870967 2.485966 0.000000 16 C 3.155431 3.098524 1.395220 3.812800 4.487458 17 C 3.569779 3.636071 1.396242 3.626831 4.914980 18 C 3.672004 4.451570 5.905220 4.274344 2.218498 19 C 4.435521 4.400236 2.450287 4.831515 5.825249 20 C 4.743710 4.800868 2.441097 4.679846 6.168055 21 C 4.896239 2.530879 3.610292 6.111275 5.431777 22 C 3.911152 4.574843 6.188500 4.755946 2.436474 23 C 5.069235 5.083072 2.795937 5.172708 6.525985 24 C 4.937827 5.578402 7.042959 5.325508 3.582155 25 C 5.633959 3.475066 4.212290 6.560470 6.143297 26 C 6.166350 6.710604 8.336037 6.600787 4.726829 27 C 5.219895 5.839568 7.060321 5.369258 4.121192 28 C 7.358236 7.842359 9.440848 7.675176 5.974390 29 C 6.581988 7.108551 8.330754 6.640631 5.506129 30 C 7.541456 8.020772 9.443338 7.696924 6.304740 31 C 8.915679 9.344191 10.742769 9.002292 7.714935 32 H 1.094331 2.811826 2.634055 2.149633 2.107582 33 H 2.798961 1.093060 3.463521 4.150037 2.579887 34 H 2.762565 1.089944 2.830621 4.230407 3.125156 35 H 2.165263 4.185404 3.536510 1.091006 2.743660 36 H 2.170646 4.234938 2.691157 1.092981 3.440903 37 H 2.162935 4.699321 4.007635 1.093017 2.718652 38 H 3.220363 2.410337 2.725708 3.782030 3.746178 39 H 3.761157 3.870176 2.130379 3.643969 4.942123 40 H 5.145414 5.084815 3.426316 5.606419 6.465828 41 H 5.628260 5.708616 3.426367 5.388571 7.025869 42 H 5.086733 2.870328 3.921389 6.387632 5.616312 43 H 4.945489 5.450009 7.189709 5.797526 3.496529 44 H 6.480860 4.458049 5.008828 7.275065 6.979586 45 H 6.351682 6.879224 8.601456 6.908536 4.856183 46 H 4.568314 5.245978 6.216766 4.608143 3.714649 47 H 8.297171 8.741577 10.423824 8.650564 6.870634 48 H 7.046263 7.545742 8.582219 6.969303 6.137649 16 17 18 19 20 16 C 0.000000 17 C 2.371237 0.000000 18 C 6.641103 6.812573 0.000000 19 C 1.384594 2.782716 7.999360 0.000000 20 C 2.758290 1.391191 8.147468 2.424729 0.000000 21 C 3.744901 4.288859 6.828359 4.502106 4.970684 22 C 6.657332 7.289276 1.372933 8.010327 8.556320 23 C 2.367559 2.385198 8.644484 1.386556 1.385639 24 C 7.916590 7.793459 1.469554 9.266143 9.161480 25 C 4.874950 4.314799 7.254603 5.540161 5.040185 26 C 9.127416 9.150285 2.509287 10.491797 10.515383 27 C 8.119239 7.576891 2.480918 9.417965 8.946508 28 C 10.323974 10.145374 3.778057 11.680360 11.522858 29 C 9.440568 8.745706 3.760246 10.721904 10.104429 30 C 10.469536 9.969296 4.270205 11.790103 11.341627 31 C 11.815095 11.187028 5.698493 13.120939 12.549235 32 H 2.737794 3.856480 4.305642 3.968532 4.823345 33 H 4.135586 4.487704 3.631027 5.466233 5.743239 34 H 2.891914 4.124834 4.789597 4.168228 5.118711 35 H 4.546994 3.836673 4.087933 5.564493 4.985358 36 H 3.345786 3.000838 5.341086 4.126645 3.840192 37 H 4.527158 4.628970 4.292966 5.488214 5.572135 38 H 4.013965 2.892221 4.928987 5.067383 4.211727 39 H 3.351988 1.084165 6.603461 3.866819 2.148104 40 H 2.152424 3.866107 8.651986 1.083445 3.410894 41 H 3.842333 2.165473 8.915235 3.400516 1.084127 42 H 3.678022 4.785424 7.101606 4.363993 5.347427 43 H 7.575885 8.328241 2.219550 8.918520 9.582318 44 H 5.760254 4.861757 7.958951 6.320168 5.491720 45 H 9.248611 9.540387 2.742870 10.616353 10.880409 46 H 7.358233 6.618868 2.668568 8.611282 7.976161 47 H 11.254372 11.174683 4.653607 12.619921 12.551210 48 H 9.781742 8.829739 4.628026 11.007662 10.154352 21 22 23 24 25 21 C 0.000000 22 C 6.869434 0.000000 23 C 5.041391 8.846645 0.000000 24 C 7.828280 2.536828 9.798362 0.000000 25 C 2.089276 7.657757 5.588276 7.955795 0.000000 26 C 8.876000 3.024312 11.099253 1.402834 9.078142 27 C 7.993092 3.773782 9.758356 1.402365 7.766811 28 C 9.917406 4.406981 12.203797 2.424201 9.907371 29 C 9.132757 4.955131 10.992600 2.425047 8.716258 30 C 10.037991 5.214188 12.160422 2.800846 9.746452 31 C 11.266617 6.618773 13.430589 4.229155 10.826089 32 H 4.931434 4.211111 4.841799 5.685509 6.023070 33 H 3.200776 3.817221 6.125668 4.662284 3.871027 34 H 2.644108 4.600221 5.108530 6.057294 4.134327 35 H 6.395622 4.865246 5.720624 4.889083 6.516072 36 H 6.130325 5.779859 4.309734 6.389597 6.560480 37 H 6.992343 4.636875 5.927697 5.349555 7.579650 38 H 3.677111 5.657789 5.114088 5.624576 3.139288 39 H 4.677098 7.270887 3.372168 7.414975 4.260393 40 H 5.012866 8.512677 2.162162 9.982555 6.288607 41 H 5.756389 9.428104 2.144661 9.832552 5.506072 42 H 1.081202 6.936782 5.141447 8.216375 3.149043 43 H 7.603128 1.080712 9.818261 2.946341 8.460930 44 H 3.135069 8.476929 6.173775 8.519849 1.081470 45 H 9.027412 2.727482 11.342385 2.164477 9.456247 46 H 7.385364 4.038794 8.853559 2.146484 7.051718 47 H 10.771885 5.066843 13.193930 3.407371 10.822635 48 H 9.459802 5.897141 11.146151 3.408547 8.817374 26 27 28 29 30 26 C 0.000000 27 C 2.414235 0.000000 28 C 1.384400 2.788264 0.000000 29 C 2.789309 1.385292 2.427076 0.000000 30 C 2.410993 2.410225 1.402424 1.401256 0.000000 31 C 3.716321 3.716503 2.451587 2.451435 1.428309 32 H 6.803662 6.140037 8.071617 7.518639 8.388911 33 H 5.739167 4.978951 6.844070 6.218288 7.054966 34 H 7.082376 6.521939 8.304642 7.830855 8.640007 35 H 6.225759 4.677630 7.165676 5.863885 7.014827 36 H 7.682368 6.357327 8.740998 7.596940 8.708134 37 H 6.507301 5.540613 7.603393 6.790486 7.731179 38 H 6.947279 5.286202 7.805358 6.364767 7.555611 39 H 8.801433 7.019199 9.688632 8.095608 9.378847 40 H 11.149444 10.242571 12.386866 11.573898 12.586262 41 H 11.211873 9.486655 12.146230 10.566456 11.856895 42 H 9.195386 8.541821 10.316818 9.737017 10.567833 43 H 2.916822 4.319124 4.251617 5.318530 5.294421 44 H 9.641829 8.181003 10.359900 9.009836 10.073482 45 H 1.084888 3.403969 2.130301 3.874098 3.387749 46 H 3.392789 1.084134 3.872322 2.146943 3.396716 47 H 2.146346 3.872969 1.084716 3.409647 2.159139 48 H 3.874158 2.147975 3.409807 1.084857 2.157949 31 32 33 34 35 31 C 0.000000 32 H 9.788901 0.000000 33 H 8.373246 3.255348 0.000000 34 H 10.002436 2.599763 1.779320 0.000000 35 H 8.256118 3.058780 4.263306 4.742003 0.000000 36 H 9.986742 2.497197 4.715523 4.521724 1.776230 37 H 9.039239 2.474140 4.856606 4.870818 1.774263 38 H 8.724401 4.031809 2.596592 3.461492 3.486089 39 H 10.527875 4.316336 4.525293 4.584329 3.533896 40 H 13.943818 4.493609 6.144249 4.648486 6.435058 41 H 13.001358 5.803134 6.596443 6.119064 5.546829 42 H 11.842506 4.892488 3.583561 2.543272 6.828845 43 H 6.628222 5.144141 4.653724 5.379086 5.922789 44 H 11.056838 6.954469 4.765537 5.186536 7.111055 45 H 4.579887 6.834124 5.925338 7.089444 6.693737 46 H 4.595423 5.574390 4.506162 6.024969 3.815398 47 H 2.674606 8.948497 7.724512 9.138475 8.186747 48 H 2.674478 8.048952 6.719519 8.362750 6.078236 36 37 38 39 40 36 H 0.000000 37 H 1.772482 0.000000 38 H 3.983460 4.817233 0.000000 39 H 3.161011 4.701841 2.406454 0.000000 40 H 4.929553 6.132904 6.046047 4.950175 0.000000 41 H 4.512021 6.279644 4.760890 2.498957 4.299230 42 H 6.394628 7.166122 4.507803 5.348488 4.654566 43 H 6.816512 5.599691 6.650296 8.330872 9.353162 44 H 7.243752 8.325732 3.662526 4.641377 7.103478 45 H 7.994847 6.724512 7.463081 9.303667 11.185109 46 H 5.524194 4.924199 4.388766 6.004918 9.488209 47 H 9.727778 8.519360 8.830856 10.744626 13.288489 48 H 7.841209 7.200029 6.462179 8.073795 11.917387 41 42 43 44 45 41 H 0.000000 42 H 6.222763 0.000000 43 H 10.473195 7.598044 0.000000 44 H 5.766823 4.166352 9.282315 0.000000 45 H 11.648937 9.224279 2.253963 10.102515 0.000000 46 H 8.469375 7.998121 4.791121 7.440395 4.296620 47 H 13.196498 11.123818 4.700088 11.282486 2.452876 48 H 10.511635 10.153028 6.340545 8.992761 4.958922 46 47 48 46 H 0.000000 47 H 4.957034 0.000000 48 H 2.479947 4.305378 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758436 0.0624318 0.0596293 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7131619258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000023 -0.000018 -0.000119 Rot= 1.000000 -0.000033 -0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2796 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1419 425. Error on total polarization charges = 0.01056 SCF Done: E(RPBE1PBE) = -1793.75106956 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 0.000015300 -0.000001223 0.000016708 2 9 0.000002076 -0.000004924 0.000008455 3 9 -0.000008314 0.000002297 -0.000003661 4 8 -0.000047460 0.000012661 0.000005554 5 7 -0.000012094 0.000010367 0.000005441 6 7 -0.000024592 0.000010363 0.000013699 7 7 -0.000006516 0.000001488 0.000003690 8 7 -0.000017689 -0.000017226 0.000000632 9 7 0.000002927 -0.000017862 0.000001160 10 6 0.000009696 0.000004629 -0.000013627 11 6 0.000004552 0.000017530 0.000004442 12 6 -0.000006306 -0.000010889 -0.000013184 13 6 0.000004819 -0.000009320 0.000035469 14 6 -0.000000611 0.000005912 0.000009187 15 6 0.000004783 -0.000005102 -0.000045722 16 6 0.000024838 0.000008656 -0.000028446 17 6 -0.000006922 0.000005225 -0.000008685 18 6 0.000033532 0.000005937 0.000010708 19 6 -0.000029660 -0.000000937 -0.000022368 20 6 0.000012825 0.000005908 -0.000005105 21 6 0.000010573 -0.000000170 0.000020590 22 6 -0.000014087 -0.000013703 -0.000017248 23 6 0.000005742 -0.000007788 0.000031435 24 6 -0.000011677 -0.000008231 -0.000007746 25 6 0.000037848 0.000003269 -0.000008189 26 6 -0.000014398 0.000006111 -0.000007576 27 6 0.000004002 -0.000011777 0.000023470 28 6 0.000004685 0.000001880 -0.000021662 29 6 0.000005563 0.000003254 -0.000008026 30 6 0.000001013 -0.000020156 0.000015238 31 6 -0.000000839 0.000043264 -0.000011584 32 1 -0.000008155 -0.000002141 -0.000000430 33 1 0.000001546 0.000004262 -0.000000148 34 1 0.000007123 -0.000005083 0.000003232 35 1 -0.000000622 0.000001127 -0.000003733 36 1 -0.000002741 -0.000003794 -0.000006790 37 1 0.000004788 -0.000003084 -0.000006863 38 1 0.000020140 -0.000011588 0.000014034 39 1 -0.000003182 0.000005110 0.000001396 40 1 0.000005326 0.000000036 0.000001429 41 1 0.000000422 0.000004010 0.000004188 42 1 0.000000372 -0.000009175 0.000006200 43 1 -0.000002245 -0.000007793 -0.000000974 44 1 -0.000003783 0.000003432 0.000007096 45 1 0.000002749 0.000002015 0.000002136 46 1 -0.000004531 0.000003753 -0.000003636 47 1 -0.000002102 -0.000002091 -0.000003609 48 1 0.000001286 0.000001562 0.000003425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047460 RMS 0.000013003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033390 RMS 0.000007126 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.88D-07 DEPred=-1.88D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.35D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00361 0.00447 0.00685 0.00719 Eigenvalues --- 0.00941 0.01016 0.01282 0.01502 0.01649 Eigenvalues --- 0.01704 0.01784 0.01840 0.01980 0.02052 Eigenvalues --- 0.02066 0.02103 0.02141 0.02144 0.02170 Eigenvalues --- 0.02179 0.02181 0.02183 0.02194 0.02212 Eigenvalues --- 0.02216 0.02238 0.02246 0.02270 0.02277 Eigenvalues --- 0.02283 0.02396 0.02508 0.02524 0.02658 Eigenvalues --- 0.02891 0.03863 0.04033 0.04905 0.04937 Eigenvalues --- 0.05389 0.05620 0.05695 0.05818 0.05884 Eigenvalues --- 0.06784 0.07921 0.08743 0.09367 0.12779 Eigenvalues --- 0.14635 0.15831 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16016 0.16063 0.16122 0.16317 0.16866 Eigenvalues --- 0.17753 0.18933 0.19579 0.21998 0.22265 Eigenvalues --- 0.22615 0.22937 0.23509 0.23689 0.24073 Eigenvalues --- 0.24272 0.24748 0.24895 0.24934 0.24990 Eigenvalues --- 0.25020 0.25179 0.25350 0.25798 0.26006 Eigenvalues --- 0.27385 0.27875 0.28991 0.29431 0.30298 Eigenvalues --- 0.31912 0.33052 0.33391 0.33979 0.34437 Eigenvalues --- 0.34454 0.34494 0.34649 0.34798 0.35048 Eigenvalues --- 0.35380 0.35402 0.35409 0.35478 0.35486 Eigenvalues --- 0.35548 0.35626 0.35834 0.35884 0.36018 Eigenvalues --- 0.36401 0.41301 0.41687 0.41803 0.42415 Eigenvalues --- 0.42873 0.43028 0.44886 0.45430 0.46394 Eigenvalues --- 0.46769 0.46864 0.47450 0.47623 0.47710 Eigenvalues --- 0.48168 0.48265 0.48899 0.50612 0.52374 Eigenvalues --- 0.53269 0.53433 0.55696 0.57069 0.60931 Eigenvalues --- 0.63025 0.65674 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.76132015D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55511 -0.07323 -0.46328 -0.14786 -0.00483 RFO-DIIS coefs: 0.06855 0.04710 0.02438 -0.00662 0.00070 Iteration 1 RMS(Cart)= 0.00165399 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30124 0.00002 0.00018 0.00003 0.00021 3.30145 R2 3.23264 -0.00001 -0.00022 0.00016 -0.00007 3.23257 R3 2.55168 0.00001 -0.00007 0.00012 0.00005 2.55172 R4 2.53091 0.00001 0.00007 -0.00011 -0.00005 2.53087 R5 2.65420 -0.00003 0.00002 -0.00013 -0.00011 2.65409 R6 1.84550 -0.00002 -0.00002 -0.00002 -0.00004 1.84546 R7 2.55030 0.00000 -0.00013 0.00009 -0.00004 2.55026 R8 2.73664 -0.00001 0.00005 -0.00008 -0.00003 2.73660 R9 2.53378 -0.00001 0.00003 0.00000 0.00003 2.53382 R10 2.45377 -0.00002 0.00011 -0.00015 -0.00004 2.45373 R11 2.60101 0.00002 0.00014 -0.00006 0.00008 2.60109 R12 2.49968 -0.00002 -0.00001 -0.00002 -0.00003 2.49966 R13 2.50127 0.00000 0.00010 -0.00010 -0.00000 2.50127 R14 2.55595 0.00002 0.00013 -0.00006 0.00008 2.55603 R15 2.19713 -0.00000 0.00009 -0.00007 0.00002 2.19715 R16 2.94784 -0.00001 0.00000 0.00011 0.00011 2.94795 R17 2.92119 -0.00002 0.00004 -0.00009 -0.00005 2.92114 R18 2.89774 -0.00001 0.00009 -0.00009 0.00000 2.89774 R19 2.89050 0.00000 -0.00002 0.00001 -0.00002 2.89049 R20 2.84346 -0.00000 -0.00002 0.00001 -0.00001 2.84345 R21 2.06799 0.00001 -0.00010 0.00008 -0.00002 2.06797 R22 2.06558 0.00000 -0.00001 0.00001 0.00000 2.06558 R23 2.05970 0.00000 -0.00008 0.00006 -0.00002 2.05967 R24 2.63658 -0.00002 -0.00000 -0.00006 -0.00006 2.63652 R25 2.63852 0.00001 0.00014 -0.00006 0.00007 2.63859 R26 2.06170 0.00000 0.00006 -0.00005 0.00001 2.06171 R27 2.06543 0.00000 -0.00006 0.00005 -0.00001 2.06543 R28 2.06550 0.00000 -0.00002 0.00002 0.00000 2.06550 R29 2.61650 0.00002 0.00000 0.00001 0.00001 2.61652 R30 2.62897 -0.00001 -0.00005 -0.00000 -0.00005 2.62892 R31 2.04877 -0.00000 -0.00001 0.00001 -0.00000 2.04877 R32 2.59447 -0.00001 0.00000 -0.00003 -0.00003 2.59444 R33 2.77706 -0.00001 -0.00001 -0.00001 -0.00002 2.77704 R34 2.62021 -0.00002 0.00000 -0.00001 -0.00001 2.62020 R35 2.04741 -0.00000 0.00002 -0.00002 -0.00000 2.04741 R36 2.61848 0.00001 0.00006 -0.00001 0.00005 2.61853 R37 2.04870 -0.00000 0.00002 -0.00002 0.00001 2.04871 R38 2.04318 0.00000 -0.00006 0.00006 -0.00000 2.04317 R39 2.04225 -0.00000 0.00001 -0.00001 -0.00000 2.04225 R40 2.65097 -0.00001 0.00013 -0.00011 0.00002 2.65099 R41 2.65009 -0.00002 0.00010 -0.00008 0.00002 2.65010 R42 2.04368 0.00000 -0.00003 0.00002 -0.00000 2.04368 R43 2.61614 0.00001 0.00005 -0.00002 0.00003 2.61617 R44 2.05014 0.00000 -0.00010 0.00008 -0.00002 2.05012 R45 2.61782 0.00001 -0.00003 0.00002 -0.00001 2.61781 R46 2.04872 0.00000 -0.00004 0.00004 -0.00001 2.04871 R47 2.65020 -0.00001 0.00007 -0.00007 -0.00000 2.65019 R48 2.04982 -0.00000 -0.00003 0.00002 -0.00001 2.04980 R49 2.64799 -0.00001 0.00009 -0.00007 0.00002 2.64801 R50 2.05008 -0.00000 -0.00003 0.00001 -0.00001 2.05007 R51 2.69911 0.00001 -0.00015 0.00012 -0.00003 2.69909 A1 1.56382 0.00000 -0.00004 0.00000 -0.00004 1.56379 A2 1.86896 0.00000 -0.00011 0.00013 0.00002 1.86898 A3 2.09785 -0.00002 0.00009 -0.00007 0.00002 2.09786 A4 1.91095 0.00001 0.00005 -0.00002 0.00003 1.91098 A5 2.27369 0.00001 -0.00011 0.00009 -0.00002 2.27367 A6 1.95544 0.00001 -0.00014 0.00017 0.00003 1.95547 A7 1.79354 0.00000 -0.00016 0.00016 -0.00000 1.79354 A8 1.79147 0.00001 -0.00036 0.00035 -0.00001 1.79146 A9 1.87365 0.00001 -0.00015 0.00020 0.00005 1.87369 A10 1.90474 -0.00000 0.00018 -0.00017 0.00001 1.90475 A11 1.93170 -0.00001 -0.00000 -0.00001 -0.00001 1.93168 A12 1.91963 -0.00001 -0.00032 0.00025 -0.00007 1.91956 A13 1.90862 -0.00000 0.00017 -0.00017 -0.00000 1.90861 A14 1.92487 0.00001 0.00011 -0.00008 0.00003 1.92490 A15 1.94174 0.00001 0.00022 -0.00016 0.00006 1.94180 A16 1.96942 -0.00000 -0.00009 0.00010 0.00001 1.96943 A17 1.85537 -0.00000 -0.00013 0.00006 -0.00008 1.85529 A18 1.92031 -0.00000 -0.00017 0.00007 -0.00010 1.92021 A19 1.90045 -0.00000 0.00000 0.00002 0.00002 1.90047 A20 1.87302 0.00000 0.00018 -0.00009 0.00008 1.87311 A21 1.94424 -0.00001 0.00002 -0.00009 -0.00006 1.94418 A22 1.89338 -0.00000 -0.00001 -0.00003 -0.00003 1.89334 A23 1.87746 0.00001 -0.00007 0.00012 0.00006 1.87752 A24 1.89615 0.00001 0.00015 -0.00011 0.00004 1.89619 A25 1.94594 0.00000 0.00000 -0.00002 -0.00001 1.94593 A26 1.90573 -0.00000 -0.00011 0.00013 0.00002 1.90575 A27 2.14673 0.00001 0.00018 -0.00004 0.00014 2.14687 A28 2.10653 -0.00001 -0.00008 -0.00000 -0.00008 2.10645 A29 2.02992 -0.00000 -0.00011 0.00004 -0.00007 2.02986 A30 1.92526 -0.00000 0.00034 -0.00031 0.00004 1.92530 A31 1.93067 0.00001 -0.00001 0.00005 0.00004 1.93070 A32 1.91997 0.00000 -0.00015 0.00012 -0.00003 1.91994 A33 1.89959 -0.00000 -0.00005 0.00005 0.00000 1.89959 A34 1.89645 -0.00000 -0.00007 0.00005 -0.00003 1.89642 A35 1.89115 -0.00000 -0.00007 0.00006 -0.00001 1.89114 A36 1.98263 -0.00001 0.00005 -0.00008 -0.00004 1.98259 A37 2.10945 -0.00001 -0.00008 0.00008 -0.00000 2.10945 A38 2.19080 0.00002 0.00003 0.00001 0.00004 2.19083 A39 2.08242 -0.00000 0.00005 -0.00004 0.00001 2.08243 A40 2.04289 -0.00000 -0.00013 0.00006 -0.00007 2.04282 A41 2.15787 0.00001 0.00008 -0.00002 0.00006 2.15793 A42 2.13398 0.00000 0.00007 -0.00005 0.00002 2.13400 A43 2.05660 0.00000 0.00018 -0.00017 0.00001 2.05661 A44 2.09258 -0.00000 -0.00025 0.00021 -0.00003 2.09254 A45 2.00089 -0.00001 0.00000 -0.00006 -0.00005 2.00084 A46 2.07731 -0.00001 0.00012 -0.00012 0.00000 2.07731 A47 2.20499 0.00001 -0.00012 0.00017 0.00005 2.20504 A48 2.04864 -0.00000 -0.00003 0.00003 0.00000 2.04864 A49 2.11058 -0.00000 0.00000 -0.00000 0.00000 2.11058 A50 2.12397 0.00001 0.00003 -0.00003 -0.00000 2.12397 A51 2.06648 0.00000 -0.00004 0.00006 0.00002 2.06651 A52 2.12152 -0.00000 -0.00002 0.00003 0.00001 2.12153 A53 2.09518 -0.00000 0.00006 -0.00010 -0.00003 2.09514 A54 1.92684 -0.00001 0.00016 -0.00018 -0.00002 1.92682 A55 2.14395 0.00000 -0.00023 0.00013 -0.00010 2.14384 A56 2.21238 0.00001 0.00007 0.00005 0.00013 2.21250 A57 1.92197 0.00001 0.00013 -0.00004 0.00009 1.92206 A58 2.10712 -0.00001 -0.00021 0.00011 -0.00010 2.10702 A59 2.25409 0.00000 0.00008 -0.00007 0.00001 2.25410 A60 2.06891 0.00001 0.00004 0.00001 0.00005 2.06896 A61 2.08481 -0.00000 -0.00006 0.00006 -0.00000 2.08480 A62 2.12947 -0.00000 0.00002 -0.00007 -0.00005 2.12942 A63 2.12476 0.00001 -0.00009 0.00012 0.00003 2.12479 A64 2.08542 -0.00000 0.00009 -0.00010 -0.00001 2.08541 A65 2.07301 -0.00001 0.00000 -0.00002 -0.00002 2.07299 A66 2.00194 -0.00001 0.00031 -0.00030 0.00000 2.00195 A67 2.12290 0.00001 -0.00019 0.00019 0.00000 2.12291 A68 2.15833 0.00000 -0.00012 0.00012 -0.00001 2.15832 A69 2.10937 0.00000 -0.00001 0.00001 0.00000 2.10937 A70 2.10128 0.00000 0.00012 -0.00006 0.00006 2.10134 A71 2.07251 -0.00000 -0.00011 0.00005 -0.00006 2.07245 A72 2.11007 0.00001 0.00009 -0.00006 0.00004 2.11011 A73 2.07366 -0.00000 0.00009 -0.00013 -0.00004 2.07362 A74 2.09945 -0.00000 -0.00018 0.00018 0.00000 2.09945 A75 2.09083 0.00000 -0.00012 0.00011 -0.00001 2.09082 A76 2.09899 -0.00000 -0.00007 0.00007 -0.00001 2.09899 A77 2.09335 -0.00000 0.00020 -0.00018 0.00002 2.09337 A78 2.09008 0.00000 -0.00018 0.00015 -0.00004 2.09005 A79 2.10017 0.00000 0.00000 0.00002 0.00002 2.10019 A80 2.09293 -0.00000 0.00018 -0.00017 0.00001 2.09294 A81 2.09300 -0.00001 0.00022 -0.00019 0.00003 2.09303 A82 2.09449 0.00001 -0.00012 0.00008 -0.00004 2.09445 A83 2.09570 -0.00000 -0.00010 0.00010 0.00000 2.09570 A84 3.14171 -0.00002 0.00092 -0.00083 0.00009 3.14180 A85 3.14084 0.00003 -0.00018 0.00126 0.00107 3.14192 D1 0.00676 -0.00000 0.00006 -0.00012 -0.00005 0.00671 D2 3.12305 -0.00000 -0.00027 0.00024 -0.00003 3.12302 D3 -0.00451 0.00000 -0.00008 0.00014 0.00005 -0.00446 D4 3.13306 0.00000 0.00014 0.00014 0.00028 3.13334 D5 -2.81302 0.00001 0.00013 0.00040 0.00053 -2.81249 D6 -0.73307 0.00001 -0.00024 0.00072 0.00048 -0.73259 D7 1.38834 0.00001 0.00002 0.00050 0.00052 1.38886 D8 3.10540 0.00000 0.00079 -0.00027 0.00052 3.10592 D9 0.00008 0.00000 -0.00001 -0.00019 -0.00019 -0.00012 D10 -0.98341 -0.00000 0.00023 -0.00003 0.00020 -0.98321 D11 1.10286 -0.00000 0.00042 -0.00024 0.00019 1.10305 D12 -3.12093 -0.00000 0.00025 -0.00003 0.00022 -3.12071 D13 2.11337 -0.00000 0.00122 -0.00014 0.00108 2.11446 D14 -2.08354 -0.00000 0.00141 -0.00035 0.00107 -2.08247 D15 -0.02415 -0.00000 0.00124 -0.00014 0.00110 -0.02305 D16 -0.00533 0.00001 0.00002 0.00027 0.00029 -0.00504 D17 -3.13940 -0.00000 -0.00003 -0.00009 -0.00012 -3.13952 D18 -3.10584 0.00001 -0.00089 0.00037 -0.00052 -3.10636 D19 0.04327 -0.00000 -0.00094 0.00001 -0.00093 0.04235 D20 -0.00696 0.00000 -0.00002 0.00006 0.00004 -0.00692 D21 -3.12187 0.00000 0.00033 -0.00032 0.00002 -3.12185 D22 0.00342 -0.00000 -0.00005 0.00005 0.00000 0.00342 D23 -3.13469 -0.00000 -0.00006 -0.00009 -0.00015 -3.13483 D24 0.00525 -0.00001 -0.00001 0.00005 0.00004 0.00529 D25 -3.14126 0.00000 0.00007 0.00006 0.00013 -3.14113 D26 0.00792 -0.00001 -0.00003 -0.00021 -0.00024 0.00767 D27 -3.14156 -0.00000 0.00002 0.00016 0.00018 -3.14138 D28 -0.00834 0.00001 0.00003 0.00010 0.00013 -0.00821 D29 3.13829 0.00000 -0.00006 0.00009 0.00003 3.13832 D30 -0.92528 0.00000 -0.00030 0.00015 -0.00016 -0.92544 D31 1.24293 0.00000 -0.00043 0.00020 -0.00023 1.24270 D32 -2.99180 0.00000 -0.00034 0.00017 -0.00017 -2.99197 D33 -2.99565 0.00001 -0.00025 0.00010 -0.00016 -2.99580 D34 -0.82744 0.00000 -0.00038 0.00015 -0.00023 -0.82767 D35 1.22102 0.00000 -0.00030 0.00012 -0.00017 1.22084 D36 1.17129 0.00000 -0.00030 0.00015 -0.00015 1.17114 D37 -2.94369 0.00000 -0.00042 0.00020 -0.00022 -2.94391 D38 -0.89524 -0.00000 -0.00034 0.00018 -0.00016 -0.89540 D39 1.16742 -0.00001 0.00008 -0.00025 -0.00018 1.16725 D40 -0.91720 -0.00000 -0.00003 -0.00009 -0.00012 -0.91732 D41 -3.01817 -0.00000 0.00001 -0.00017 -0.00015 -3.01832 D42 -3.06461 -0.00000 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0.00000 -0.00014 -0.00003 -0.00017 -3.11752 D61 1.06320 -0.00000 -0.00030 0.00008 -0.00022 1.06298 D62 -1.02550 -0.00000 -0.00011 -0.00010 -0.00020 -1.02570 D63 1.92066 -0.00000 -0.00023 0.00006 -0.00016 1.92050 D64 -1.24942 -0.00000 -0.00060 0.00046 -0.00014 -1.24956 D65 -2.18260 0.00000 -0.00014 -0.00001 -0.00015 -2.18275 D66 0.93050 0.00001 -0.00051 0.00039 -0.00013 0.93038 D67 -0.11736 0.00000 -0.00012 -0.00000 -0.00013 -0.11749 D68 2.99574 0.00000 -0.00050 0.00040 -0.00010 2.99564 D69 -0.00149 0.00000 0.00008 0.00004 0.00012 -0.00138 D70 3.14106 0.00000 0.00013 -0.00003 0.00011 3.14116 D71 3.13588 -0.00000 0.00000 0.00004 0.00004 3.13592 D72 -0.00476 0.00000 0.00006 -0.00003 0.00003 -0.00472 D73 3.14138 -0.00000 -0.00001 -0.00008 -0.00009 3.14130 D74 0.00816 -0.00000 -0.00001 -0.00008 -0.00009 0.00807 D75 0.00391 -0.00000 0.00007 -0.00008 -0.00002 0.00389 D76 -3.12931 -0.00000 0.00006 -0.00008 -0.00002 -3.12933 D77 -3.13852 0.00000 -0.00005 0.00003 -0.00002 -3.13854 D78 0.00305 0.00000 -0.00000 0.00001 0.00000 0.00305 D79 0.00214 0.00000 -0.00010 0.00009 -0.00001 0.00213 D80 -3.13948 0.00000 -0.00005 0.00007 0.00001 -3.13947 D81 -0.00058 0.00000 -0.00014 0.00013 -0.00002 -0.00060 D82 -3.14081 -0.00000 0.00006 -0.00005 0.00001 -3.14080 D83 3.13247 0.00000 -0.00014 0.00012 -0.00001 3.13246 D84 -0.00776 0.00000 0.00006 -0.00005 0.00001 -0.00774 D85 0.00172 -0.00000 0.00009 -0.00013 -0.00004 0.00168 D86 -3.13542 -0.00000 -0.00016 -0.00014 -0.00029 -3.13572 D87 3.13953 -0.00000 0.00011 0.00001 0.00012 3.13964 D88 0.00239 -0.00000 -0.00014 0.00001 -0.00014 0.00225 D89 -3.04904 -0.00001 -0.00212 -0.00043 -0.00255 -3.05159 D90 0.09286 -0.00001 -0.00230 -0.00027 -0.00257 0.09029 D91 0.09649 -0.00001 -0.00214 -0.00058 -0.00271 0.09377 D92 -3.04480 -0.00001 -0.00231 -0.00043 -0.00274 -3.04754 D93 -3.14152 0.00000 -0.00011 0.00010 -0.00000 -3.14152 D94 0.00154 -0.00000 0.00002 -0.00005 -0.00003 0.00152 D95 0.00010 0.00000 -0.00015 0.00013 -0.00003 0.00007 D96 -3.14002 -0.00000 -0.00003 -0.00002 -0.00005 -3.14007 D97 3.14079 -0.00000 0.00022 -0.00021 0.00002 3.14081 D98 -0.00229 0.00000 0.00010 -0.00006 0.00004 -0.00224 D99 -0.00214 -0.00000 0.00003 -0.00004 -0.00001 -0.00215 D100 3.13797 0.00000 -0.00010 0.00011 0.00001 3.13798 D101 -3.13691 -0.00000 -0.00025 0.00008 -0.00017 -3.13708 D102 0.01159 -0.00000 -0.00046 0.00009 -0.00037 0.01123 D103 0.00438 -0.00000 -0.00008 -0.00007 -0.00015 0.00423 D104 -3.13030 -0.00000 -0.00029 -0.00006 -0.00035 -3.13065 D105 3.13785 0.00000 0.00023 -0.00009 0.00013 3.13798 D106 -0.00186 0.00000 0.00021 -0.00010 0.00011 -0.00174 D107 -0.00345 0.00000 0.00006 0.00006 0.00011 -0.00333 D108 3.14003 0.00000 0.00004 0.00005 0.00009 3.14012 D109 -0.00233 0.00000 0.00004 0.00006 0.00009 -0.00223 D110 -3.14055 -0.00000 -0.00003 0.00001 -0.00002 -3.14057 D111 3.13247 0.00000 0.00025 0.00004 0.00029 3.13276 D112 -0.00575 0.00000 0.00018 -0.00000 0.00018 -0.00558 D113 0.00047 -0.00000 0.00001 -0.00003 -0.00002 0.00045 D114 -3.13987 -0.00000 -0.00003 -0.00000 -0.00004 -3.13991 D115 3.14015 -0.00000 0.00002 -0.00002 -0.00000 3.14015 D116 -0.00019 -0.00000 -0.00002 0.00000 -0.00002 -0.00020 D117 -0.00072 -0.00000 0.00003 -0.00003 -0.00000 -0.00073 D118 -3.14097 -0.00000 0.00002 -0.00009 -0.00007 -3.14103 D119 3.13751 0.00000 0.00009 0.00002 0.00011 3.13762 D120 -0.00273 -0.00000 0.00009 -0.00005 0.00004 -0.00269 D121 0.00164 0.00000 -0.00005 0.00001 -0.00003 0.00161 D122 -3.14130 0.00000 -0.00005 0.00008 0.00003 -3.14127 D123 -3.14120 -0.00000 -0.00001 -0.00001 -0.00002 -3.14121 D124 -0.00096 0.00000 -0.00001 0.00005 0.00005 -0.00091 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.010492 0.000006 NO RMS Displacement 0.001654 0.000004 NO Predicted change in Energy=-1.264558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751863 -1.689039 2.573347 2 9 0 -3.567428 -1.122474 1.733516 3 9 0 -6.995829 -1.102141 -1.445309 4 8 0 -0.861634 0.286112 -1.250398 5 7 0 -2.134775 2.035481 0.728391 6 7 0 1.550353 -1.021434 0.234368 7 7 0 -1.832630 2.735048 -0.385416 8 7 0 -3.512548 3.735091 0.733699 9 7 0 8.651119 0.927584 -1.679521 10 6 0 -1.553874 -0.209446 -0.133349 11 6 0 -0.884598 -1.560470 0.267106 12 6 0 -1.433939 0.804057 1.027656 13 6 0 -3.028514 -0.454434 -0.475093 14 6 0 -0.802725 -2.513927 -0.926137 15 6 0 0.479422 -1.378730 0.875800 16 6 0 -3.962938 -0.894988 0.462622 17 6 0 -3.503834 -0.245893 -1.771312 18 6 0 2.651333 -0.964785 1.058513 19 6 0 -5.297154 -1.119895 0.168673 20 6 0 -4.834388 -0.458108 -2.117619 21 6 0 -3.137773 2.642132 1.379404 22 6 0 2.403737 -1.294989 2.367929 23 6 0 -5.709995 -0.892043 -1.135231 24 6 0 3.947125 -0.567052 0.490799 25 6 0 -2.688770 3.742308 -0.339073 26 6 0 5.125322 -0.592433 1.251839 27 6 0 4.016005 -0.149551 -0.846213 28 6 0 6.335580 -0.208698 0.699908 29 6 0 5.221289 0.235775 -1.409980 30 6 0 6.390236 0.209109 -0.637716 31 6 0 7.636598 0.605307 -1.211854 32 1 0 -1.526521 -2.006040 1.033226 33 1 0 -0.376832 1.035625 1.181545 34 1 0 -1.851299 0.404066 1.951653 35 1 0 -0.147392 -2.102582 -1.695317 36 1 0 -1.793773 -2.677113 -1.357172 37 1 0 -0.403221 -3.479737 -0.606301 38 1 0 -1.064275 1.239325 -1.313821 39 1 0 -2.796130 0.085461 -2.522822 40 1 0 -5.985886 -1.460524 0.932527 41 1 0 -5.190880 -0.293182 -3.128090 42 1 0 -3.550272 2.263334 2.304255 43 1 0 3.086517 -1.323978 3.205131 44 1 0 -2.709809 4.504588 -1.105924 45 1 0 5.104071 -0.920535 2.285693 46 1 0 3.106070 -0.131026 -1.435293 47 1 0 7.240878 -0.232988 1.296933 48 1 0 5.263717 0.558650 -2.444799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436506 0.000000 3 F 8.747616 4.675391 0.000000 4 O 4.596261 4.267221 6.292344 0.000000 5 N 5.060493 3.610464 6.180573 2.932027 0.000000 6 N 2.560099 5.333791 8.710055 3.119597 4.813414 7 N 5.916623 4.730737 6.519664 2.772781 1.349538 8 N 7.140777 4.959697 6.346664 4.781155 2.187913 9 N 9.345151 12.850854 15.779786 9.544009 11.106800 10 C 3.851210 2.893649 5.668600 1.404483 2.473811 11 C 2.830774 3.088652 6.363142 2.390232 3.834917 12 C 3.658200 2.959989 6.378383 2.405271 1.448148 13 C 5.010837 2.369527 4.135267 2.417618 2.906340 14 C 3.917087 4.080866 6.373163 2.819367 5.020849 15 C 1.747050 4.144675 7.832204 3.015102 4.302626 16 C 5.226378 1.350314 3.589087 3.734639 3.464168 17 C 6.250575 3.613344 3.610190 2.745105 3.650684 18 C 2.535203 6.257275 9.967735 4.385972 5.658393 19 C 6.534293 2.332529 2.343236 4.864613 4.502256 20 C 7.397740 4.108261 2.353424 4.133850 4.648189 21 C 5.942542 3.805556 6.073153 4.200892 1.340838 22 C 1.710602 6.007250 10.145434 5.123945 5.863293 23 C 7.492954 3.587951 1.339276 4.990783 4.982537 24 C 3.975621 7.636841 11.125784 5.184960 6.619602 25 C 7.058306 5.360389 6.575956 4.014253 2.087977 26 C 4.698518 8.722204 12.428061 6.548027 7.738794 27 C 4.971724 8.069079 11.069184 4.913708 6.714599 28 C 6.072815 9.998645 13.532431 7.473180 8.762652 29 C 6.288687 9.432283 12.290210 6.085224 7.869133 30 C 6.760558 10.322351 13.474358 7.278113 8.824835 31 C 8.184824 11.712840 14.733560 8.504311 10.064278 32 H 2.768302 2.331607 6.072355 3.303177 4.098389 33 H 3.261113 3.891267 7.435155 2.590588 2.072541 34 H 3.397653 2.307164 6.346196 3.353577 2.058699 35 H 4.381914 4.941068 6.925640 2.532579 5.191109 36 H 4.785973 3.887815 5.435963 3.108213 5.164726 37 H 3.827660 4.587334 7.058284 3.847937 5.932732 38 H 5.194589 4.596752 6.378330 0.976576 2.439357 39 H 6.458177 4.491149 4.495432 2.324135 3.848422 40 H 6.938427 2.569981 2.608166 5.837282 5.205264 41 H 8.352904 5.192161 2.596922 4.754334 5.443794 42 H 5.848250 3.433618 6.103894 4.875832 2.130468 43 H 2.446023 6.817715 11.105382 6.167011 6.684467 44 H 7.992574 6.360956 7.065448 4.607837 3.129196 45 H 4.428889 8.691408 12.663371 7.039146 7.972711 46 H 4.902947 7.453850 10.148474 3.993853 6.069740 47 H 6.771752 10.853629 14.524433 8.509351 9.662922 48 H 7.112716 9.913305 12.411837 6.246663 8.184611 6 7 8 9 10 6 N 0.000000 7 N 5.093119 0.000000 8 N 6.964685 2.252695 0.000000 9 N 7.608057 10.716839 12.714580 0.000000 10 C 3.229669 2.968381 4.488603 10.383899 0.000000 11 C 2.494116 4.447024 5.930160 10.045380 1.559987 12 C 3.587161 2.425788 3.605272 10.442819 1.545803 13 C 4.668066 3.407488 4.387208 11.822625 1.533418 14 C 3.018490 5.376320 7.010594 10.088943 2.550170 15 C 1.298456 4.884610 6.489005 8.867096 2.553409 16 C 5.519463 4.293547 4.659825 12.923815 2.574634 17 C 5.492633 3.687768 4.703551 12.211813 2.546879 18 C 1.376439 5.989960 7.758079 6.861146 4.435633 19 C 6.848529 5.212535 5.203361 14.218379 3.864231 20 C 6.827451 4.712465 5.240248 13.563590 3.841996 21 C 6.058989 2.196958 1.323613 12.299377 3.595644 22 C 2.314126 6.462887 7.935669 7.768621 4.805984 23 C 7.389532 5.362086 5.452710 14.486162 4.329324 24 C 2.452904 6.713954 8.614764 5.391826 5.547831 25 C 6.402518 1.322761 1.352591 11.760636 4.116634 26 C 3.741616 7.884530 9.675160 4.830587 6.832062 27 C 2.829713 6.537566 8.617754 4.831036 5.615631 28 C 4.876030 8.750042 10.608499 3.509208 7.933335 29 C 4.214289 7.553401 9.649896 3.509271 6.908751 30 C 5.069441 8.605786 10.600871 2.590976 7.971101 31 C 6.463762 9.740897 11.742410 1.162682 9.289336 32 H 3.327879 4.958242 6.082320 10.933870 2.142288 33 H 2.973664 2.731804 4.161779 9.471076 2.159763 34 H 4.068458 3.300866 3.916489 11.124760 2.193648 35 H 2.788351 5.287583 7.162600 9.305694 2.828763 36 H 4.056779 5.498846 6.960051 11.054118 2.764901 37 H 3.250604 6.380873 7.969772 10.127061 3.498926 38 H 3.787373 1.920805 4.051572 9.727271 1.931880 39 H 5.264905 3.537958 4.943480 11.509120 2.709198 40 H 7.581235 6.048912 5.757721 15.058811 4.726946 41 H 7.568401 5.288694 5.827281 13.971026 4.712038 42 H 6.410187 3.226010 2.152705 12.904598 4.005266 43 H 3.358090 7.318861 8.674666 7.739132 5.824162 44 H 7.105088 2.102343 2.149589 11.924541 4.950172 45 H 4.104514 8.283473 9.916132 5.632053 7.119385 46 H 2.449663 5.805805 7.966022 5.650476 4.839037 47 H 5.842325 9.693713 11.476021 3.492132 8.910326 48 H 4.843932 7.702980 9.859791 3.492314 7.239635 11 12 13 14 15 11 C 0.000000 12 C 2.543855 0.000000 13 C 2.523995 2.526801 0.000000 14 C 1.529579 3.901891 3.065793 0.000000 15 C 1.504688 2.906642 3.871026 2.485870 0.000000 16 C 3.155515 3.098686 1.395187 3.812684 4.487682 17 C 3.569826 3.636080 1.396282 3.626884 4.914961 18 C 3.672053 4.451877 5.905343 4.274248 2.218544 19 C 4.435589 4.400440 2.450306 4.831337 5.825448 20 C 4.743728 4.800924 2.441124 4.679778 6.168036 21 C 4.896515 2.530868 3.611068 6.111702 5.431854 22 C 3.911148 4.574941 6.188591 4.755847 2.436484 23 C 5.069299 5.083255 2.796001 5.172573 6.526100 24 C 4.937860 5.578889 7.043093 5.325327 3.582180 25 C 5.633998 3.475034 4.212668 6.560661 6.143157 26 C 6.166516 6.710018 8.335848 6.601322 4.726950 27 C 5.219777 5.841459 7.060873 5.368130 4.121120 28 C 7.358368 7.842100 9.440724 7.675514 5.974488 29 C 6.581867 7.110350 8.331246 6.639557 5.506063 30 C 7.541440 8.021543 9.443494 7.696545 6.304735 31 C 8.915643 9.345028 10.742927 9.001857 7.714912 32 H 1.094321 2.811628 2.634101 2.149635 2.107631 33 H 2.798880 1.093060 3.463544 4.150063 2.579876 34 H 2.762537 1.089932 2.830539 4.230350 3.125393 35 H 2.165286 4.185491 3.536411 1.091011 2.743629 36 H 2.170662 4.235025 2.691274 1.092976 3.440840 37 H 2.162903 4.699264 4.007722 1.093018 2.718439 38 H 3.220320 2.410109 2.725898 3.782275 3.745884 39 H 3.761216 3.870121 2.130419 3.644157 4.942037 40 H 5.145475 5.085037 3.426319 5.606197 6.466074 41 H 5.628272 5.708657 3.426401 5.388525 7.025800 42 H 5.086970 2.870201 3.922151 6.388009 5.616363 43 H 4.945470 5.450180 7.189837 5.797375 3.496531 44 H 6.480859 4.458019 5.009133 7.275221 6.979387 45 H 6.352036 6.877678 8.601054 6.909775 4.856452 46 H 4.568030 5.249017 6.217692 4.606098 3.714457 47 H 8.297355 8.740733 10.423508 8.651258 6.870762 48 H 7.046054 7.548296 8.582959 6.967696 6.137532 16 17 18 19 20 16 C 0.000000 17 C 2.371194 0.000000 18 C 6.641427 6.812548 0.000000 19 C 1.384601 2.782700 7.999645 0.000000 20 C 2.758248 1.391164 8.147427 2.424716 0.000000 21 C 3.746011 4.289720 6.828365 4.503514 4.971837 22 C 6.657684 7.289260 1.372920 8.010687 8.556341 23 C 2.367562 2.385216 8.644629 1.386549 1.385667 24 C 7.916908 7.793399 1.469546 9.266395 9.161369 25 C 4.875523 4.315250 7.254425 5.540982 5.040873 26 C 9.127479 9.149965 2.509310 10.491876 10.515089 27 C 8.119869 7.577141 2.480910 9.418412 8.946571 28 C 10.324088 10.145067 3.778087 11.680453 11.522537 29 C 9.441150 8.745876 3.760250 10.722296 10.104399 30 C 10.469861 9.969187 4.270200 11.790318 11.341406 31 C 11.815413 11.186901 5.698475 13.121132 12.548974 32 H 2.737911 3.856594 4.305732 3.968674 4.823474 33 H 4.135731 4.487738 3.631331 5.466419 5.743303 34 H 2.892019 4.124776 4.790110 4.168379 5.118705 35 H 4.546799 3.836506 4.087912 5.564188 4.985035 36 H 3.345580 3.001109 5.341028 4.126355 3.840261 37 H 4.527153 4.629125 4.292656 5.488170 5.572213 38 H 4.014137 2.892511 4.928673 5.067640 4.212021 39 H 3.351955 1.084163 6.603320 3.866801 2.148058 40 H 2.152431 3.866090 8.652352 1.083445 3.410891 41 H 3.842294 2.165458 8.915100 3.400499 1.084130 42 H 3.679252 4.786295 7.101586 4.365609 5.348661 43 H 7.576292 8.328264 2.219544 8.918949 9.582387 44 H 5.760737 4.862127 7.958686 6.320898 5.492332 45 H 9.248508 9.539941 2.742964 10.616355 10.880072 46 H 7.359117 6.619436 2.668522 8.611895 7.976429 47 H 11.254324 11.174217 4.653632 12.619897 12.550772 48 H 9.782502 8.830109 4.628024 11.008167 10.154436 21 22 23 24 25 21 C 0.000000 22 C 6.869238 0.000000 23 C 5.042827 8.846871 0.000000 24 C 7.828426 2.536840 9.798446 0.000000 25 C 2.089295 7.657405 5.589175 7.955776 0.000000 26 C 8.874537 3.024279 11.099187 1.402845 9.076398 27 C 7.995211 3.773876 9.758581 1.402373 7.769026 28 C 9.916318 4.407007 12.203711 2.424225 9.906000 29 C 9.134831 4.955244 10.992744 2.425075 8.718466 30 C 10.038492 5.214248 12.160413 2.800851 9.746848 31 C 11.267224 6.618822 13.430542 4.229145 10.826622 32 H 4.931681 4.211171 4.841967 5.685571 6.023083 33 H 3.200438 3.817176 6.125845 4.662864 3.870849 34 H 2.644129 4.600588 5.108647 6.057960 4.134324 35 H 6.395983 4.865227 5.720284 4.888969 6.516191 36 H 6.131032 5.779770 4.309585 6.389465 6.560984 37 H 6.992716 4.636613 5.927712 5.349100 7.579780 38 H 3.677054 5.657308 5.114424 5.624391 3.139115 39 H 4.677677 7.270743 3.372170 7.414794 4.260612 40 H 5.014303 8.513140 2.162153 9.982891 6.289468 41 H 5.757502 9.428046 2.144669 9.832319 5.506755 42 H 1.081200 6.936565 5.143041 8.216487 3.149084 43 H 7.602966 1.080711 9.818550 2.946385 8.460649 44 H 3.135084 8.476503 6.174593 8.519731 1.081469 45 H 9.024519 2.727413 11.342290 2.164514 9.453035 46 H 7.389080 4.038883 8.853936 2.146467 7.055819 47 H 10.769842 5.066834 13.193743 3.407383 10.820231 48 H 9.463111 5.897272 11.146382 3.408571 8.821101 26 27 28 29 30 26 C 0.000000 27 C 2.414238 0.000000 28 C 1.384415 2.788264 0.000000 29 C 2.789340 1.385287 2.427104 0.000000 30 C 2.410994 2.410204 1.402422 1.401264 0.000000 31 C 3.716298 3.716476 2.451548 2.451433 1.428295 32 H 6.803903 6.139906 8.071814 7.518507 8.388920 33 H 5.738398 4.981311 6.843741 6.220509 7.055923 34 H 7.082089 6.523787 8.304658 7.832650 8.640934 35 H 6.226378 4.676450 7.166089 5.862770 7.014486 36 H 7.682884 6.356349 8.741341 7.595973 8.707807 37 H 6.507994 5.538705 7.603770 6.788671 7.730435 38 H 6.946154 5.287427 7.804469 6.365899 7.555673 39 H 8.800966 7.019361 9.688171 8.095679 9.378605 40 H 11.149640 10.243066 12.387079 11.574349 12.586570 41 H 11.211483 9.486534 12.145781 10.566218 11.856497 42 H 9.193960 8.543770 10.315762 9.738933 10.568289 43 H 2.916717 4.319331 4.251636 5.318773 5.294562 44 H 9.639914 8.183217 10.358338 9.012077 10.073787 45 H 1.084877 3.403989 2.130268 3.874119 3.387718 46 H 3.392779 1.084131 3.872319 2.146937 3.396700 47 H 2.146348 3.872963 1.084708 3.409671 2.159145 48 H 3.874181 2.147979 3.409824 1.084850 2.157957 31 32 33 34 35 31 C 0.000000 32 H 9.788885 0.000000 33 H 8.374282 3.255075 0.000000 34 H 10.003422 2.599539 1.779321 0.000000 35 H 8.255719 3.058801 4.263487 4.742043 0.000000 36 H 9.986355 2.497152 4.715637 4.521648 1.776232 37 H 9.038416 2.474193 4.856499 4.870727 1.774249 38 H 8.724538 4.031712 2.596329 3.461269 3.486339 39 H 10.527615 4.316453 4.525279 4.584227 3.533852 40 H 13.944106 4.493736 6.144449 4.648669 6.434735 41 H 13.000901 5.803271 6.596495 6.119048 5.546489 42 H 11.843062 4.892712 3.583080 2.543169 6.829157 43 H 6.628359 5.144172 4.653753 5.379533 5.922734 44 H 11.057294 6.954453 4.765397 5.186530 7.111122 45 H 4.579817 6.834600 5.923344 7.088253 6.695039 46 H 4.595410 5.574062 4.509936 6.027705 3.813090 47 H 2.674574 8.948773 7.723483 9.137952 8.187519 48 H 2.674489 8.048704 6.722624 8.365175 6.076511 36 37 38 39 40 36 H 0.000000 37 H 1.772469 0.000000 38 H 3.984035 4.817377 0.000000 39 H 3.161531 4.702095 2.406742 0.000000 40 H 4.929160 6.132810 6.046282 4.950157 0.000000 41 H 4.512163 6.279747 4.761200 2.498910 4.299224 42 H 6.395260 7.166458 4.507688 5.349069 4.656283 43 H 6.816364 5.599338 6.649852 8.330757 9.353709 44 H 7.244245 8.325828 3.662369 4.641523 7.104261 45 H 7.996018 6.726323 7.461233 9.303066 11.185249 46 H 5.522420 4.920997 4.391400 6.005460 9.488825 47 H 9.728460 8.520324 8.829457 10.743997 13.288601 48 H 7.839724 7.197419 6.464203 8.074103 11.917927 41 42 43 44 45 41 H 0.000000 42 H 6.223965 0.000000 43 H 10.473182 7.597851 0.000000 44 H 5.767449 4.166404 9.281960 0.000000 45 H 11.648547 9.221443 2.253588 10.099097 0.000000 46 H 8.469430 8.001504 4.791352 7.444585 4.296635 47 H 13.195949 11.121835 4.700021 11.279828 2.452816 48 H 10.511475 10.156075 6.340837 8.996673 4.958935 46 47 48 46 H 0.000000 47 H 4.957024 0.000000 48 H 2.479960 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757971 0.0624256 0.0596308 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6568451785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000029 -0.000105 -0.000069 Rot= 1.000000 -0.000037 -0.000004 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3532 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2921 1148. Error on total polarization charges = 0.01056 SCF Done: E(RPBE1PBE) = -1793.75106966 A.U. after 7 cycles NFock= 7 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 -0.000006671 -0.000001126 -0.000025291 2 9 0.000007369 -0.000002896 -0.000003747 3 9 -0.000024076 -0.000001130 -0.000004843 4 8 -0.000014962 -0.000010336 -0.000014449 5 7 -0.000008923 0.000034617 0.000055784 6 7 0.000000371 0.000004851 0.000020225 7 7 -0.000013080 0.000004903 0.000005340 8 7 0.000014131 -0.000009373 -0.000010521 9 7 -0.000025436 0.000011832 0.000026849 10 6 0.000013780 -0.000030945 0.000015932 11 6 -0.000002298 0.000039774 -0.000010773 12 6 -0.000004228 -0.000014679 -0.000025405 13 6 -0.000003442 -0.000003259 -0.000012458 14 6 -0.000003329 0.000002756 0.000003832 15 6 0.000004322 -0.000002756 0.000003786 16 6 0.000023962 -0.000000042 0.000012125 17 6 0.000010770 0.000004846 0.000008979 18 6 0.000004232 0.000009248 -0.000006735 19 6 -0.000035571 0.000001065 -0.000029727 20 6 -0.000015325 -0.000003638 0.000000297 21 6 0.000006331 -0.000031738 -0.000022652 22 6 0.000001194 -0.000010941 -0.000000222 23 6 0.000038868 0.000003653 0.000024404 24 6 -0.000001189 -0.000006725 -0.000009648 25 6 0.000005467 0.000012925 0.000004722 26 6 -0.000004377 0.000008989 -0.000022282 27 6 -0.000001973 -0.000015079 0.000023824 28 6 -0.000023170 0.000001628 -0.000019860 29 6 0.000012225 0.000003602 0.000011027 30 6 -0.000003197 0.000011290 0.000025821 31 6 0.000040253 -0.000018101 -0.000058117 32 1 -0.000005255 -0.000009964 0.000007519 33 1 0.000004568 -0.000001250 0.000001241 34 1 0.000001710 -0.000003877 0.000010738 35 1 -0.000002551 0.000003281 -0.000000433 36 1 -0.000006479 -0.000001903 -0.000007649 37 1 0.000004172 -0.000004199 -0.000008264 38 1 0.000008298 0.000010725 0.000001203 39 1 0.000000554 0.000005100 0.000004146 40 1 0.000007195 -0.000000706 0.000002600 41 1 0.000002541 0.000004670 0.000005114 42 1 -0.000002579 0.000002544 0.000011690 43 1 0.000000486 -0.000006407 -0.000003661 44 1 -0.000003935 0.000005212 0.000008448 45 1 0.000001327 -0.000003026 0.000008578 46 1 -0.000004569 0.000003146 -0.000005360 47 1 0.000001826 -0.000000473 -0.000001881 48 1 0.000000664 0.000003912 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058117 RMS 0.000014644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037577 RMS 0.000008120 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= -9.73D-08 DEPred=-1.26D-07 R= 7.70D-01 Trust test= 7.70D-01 RLast= 6.10D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00096 0.00359 0.00449 0.00544 0.00718 Eigenvalues --- 0.00843 0.01009 0.01288 0.01504 0.01686 Eigenvalues --- 0.01702 0.01800 0.01840 0.01986 0.02063 Eigenvalues --- 0.02073 0.02136 0.02142 0.02170 0.02178 Eigenvalues --- 0.02181 0.02182 0.02194 0.02211 0.02215 Eigenvalues --- 0.02237 0.02245 0.02270 0.02275 0.02282 Eigenvalues --- 0.02390 0.02499 0.02511 0.02599 0.02869 Eigenvalues --- 0.02906 0.03893 0.04865 0.04918 0.05227 Eigenvalues --- 0.05439 0.05621 0.05694 0.05846 0.05889 Eigenvalues --- 0.06781 0.07981 0.08776 0.09365 0.12747 Eigenvalues --- 0.14674 0.15867 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16035 0.16084 0.16179 0.16319 0.17003 Eigenvalues --- 0.17799 0.18939 0.19734 0.21991 0.22293 Eigenvalues --- 0.22665 0.23036 0.23492 0.23816 0.24163 Eigenvalues --- 0.24289 0.24774 0.24893 0.24927 0.24994 Eigenvalues --- 0.25033 0.25203 0.25444 0.25980 0.25984 Eigenvalues --- 0.27731 0.28171 0.29349 0.29594 0.30344 Eigenvalues --- 0.31938 0.33226 0.33469 0.34305 0.34450 Eigenvalues --- 0.34466 0.34493 0.34701 0.34801 0.35162 Eigenvalues --- 0.35401 0.35405 0.35453 0.35478 0.35508 Eigenvalues --- 0.35580 0.35645 0.35828 0.35873 0.36006 Eigenvalues --- 0.36563 0.41307 0.41683 0.42349 0.42622 Eigenvalues --- 0.43035 0.43079 0.45261 0.45892 0.46412 Eigenvalues --- 0.46786 0.46914 0.47439 0.47633 0.47791 Eigenvalues --- 0.48064 0.48504 0.48870 0.50777 0.52526 Eigenvalues --- 0.53299 0.54152 0.56784 0.58214 0.60995 Eigenvalues --- 0.63355 0.66459 1.27620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.89920830D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23718 0.30438 -0.30248 -0.45516 0.05262 RFO-DIIS coefs: 0.10631 0.00642 0.03617 0.01456 0.00000 Iteration 1 RMS(Cart)= 0.00094681 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30145 -0.00002 0.00024 -0.00014 0.00010 3.30154 R2 3.23257 0.00000 -0.00016 0.00012 -0.00004 3.23253 R3 2.55172 -0.00000 -0.00001 0.00004 0.00003 2.55175 R4 2.53087 0.00002 0.00001 -0.00001 -0.00000 2.53086 R5 2.65409 0.00001 -0.00004 -0.00002 -0.00006 2.65403 R6 1.84546 0.00001 -0.00005 0.00003 -0.00002 1.84544 R7 2.55026 0.00001 -0.00006 0.00005 -0.00002 2.55024 R8 2.73660 0.00002 -0.00002 0.00002 -0.00000 2.73660 R9 2.53382 -0.00002 0.00003 -0.00003 0.00000 2.53382 R10 2.45373 -0.00001 0.00003 -0.00006 -0.00003 2.45370 R11 2.60109 -0.00001 0.00012 -0.00008 0.00004 2.60114 R12 2.49966 -0.00001 -0.00002 -0.00000 -0.00002 2.49964 R13 2.50127 0.00001 0.00007 -0.00007 -0.00000 2.50127 R14 2.55603 -0.00002 0.00012 -0.00009 0.00003 2.55606 R15 2.19715 -0.00003 0.00006 -0.00006 0.00000 2.19715 R16 2.94795 -0.00003 0.00006 -0.00006 -0.00000 2.94795 R17 2.92114 0.00001 -0.00002 0.00001 -0.00001 2.92113 R18 2.89774 -0.00001 0.00002 -0.00003 -0.00002 2.89772 R19 2.89049 0.00000 -0.00002 0.00001 -0.00000 2.89048 R20 2.84345 -0.00001 -0.00002 0.00000 -0.00002 2.84343 R21 2.06797 0.00001 -0.00005 0.00005 0.00000 2.06797 R22 2.06558 0.00000 -0.00001 0.00002 0.00000 2.06559 R23 2.05967 0.00001 -0.00005 0.00005 -0.00000 2.05967 R24 2.63652 -0.00001 -0.00007 0.00002 -0.00005 2.63647 R25 2.63859 -0.00001 0.00012 -0.00009 0.00003 2.63862 R26 2.06171 -0.00000 0.00004 -0.00004 0.00000 2.06172 R27 2.06543 0.00001 -0.00003 0.00004 0.00001 2.06543 R28 2.06550 0.00000 -0.00001 0.00002 0.00001 2.06551 R29 2.61652 0.00002 0.00002 0.00001 0.00003 2.61655 R30 2.62892 0.00001 -0.00006 0.00004 -0.00003 2.62889 R31 2.04877 -0.00000 -0.00001 0.00001 -0.00000 2.04877 R32 2.59444 0.00000 -0.00002 0.00000 -0.00001 2.59443 R33 2.77704 -0.00001 -0.00003 0.00000 -0.00002 2.77702 R34 2.62020 -0.00002 -0.00001 -0.00002 -0.00003 2.62017 R35 2.04741 -0.00000 0.00001 -0.00001 -0.00000 2.04741 R36 2.61853 -0.00000 0.00007 -0.00004 0.00003 2.61856 R37 2.04871 -0.00000 0.00001 -0.00002 -0.00000 2.04871 R38 2.04317 0.00001 -0.00003 0.00004 0.00000 2.04317 R39 2.04225 -0.00000 0.00000 -0.00001 -0.00000 2.04225 R40 2.65099 -0.00001 0.00008 -0.00008 -0.00000 2.65099 R41 2.65010 -0.00002 0.00005 -0.00006 -0.00001 2.65009 R42 2.04368 0.00000 -0.00001 0.00001 -0.00000 2.04368 R43 2.61617 -0.00000 0.00005 -0.00004 0.00002 2.61618 R44 2.05012 0.00001 -0.00007 0.00007 0.00000 2.05012 R45 2.61781 0.00001 -0.00002 0.00002 0.00000 2.61782 R46 2.04871 0.00001 -0.00002 0.00002 0.00001 2.04872 R47 2.65019 -0.00001 0.00002 -0.00004 -0.00002 2.65017 R48 2.04980 0.00000 -0.00003 0.00002 -0.00001 2.04979 R49 2.64801 -0.00001 0.00006 -0.00006 -0.00000 2.64800 R50 2.05007 -0.00000 -0.00003 0.00002 -0.00001 2.05006 R51 2.69909 0.00002 -0.00009 0.00010 0.00001 2.69910 A1 1.56379 0.00000 -0.00004 0.00003 -0.00002 1.56377 A2 1.86898 0.00001 0.00011 -0.00004 0.00007 1.86905 A3 2.09786 -0.00001 0.00002 -0.00006 -0.00003 2.09783 A4 1.91098 -0.00001 0.00002 -0.00001 0.00001 1.91099 A5 2.27367 0.00001 -0.00003 0.00006 0.00003 2.27369 A6 1.95547 0.00001 -0.00006 0.00009 0.00003 1.95550 A7 1.79354 0.00001 -0.00003 0.00003 0.00000 1.79355 A8 1.79146 0.00001 -0.00015 0.00014 -0.00001 1.79145 A9 1.87369 0.00000 0.00004 -0.00002 0.00003 1.87372 A10 1.90475 0.00001 0.00019 -0.00011 0.00007 1.90482 A11 1.93168 -0.00000 -0.00004 0.00001 -0.00002 1.93166 A12 1.91956 -0.00001 -0.00029 0.00022 -0.00006 1.91949 A13 1.90861 -0.00000 0.00006 -0.00009 -0.00002 1.90859 A14 1.92490 -0.00000 0.00003 -0.00002 0.00001 1.92491 A15 1.94180 -0.00000 0.00018 -0.00016 0.00002 1.94183 A16 1.96943 -0.00000 -0.00004 0.00005 0.00001 1.96944 A17 1.85529 0.00001 -0.00014 0.00011 -0.00002 1.85527 A18 1.92021 0.00001 -0.00017 0.00014 -0.00003 1.92018 A19 1.90047 -0.00000 0.00001 -0.00001 -0.00000 1.90047 A20 1.87311 -0.00001 0.00015 -0.00013 0.00002 1.87312 A21 1.94418 0.00002 -0.00004 0.00007 0.00003 1.94421 A22 1.89334 -0.00001 -0.00004 -0.00001 -0.00005 1.89330 A23 1.87752 -0.00000 0.00004 -0.00001 0.00003 1.87755 A24 1.89619 -0.00000 0.00008 -0.00004 0.00003 1.89622 A25 1.94593 -0.00001 -0.00000 -0.00004 -0.00004 1.94589 A26 1.90575 0.00000 -0.00005 0.00004 -0.00001 1.90573 A27 2.14687 -0.00002 0.00017 -0.00010 0.00007 2.14694 A28 2.10645 0.00001 -0.00008 0.00005 -0.00004 2.10641 A29 2.02986 0.00001 -0.00009 0.00006 -0.00003 2.02983 A30 1.92530 -0.00001 0.00019 -0.00018 0.00000 1.92530 A31 1.93070 0.00000 0.00004 0.00000 0.00004 1.93074 A32 1.91994 0.00001 -0.00010 0.00010 0.00001 1.91994 A33 1.89959 -0.00000 -0.00002 0.00001 -0.00001 1.89959 A34 1.89642 -0.00000 -0.00006 0.00003 -0.00003 1.89640 A35 1.89114 -0.00000 -0.00005 0.00004 -0.00001 1.89113 A36 1.98259 -0.00000 0.00000 -0.00002 -0.00002 1.98257 A37 2.10945 -0.00001 -0.00006 0.00003 -0.00003 2.10942 A38 2.19083 0.00002 0.00005 0.00001 0.00006 2.19089 A39 2.08243 -0.00001 0.00001 -0.00001 -0.00000 2.08243 A40 2.04282 0.00001 -0.00009 0.00006 -0.00003 2.04279 A41 2.15793 -0.00000 0.00009 -0.00005 0.00003 2.15797 A42 2.13400 -0.00001 0.00004 -0.00004 0.00000 2.13400 A43 2.05661 -0.00000 0.00009 -0.00009 -0.00000 2.05661 A44 2.09254 0.00001 -0.00013 0.00013 -0.00000 2.09254 A45 2.00084 -0.00001 -0.00002 -0.00002 -0.00004 2.00080 A46 2.07731 -0.00001 0.00005 -0.00006 -0.00001 2.07730 A47 2.20504 0.00001 -0.00003 0.00008 0.00005 2.20509 A48 2.04864 -0.00000 -0.00002 0.00001 -0.00001 2.04863 A49 2.11058 -0.00001 -0.00000 -0.00002 -0.00002 2.11056 A50 2.12397 0.00001 0.00002 0.00000 0.00003 2.12400 A51 2.06651 0.00000 -0.00000 0.00002 0.00002 2.06652 A52 2.12153 -0.00000 -0.00001 0.00000 -0.00000 2.12153 A53 2.09514 0.00000 0.00001 -0.00002 -0.00001 2.09513 A54 1.92682 -0.00000 0.00006 -0.00007 -0.00001 1.92681 A55 2.14384 0.00001 -0.00019 0.00015 -0.00004 2.14380 A56 2.21250 -0.00001 0.00013 -0.00008 0.00005 2.21255 A57 1.92206 -0.00001 0.00012 -0.00007 0.00005 1.92211 A58 2.10702 0.00000 -0.00016 0.00010 -0.00006 2.10696 A59 2.25410 0.00000 0.00004 -0.00003 0.00001 2.25411 A60 2.06896 -0.00000 0.00006 -0.00003 0.00003 2.06899 A61 2.08480 -0.00000 -0.00004 0.00003 -0.00001 2.08479 A62 2.12942 0.00000 -0.00002 -0.00000 -0.00002 2.12940 A63 2.12479 0.00001 -0.00003 0.00006 0.00003 2.12482 A64 2.08541 -0.00000 0.00003 -0.00004 -0.00001 2.08540 A65 2.07299 -0.00001 -0.00000 -0.00002 -0.00003 2.07296 A66 2.00195 -0.00002 0.00010 -0.00010 -0.00000 2.00194 A67 2.12291 0.00001 -0.00005 0.00008 0.00002 2.12293 A68 2.15832 0.00000 -0.00004 0.00002 -0.00002 2.15830 A69 2.10937 0.00000 -0.00000 0.00001 0.00001 2.10938 A70 2.10134 -0.00000 0.00007 -0.00004 0.00003 2.10137 A71 2.07245 -0.00000 -0.00007 0.00003 -0.00004 2.07241 A72 2.11011 0.00000 0.00006 -0.00004 0.00003 2.11013 A73 2.07362 0.00000 0.00003 -0.00004 -0.00001 2.07361 A74 2.09945 -0.00000 -0.00009 0.00008 -0.00001 2.09944 A75 2.09082 0.00001 -0.00008 0.00009 0.00001 2.09083 A76 2.09899 -0.00000 -0.00004 0.00002 -0.00001 2.09897 A77 2.09337 -0.00001 0.00012 -0.00011 0.00001 2.09338 A78 2.09005 0.00001 -0.00012 0.00011 -0.00001 2.09004 A79 2.10019 -0.00000 0.00002 -0.00001 0.00001 2.10021 A80 2.09294 -0.00001 0.00009 -0.00010 -0.00000 2.09294 A81 2.09303 -0.00002 0.00014 -0.00015 -0.00001 2.09302 A82 2.09445 0.00002 -0.00008 0.00008 0.00000 2.09446 A83 2.09570 -0.00000 -0.00006 0.00006 0.00001 2.09571 A84 3.14180 -0.00003 0.00032 -0.00036 -0.00004 3.14176 A85 3.14192 -0.00004 -0.00004 -0.00058 -0.00063 3.14129 D1 0.00671 -0.00000 0.00006 -0.00010 -0.00005 0.00666 D2 3.12302 0.00000 -0.00026 0.00028 0.00002 3.12304 D3 -0.00446 0.00000 -0.00003 0.00007 0.00004 -0.00442 D4 3.13334 0.00000 0.00008 0.00008 0.00016 3.13350 D5 -2.81249 0.00000 0.00099 -0.00023 0.00076 -2.81173 D6 -0.73259 0.00000 0.00077 -0.00004 0.00074 -0.73185 D7 1.38886 0.00001 0.00091 -0.00013 0.00078 1.38964 D8 3.10592 0.00000 0.00039 -0.00025 0.00014 3.10606 D9 -0.00012 0.00001 0.00009 -0.00011 -0.00002 -0.00013 D10 -0.98321 -0.00001 -0.00042 -0.00001 -0.00043 -0.98364 D11 1.10305 -0.00000 -0.00037 -0.00003 -0.00040 1.10265 D12 -3.12071 -0.00001 -0.00043 -0.00000 -0.00043 -3.12114 D13 2.11446 -0.00001 -0.00005 -0.00020 -0.00025 2.11421 D14 -2.08247 -0.00001 -0.00000 -0.00021 -0.00021 -2.08269 D15 -0.02305 -0.00001 -0.00006 -0.00018 -0.00024 -0.02329 D16 -0.00504 -0.00000 -0.00012 0.00020 0.00009 -0.00496 D17 -3.13952 -0.00000 -0.00012 0.00006 -0.00006 -3.13958 D18 -3.10636 0.00000 -0.00046 0.00037 -0.00009 -3.10645 D19 0.04235 0.00000 -0.00046 0.00023 -0.00023 0.04212 D20 -0.00692 -0.00000 -0.00007 0.00011 0.00004 -0.00688 D21 -3.12185 -0.00000 0.00027 -0.00030 -0.00003 -3.12188 D22 0.00342 0.00000 0.00005 -0.00006 -0.00001 0.00341 D23 -3.13483 -0.00000 0.00001 -0.00010 -0.00009 -3.13492 D24 0.00529 -0.00001 -0.00004 -0.00002 -0.00006 0.00523 D25 -3.14113 -0.00000 -0.00002 0.00005 0.00003 -3.14110 D26 0.00767 0.00000 0.00009 -0.00020 -0.00011 0.00756 D27 -3.14138 -0.00000 0.00009 -0.00005 0.00003 -3.14135 D28 -0.00821 0.00000 -0.00003 0.00014 0.00011 -0.00810 D29 3.13832 -0.00000 -0.00005 0.00006 0.00001 3.13834 D30 -0.92544 0.00000 0.00021 0.00007 0.00027 -0.92516 D31 1.24270 0.00001 0.00010 0.00016 0.00027 1.24296 D32 -2.99197 0.00001 0.00018 0.00010 0.00028 -2.99170 D33 -2.99580 -0.00000 0.00012 0.00009 0.00020 -2.99560 D34 -0.82767 0.00000 0.00001 0.00019 0.00020 -0.82747 D35 1.22084 -0.00000 0.00009 0.00012 0.00021 1.22105 D36 1.17114 0.00000 0.00023 0.00002 0.00025 1.17139 D37 -2.94391 0.00001 0.00012 0.00012 0.00024 -2.94367 D38 -0.89540 0.00000 0.00020 0.00006 0.00025 -0.89514 D39 1.16725 -0.00000 -0.00003 -0.00030 -0.00033 1.16692 D40 -0.91732 -0.00000 -0.00002 -0.00030 -0.00032 -0.91763 D41 -3.01832 0.00000 -0.00000 -0.00029 -0.00029 -3.01861 D42 -3.06476 0.00000 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D60 -3.11752 0.00000 -0.00027 0.00003 -0.00024 -3.11776 D61 1.06298 0.00000 -0.00039 0.00013 -0.00026 1.06272 D62 -1.02570 -0.00000 -0.00029 0.00002 -0.00027 -1.02597 D63 1.92050 0.00000 0.00028 -0.00005 0.00024 1.92073 D64 -1.24956 0.00000 -0.00007 0.00039 0.00031 -1.24925 D65 -2.18275 0.00000 0.00037 -0.00011 0.00026 -2.18249 D66 0.93038 0.00000 0.00001 0.00032 0.00033 0.93071 D67 -0.11749 0.00000 0.00037 -0.00013 0.00025 -0.11724 D68 2.99564 0.00000 0.00002 0.00031 0.00033 2.99596 D69 -0.00138 -0.00000 0.00016 -0.00011 0.00005 -0.00133 D70 3.14116 -0.00000 0.00018 -0.00015 0.00003 3.14119 D71 3.13592 -0.00000 0.00006 -0.00001 0.00006 3.13598 D72 -0.00472 -0.00000 0.00008 -0.00005 0.00003 -0.00469 D73 3.14130 0.00000 -0.00009 0.00006 -0.00003 3.14127 D74 0.00807 -0.00000 -0.00009 0.00004 -0.00005 0.00802 D75 0.00389 0.00000 0.00001 -0.00004 -0.00003 0.00386 D76 -3.12933 -0.00000 0.00000 -0.00006 -0.00005 -3.12939 D77 -3.13854 0.00000 -0.00006 0.00003 -0.00003 -3.13857 D78 0.00305 0.00000 -0.00001 -0.00001 -0.00001 0.00304 D79 0.00213 0.00000 -0.00007 0.00007 -0.00000 0.00212 D80 -3.13947 0.00000 -0.00002 0.00004 0.00001 -3.13946 D81 -0.00060 0.00000 -0.00009 0.00010 0.00001 -0.00059 D82 -3.14080 -0.00000 0.00004 -0.00004 -0.00000 -3.14080 D83 3.13246 0.00000 -0.00009 0.00012 0.00003 3.13249 D84 -0.00774 0.00000 0.00004 -0.00002 0.00002 -0.00772 D85 0.00168 -0.00000 -0.00000 -0.00002 -0.00003 0.00165 D86 -3.13572 -0.00000 -0.00012 -0.00004 -0.00016 -3.13588 D87 3.13964 0.00000 0.00004 0.00003 0.00006 3.13971 D88 0.00225 -0.00000 -0.00008 0.00001 -0.00007 0.00218 D89 -3.05159 -0.00001 -0.00125 -0.00024 -0.00149 -3.05308 D90 0.09029 -0.00001 -0.00137 -0.00011 -0.00148 0.08881 D91 0.09377 -0.00001 -0.00129 -0.00029 -0.00159 0.09219 D92 -3.04754 -0.00001 -0.00141 -0.00016 -0.00157 -3.04910 D93 -3.14152 0.00000 -0.00005 0.00006 0.00000 -3.14152 D94 0.00152 0.00000 -0.00002 -0.00000 -0.00002 0.00149 D95 0.00007 0.00000 -0.00011 0.00009 -0.00001 0.00006 D96 -3.14007 0.00000 -0.00007 0.00003 -0.00004 -3.14011 D97 3.14081 -0.00000 0.00013 -0.00014 -0.00001 3.14080 D98 -0.00224 -0.00000 0.00010 -0.00008 0.00002 -0.00222 D99 -0.00215 0.00000 0.00001 -0.00000 0.00000 -0.00215 D100 3.13798 0.00000 -0.00003 0.00006 0.00003 3.13801 D101 -3.13708 -0.00000 -0.00017 0.00009 -0.00008 -3.13716 D102 0.01123 -0.00000 -0.00031 0.00011 -0.00020 0.01103 D103 0.00423 -0.00000 -0.00005 -0.00005 -0.00010 0.00413 D104 -3.13065 -0.00000 -0.00019 -0.00002 -0.00021 -3.13086 D105 3.13798 -0.00000 0.00015 -0.00009 0.00006 3.13805 D106 -0.00174 -0.00000 0.00014 -0.00009 0.00005 -0.00169 D107 -0.00333 0.00000 0.00004 0.00004 0.00008 -0.00325 D108 3.14012 0.00000 0.00003 0.00004 0.00007 3.14019 D109 -0.00223 -0.00000 0.00002 0.00002 0.00004 -0.00219 D110 -3.14057 0.00000 -0.00002 0.00001 -0.00000 -3.14057 D111 3.13276 0.00000 0.00016 -0.00000 0.00015 3.13291 D112 -0.00558 0.00000 0.00012 -0.00001 0.00011 -0.00547 D113 0.00045 0.00000 0.00001 -0.00001 -0.00000 0.00045 D114 -3.13991 -0.00000 -0.00002 -0.00001 -0.00003 -3.13994 D115 3.14015 0.00000 0.00002 -0.00001 0.00001 3.14016 D116 -0.00020 -0.00000 -0.00001 -0.00000 -0.00002 -0.00022 D117 -0.00073 0.00000 0.00003 0.00002 0.00004 -0.00068 D118 -3.14103 0.00000 0.00003 -0.00000 0.00003 -3.14101 D119 3.13762 0.00000 0.00006 0.00002 0.00008 3.13770 D120 -0.00269 0.00000 0.00006 0.00001 0.00007 -0.00262 D121 0.00161 -0.00000 -0.00004 -0.00002 -0.00006 0.00155 D122 -3.14127 -0.00000 -0.00004 -0.00000 -0.00004 -3.14131 D123 -3.14121 -0.00000 -0.00001 -0.00002 -0.00003 -3.14124 D124 -0.00091 -0.00000 -0.00001 -0.00000 -0.00001 -0.00092 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005498 0.000006 NO RMS Displacement 0.000947 0.000004 NO Predicted change in Energy=-8.384288D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751695 -1.689925 2.572979 2 9 0 -3.567179 -1.123264 1.733458 3 9 0 -6.996218 -1.102028 -1.444685 4 8 0 -0.861985 0.285873 -1.250765 5 7 0 -2.134198 2.035451 0.728288 6 7 0 1.550171 -1.021427 0.234235 7 7 0 -1.831445 2.735231 -0.385209 8 7 0 -3.511407 3.735515 0.733634 9 7 0 8.650826 0.928598 -1.679060 10 6 0 -1.553989 -0.209629 -0.133587 11 6 0 -0.884743 -1.560704 0.266745 12 6 0 -1.433761 0.803780 1.027463 13 6 0 -3.028702 -0.454535 -0.475036 14 6 0 -0.802842 -2.514064 -0.926570 15 6 0 0.479262 -1.379068 0.875478 16 6 0 -3.962929 -0.895404 0.462691 17 6 0 -3.504315 -0.245558 -1.771097 18 6 0 2.651151 -0.964962 1.058434 19 6 0 -5.297216 -1.120261 0.168955 20 6 0 -4.834921 -0.457701 -2.117194 21 6 0 -3.137170 2.642278 1.379181 22 6 0 2.403517 -1.295671 2.367707 23 6 0 -5.710333 -0.892007 -1.134773 24 6 0 3.946915 -0.566993 0.490853 25 6 0 -2.687224 3.742783 -0.338849 26 6 0 5.124834 -0.590834 1.252370 27 6 0 4.016072 -0.150802 -0.846546 28 6 0 6.335086 -0.206982 0.700484 29 6 0 5.221340 0.234648 -1.410272 30 6 0 6.390017 0.209433 -0.637552 31 6 0 7.636381 0.605712 -1.211644 32 1 0 -1.526711 -2.006325 1.032800 33 1 0 -0.376592 1.035048 1.181398 34 1 0 -1.851236 0.403825 1.951422 35 1 0 -0.147659 -2.102561 -1.695798 36 1 0 -1.793900 -2.677422 -1.357528 37 1 0 -0.403116 -3.479827 -0.606855 38 1 0 -1.063975 1.239240 -1.313787 39 1 0 -2.796789 0.086103 -2.522637 40 1 0 -5.985758 -1.461140 0.932866 41 1 0 -5.191630 -0.292434 -3.127531 42 1 0 -3.550097 2.263290 2.303765 43 1 0 3.086276 -1.325033 3.204913 44 1 0 -2.707776 4.505289 -1.105488 45 1 0 5.103399 -0.917708 2.286611 46 1 0 3.106345 -0.133402 -1.435986 47 1 0 7.240153 -0.230079 1.297898 48 1 0 5.263972 0.556472 -2.445405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436054 0.000000 3 F 8.747423 4.675399 0.000000 4 O 4.596603 4.267240 6.292273 0.000000 5 N 5.060602 3.611272 6.181006 2.931928 0.000000 6 N 2.560112 5.333415 8.710112 3.119737 4.812814 7 N 5.916544 4.731756 6.520885 2.772796 1.349529 8 N 7.140912 4.960896 6.347504 4.780931 2.187909 9 N 9.345200 12.850489 15.779999 9.544114 11.105728 10 C 3.851358 2.893704 5.668616 1.404450 2.473835 11 C 2.830785 3.088376 6.363137 2.390230 3.834905 12 C 3.658333 2.960304 6.378444 2.405303 1.448148 13 C 5.010787 2.369515 4.135293 2.417566 2.906571 14 C 3.916968 4.080642 6.373398 2.819264 5.020872 15 C 1.747101 4.144304 7.832159 3.015275 4.302416 16 C 5.226114 1.350329 3.589097 3.734595 3.464781 17 C 6.250665 3.613340 3.610191 2.745009 3.650637 18 C 2.535222 6.256864 9.967754 4.386241 5.657830 19 C 6.534002 2.332533 2.343240 4.864576 4.502895 20 C 7.397728 4.108244 2.353430 4.133742 4.648277 21 C 5.942760 3.806537 6.073410 4.200682 1.340840 22 C 1.710581 6.006764 10.145287 5.124268 5.863014 23 C 7.492790 3.587944 1.339274 4.990725 4.982946 24 C 3.975632 7.636433 11.125858 5.185183 6.618838 25 C 7.058273 5.361641 6.577424 4.014140 2.087966 26 C 4.698548 8.721584 12.428006 6.548000 7.737285 27 C 4.971741 8.068941 11.069469 4.914216 6.714583 28 C 6.072858 9.998073 13.532425 7.473159 8.761167 29 C 6.288719 9.432127 12.290509 6.085631 7.868943 30 C 6.760602 10.321993 13.474520 7.278283 8.823951 31 C 8.184877 11.712504 14.733759 8.504473 10.063385 32 H 2.768284 2.331143 6.072166 3.303135 4.098503 33 H 3.261136 3.891391 7.435244 2.590808 2.072509 34 H 3.397848 2.307373 6.346021 3.353586 2.058720 35 H 4.381958 4.940844 6.925814 2.532377 5.190923 36 H 4.785822 3.887689 5.436320 3.108212 5.165038 37 H 3.827359 4.587129 7.058674 3.847814 5.932752 38 H 5.194575 4.597081 6.378886 0.976565 2.439139 39 H 6.458430 4.491148 4.495424 2.324012 3.848052 40 H 6.937981 2.569948 2.608206 5.837238 5.206008 41 H 8.352958 5.192142 2.596912 4.754211 5.443738 42 H 5.848572 3.434281 6.103441 4.875531 2.130447 43 H 2.445966 6.817210 11.105187 6.167402 6.684300 44 H 7.992480 6.362295 7.067376 4.607767 3.129189 45 H 4.428956 8.690636 12.663226 7.038994 7.970717 46 H 4.902952 7.453934 10.148896 3.994714 6.070527 47 H 6.771785 10.852923 14.524336 8.509203 9.661032 48 H 7.112743 9.913306 12.412265 6.247218 8.184903 6 7 8 9 10 6 N 0.000000 7 N 5.092300 0.000000 8 N 6.964012 2.252698 0.000000 9 N 7.608061 10.715222 12.712977 0.000000 10 C 3.229570 2.968585 4.488621 10.383752 0.000000 11 C 2.494130 4.447060 5.930200 10.045390 1.559987 12 C 3.586704 2.425758 3.605276 10.442210 1.545798 13 C 4.668031 3.408240 4.387528 11.822610 1.533409 14 C 3.018627 5.376448 7.010694 10.089103 2.550189 15 C 1.298440 4.884277 6.488799 8.867099 2.553412 16 C 5.519271 4.294609 4.660760 12.923657 2.574651 17 C 5.492828 3.688399 4.703474 12.212067 2.546860 18 C 1.376462 5.989090 7.757389 6.861162 4.435611 19 C 6.848412 5.213779 5.204473 14.218329 3.864263 20 C 6.827621 4.713328 5.240417 13.563892 3.841972 21 C 6.058449 2.196960 1.323613 12.298227 3.595595 22 C 2.314111 6.462323 7.935322 7.768691 4.806019 23 C 7.389578 5.363253 5.453456 14.486330 4.329343 24 C 2.452905 6.712794 8.613772 5.391855 5.547754 25 C 6.401691 1.322751 1.352608 11.758707 4.116785 26 C 3.741687 7.882524 9.673212 4.830587 6.831755 27 C 2.829619 6.537237 8.617619 4.831059 5.615813 28 C 4.876076 8.748003 10.606497 3.509191 7.933044 29 C 4.214214 7.552843 9.649521 3.509301 6.908863 30 C 5.069432 8.604404 10.599604 2.590983 7.970999 31 C 6.463753 9.739485 11.741079 1.162683 9.289235 32 H 3.327903 4.958424 6.082536 10.933902 2.142270 33 H 2.972983 2.731570 4.161739 9.470367 2.159785 34 H 4.068126 3.300862 3.916545 11.124257 2.193615 35 H 2.788638 5.287439 7.162407 9.305995 2.828685 36 H 4.056950 5.499421 6.960499 11.054369 2.765066 37 H 3.250614 6.380924 7.969914 10.127077 3.498954 38 H 3.786918 1.920744 4.051326 9.726628 1.931892 39 H 5.265267 3.538131 4.942892 11.509532 2.709164 40 H 7.581007 6.050221 5.759108 15.058638 4.726963 41 H 7.568672 5.289417 5.827188 13.971492 4.712005 42 H 6.409762 3.226000 2.152732 12.903752 4.005054 43 H 3.358082 7.318380 8.674432 7.739267 5.824239 44 H 7.104193 2.102347 2.149592 11.922229 4.950381 45 H 4.104684 8.280981 9.913581 5.632018 7.118957 46 H 2.449470 5.806458 7.966831 5.650505 4.839500 47 H 5.842389 9.691223 11.473464 3.492106 8.909911 48 H 4.843816 7.703008 9.860014 3.492355 7.239890 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.523967 2.526795 0.000000 14 C 1.529576 3.901845 3.065942 0.000000 15 C 1.504679 2.906473 3.870977 2.485837 0.000000 16 C 3.155353 3.098852 1.395162 3.812644 4.487471 17 C 3.569953 3.635965 1.396300 3.627299 4.915088 18 C 3.672087 4.451506 5.905319 4.274345 2.218571 19 C 4.435479 4.400598 2.450321 4.831383 5.825278 20 C 4.743805 4.800843 2.441131 4.680157 6.168107 21 C 4.896529 2.530886 3.611112 6.111746 5.431714 22 C 3.911130 4.574784 6.188514 4.755784 2.436485 23 C 5.069293 5.083309 2.796029 5.172802 6.526058 24 C 4.937874 5.578408 7.043069 5.325445 3.582180 25 C 5.634062 3.475014 4.213387 6.560827 6.142849 26 C 6.166613 6.709001 8.335626 6.601813 4.727018 27 C 5.219696 5.841559 7.061099 5.367807 4.121047 28 C 7.358439 7.841143 9.440532 7.675933 5.974536 29 C 6.581787 7.110332 8.331436 6.639288 5.505999 30 C 7.541437 8.021037 9.443492 7.696635 6.304730 31 C 8.915635 9.344534 10.742938 9.001931 7.714906 32 H 1.094323 2.811647 2.633932 2.149632 2.107636 33 H 2.798702 1.093063 3.463570 4.149869 2.579541 34 H 2.762539 1.089931 2.830354 4.230372 3.125314 35 H 2.165289 4.185335 3.536476 1.091014 2.743707 36 H 2.170689 4.235169 2.691609 1.092981 3.440829 37 H 2.162908 4.699203 4.007926 1.093022 2.718287 38 H 3.220231 2.409942 2.726266 3.782250 3.745664 39 H 3.761455 3.869899 2.130433 3.644739 4.942309 40 H 5.145287 5.085222 3.426313 5.606136 6.465796 41 H 5.628401 5.708524 3.426407 5.389001 7.025943 42 H 5.086894 2.870190 3.921754 6.387925 5.616272 43 H 4.945438 5.450125 7.189766 5.797257 3.496528 44 H 6.480952 4.458000 5.010021 7.275445 6.979047 45 H 6.352255 6.876295 8.600715 6.910613 4.856624 46 H 4.567851 5.249710 6.218147 4.605301 3.714312 47 H 8.297456 8.739496 10.423199 8.651857 6.870827 48 H 7.045912 7.548616 8.583294 6.967157 6.137428 16 17 18 19 20 16 C 0.000000 17 C 2.371167 0.000000 18 C 6.641220 6.812748 0.000000 19 C 1.384617 2.782696 7.999489 0.000000 20 C 2.758217 1.391151 8.147588 2.424702 0.000000 21 C 3.746602 4.289364 6.827863 4.504126 4.971606 22 C 6.657398 7.289370 1.372912 8.010404 8.556373 23 C 2.367556 2.385230 8.644645 1.386532 1.385684 24 C 7.916709 7.793623 1.469535 9.266266 9.161576 25 C 4.876748 4.315767 7.253517 5.542484 5.041744 26 C 9.127091 9.150015 2.509321 10.491578 10.515151 27 C 8.119914 7.577598 2.480890 9.418516 8.947000 28 C 10.323739 10.145147 3.778100 11.680199 11.522639 29 C 9.441176 8.746304 3.760245 10.722395 10.104824 30 C 10.469704 9.969441 4.270210 11.790249 11.341677 31 C 11.815276 11.187169 5.698490 13.121089 12.549272 32 H 2.737578 3.856560 4.305766 3.968381 4.823376 33 H 4.135819 4.487742 3.630756 5.466529 5.743318 34 H 2.891983 4.124502 4.789833 4.168310 5.118422 35 H 4.546712 3.836831 4.088185 5.564185 4.985335 36 H 3.345665 3.001753 5.341149 4.126515 3.840841 37 H 4.527189 4.629620 4.292584 5.488319 5.572725 38 H 4.014537 2.892925 4.928295 5.068145 4.212494 39 H 3.351927 1.084160 6.603700 3.866796 2.148042 40 H 2.152430 3.866085 8.652060 1.083443 3.410892 41 H 3.842261 2.165444 8.915369 3.400480 1.084129 42 H 3.679311 4.785490 7.101262 4.365577 5.347845 43 H 7.575992 8.328374 2.219540 8.918627 9.582402 44 H 5.762124 4.862927 7.957657 6.322675 5.493593 45 H 9.248000 9.539891 2.743023 10.615946 10.880042 46 H 7.359365 6.620098 2.668488 8.612175 7.977024 47 H 11.253857 11.174192 4.653637 12.619531 12.550780 48 H 9.782672 8.830674 4.628010 11.008406 10.154994 21 22 23 24 25 21 C 0.000000 22 C 6.869049 0.000000 23 C 5.043046 8.846744 0.000000 24 C 7.827694 2.536854 9.798506 0.000000 25 C 2.089304 7.656834 5.590525 7.954519 0.000000 26 C 8.872981 3.024291 11.099099 1.402844 9.074165 27 C 7.995250 3.773921 9.758864 1.402367 7.768651 28 C 9.914763 4.407052 12.203669 2.424235 9.903682 29 C 9.134682 4.955312 10.993031 2.425090 8.717818 30 C 10.037591 5.214317 12.160546 2.800872 9.745260 31 C 11.266293 6.618903 13.430706 4.229172 10.824962 32 H 4.931842 4.211140 4.841774 5.685592 6.023326 33 H 3.200483 3.816882 6.125927 4.662199 3.870659 34 H 2.644192 4.600490 5.108465 6.057582 4.134351 35 H 6.395793 4.865351 5.720449 4.889268 6.516038 36 H 6.131326 5.779700 4.309962 6.389631 6.561614 37 H 6.992821 4.636350 5.928074 5.349049 7.579912 38 H 3.676782 5.657090 5.114969 5.623897 3.138976 39 H 4.676973 7.271035 3.372181 7.415200 4.260546 40 H 5.015146 8.512701 2.162152 9.982628 6.291137 41 H 5.757065 9.428170 2.144674 9.832654 5.507430 42 H 1.081201 6.936556 5.142574 8.215980 3.149104 43 H 7.602902 1.080710 9.818386 2.946429 8.460160 44 H 3.135087 8.475820 6.176327 8.518289 1.081468 45 H 9.022411 2.727416 11.342105 2.164533 9.450239 46 H 7.389928 4.038925 8.854378 2.146455 7.056484 47 H 10.767816 5.066856 13.193602 3.407382 10.817365 48 H 9.463468 5.897345 11.146803 3.408580 8.821093 26 27 28 29 30 26 C 0.000000 27 C 2.414214 0.000000 28 C 1.384424 2.788240 0.000000 29 C 2.789336 1.385290 2.427088 0.000000 30 C 2.411000 2.410200 1.402412 1.401263 0.000000 31 C 3.716309 3.716483 2.451545 2.451442 1.428300 32 H 6.804034 6.139817 8.071921 7.518427 8.388936 33 H 5.737092 4.981395 6.842554 6.220469 7.055298 34 H 7.081213 6.523921 8.303842 7.832684 8.640535 35 H 6.227053 4.676243 7.166684 5.862612 7.014728 36 H 7.683378 6.356154 8.741791 7.595823 8.707973 37 H 6.508550 5.537967 7.604210 6.788026 7.730345 38 H 6.945191 5.287476 7.803521 6.365822 7.555117 39 H 8.801195 7.020006 9.688423 8.096284 9.379028 40 H 11.149205 10.243041 12.386690 11.574326 12.586375 41 H 11.211691 9.487083 12.146036 10.566775 11.856915 42 H 9.192708 8.543957 10.314532 9.738971 10.567665 43 H 2.916709 4.319451 4.251702 5.318931 5.294698 44 H 9.637414 8.182687 10.355693 9.011223 10.071901 45 H 1.084878 3.403982 2.130254 3.874116 3.387707 46 H 3.392757 1.084134 3.872298 2.146934 3.396695 47 H 2.146344 3.872935 1.084705 3.409657 2.159136 48 H 3.874172 2.147985 3.409804 1.084845 2.157949 31 32 33 34 35 31 C 0.000000 32 H 9.788898 0.000000 33 H 8.373693 3.254966 0.000000 34 H 10.003031 2.599617 1.779313 0.000000 35 H 8.255933 3.058806 4.263245 4.741979 0.000000 36 H 9.986514 2.497085 4.715649 4.521784 1.776233 37 H 9.038302 2.474296 4.856196 4.870789 1.774236 38 H 8.723989 4.031660 2.596177 3.461111 3.486144 39 H 10.528046 4.316536 4.525232 4.583909 3.534375 40 H 13.943940 4.493363 6.144547 4.648636 6.434648 41 H 13.001353 5.803224 6.596489 6.118724 5.546897 42 H 11.842422 4.892755 3.583213 2.543203 6.828890 43 H 6.628515 5.144111 4.653606 5.379518 5.922824 44 H 11.055295 6.954733 4.765169 5.186556 7.111002 45 H 4.579802 6.834873 5.921576 7.087013 6.696048 46 H 4.595416 5.573863 4.510746 6.028330 3.812300 47 H 2.674573 8.948924 7.721977 9.136865 8.188295 48 H 2.674494 8.048553 6.722998 8.365499 6.076028 36 37 38 39 40 36 H 0.000000 37 H 1.772468 0.000000 38 H 3.984337 4.817268 0.000000 39 H 3.162331 4.702738 2.407008 0.000000 40 H 4.929190 6.132840 6.046771 4.950149 0.000000 41 H 4.512831 6.280378 4.761642 2.498890 4.299225 42 H 6.395305 7.166490 4.507345 5.348062 4.656521 43 H 6.816226 5.598978 6.649716 8.331061 9.353208 44 H 7.245001 8.325993 3.662314 4.641707 7.106218 45 H 7.996817 6.727429 7.460013 9.303197 11.184692 46 H 5.521829 4.919586 4.392111 6.006328 9.488976 47 H 9.729075 8.521063 8.828269 10.744146 13.288095 48 H 7.839331 7.196378 6.464491 8.074843 11.918049 41 42 43 44 45 41 H 0.000000 42 H 6.222968 0.000000 43 H 10.473291 7.597997 0.000000 44 H 5.768565 4.166422 9.281338 0.000000 45 H 11.648671 9.219655 2.253438 10.096023 0.000000 46 H 8.470124 8.002380 4.791485 7.445178 4.296637 47 H 13.196119 11.120169 4.700035 11.276580 2.452775 48 H 10.512162 10.156557 6.341018 8.996516 4.958927 46 47 48 46 H 0.000000 47 H 4.957000 0.000000 48 H 2.479961 4.305377 0.000000 Symmetry turned off 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 0.0624302 0.0596320 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6476002449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000002 -0.000069 0.000022 Rot= 1.000000 -0.000031 -0.000004 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2853 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3381 2815. Error on total polarization charges = 0.01056 SCF Done: E(RPBE1PBE) = -1793.75106975 A.U. after 7 cycles NFock= 7 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 -0.000017799 -0.000002657 -0.000043197 2 9 0.000005460 -0.000000790 -0.000009517 3 9 -0.000024611 -0.000002126 -0.000003493 4 8 0.000003826 -0.000006274 -0.000020006 5 7 -0.000003499 0.000029913 0.000065898 6 7 0.000015533 0.000001362 0.000015315 7 7 -0.000005222 0.000004831 0.000000972 8 7 0.000031639 -0.000002765 -0.000009226 9 7 -0.000025020 -0.000011189 0.000019901 10 6 0.000009187 -0.000041779 0.000031475 11 6 -0.000003912 0.000034010 -0.000011657 12 6 -0.000004725 -0.000009617 -0.000025956 13 6 -0.000007770 0.000004878 -0.000040529 14 6 -0.000003766 -0.000001222 -0.000003092 15 6 0.000004446 -0.000002406 0.000033121 16 6 0.000011551 -0.000005674 0.000034841 17 6 0.000016667 0.000004827 0.000017507 18 6 -0.000016792 0.000008417 -0.000015749 19 6 -0.000023261 0.000001534 -0.000020575 20 6 -0.000027816 -0.000006822 0.000004045 21 6 -0.000001431 -0.000042134 -0.000032869 22 6 0.000011874 -0.000009241 0.000010116 23 6 0.000045306 0.000010471 0.000008893 24 6 0.000005425 -0.000004251 -0.000007650 25 6 -0.000020006 0.000013167 0.000007587 26 6 0.000004380 0.000012013 -0.000020481 27 6 -0.000005002 -0.000009127 0.000011057 28 6 -0.000030413 -0.000005804 -0.000011056 29 6 0.000011802 -0.000001493 0.000016631 30 6 0.000002582 -0.000003974 0.000010685 31 6 0.000032903 0.000025044 -0.000041311 32 1 0.000002401 -0.000011531 0.000007332 33 1 0.000002714 -0.000002425 0.000000185 34 1 -0.000001363 -0.000004439 0.000011940 35 1 -0.000003065 0.000004062 0.000000915 36 1 -0.000006225 0.000001458 -0.000005774 37 1 0.000001209 -0.000002464 -0.000007150 38 1 0.000003621 0.000018545 -0.000003975 39 1 0.000002524 0.000003323 0.000003920 40 1 0.000005694 -0.000001673 0.000002702 41 1 0.000002213 0.000004785 0.000003840 42 1 -0.000003343 0.000007851 0.000012384 43 1 0.000002246 -0.000006134 -0.000005310 44 1 -0.000002331 0.000005054 0.000007926 45 1 0.000001141 -0.000003592 0.000008071 46 1 -0.000002186 0.000003248 -0.000004080 47 1 0.000003911 -0.000001087 -0.000000992 48 1 -0.000000695 0.000003897 -0.000003617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065898 RMS 0.000016070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036152 RMS 0.000008226 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= -9.64D-08 DEPred=-8.38D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.97D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00095 0.00318 0.00373 0.00460 0.00719 Eigenvalues --- 0.00816 0.01005 0.01291 0.01509 0.01685 Eigenvalues --- 0.01727 0.01800 0.01964 0.02001 0.02062 Eigenvalues --- 0.02073 0.02136 0.02142 0.02170 0.02178 Eigenvalues --- 0.02181 0.02182 0.02196 0.02211 0.02215 Eigenvalues --- 0.02238 0.02245 0.02270 0.02275 0.02283 Eigenvalues --- 0.02407 0.02510 0.02557 0.02756 0.02887 Eigenvalues --- 0.03537 0.03898 0.04886 0.04944 0.05389 Eigenvalues --- 0.05622 0.05695 0.05832 0.05898 0.06243 Eigenvalues --- 0.06801 0.08034 0.08684 0.09375 0.12764 Eigenvalues --- 0.14680 0.15881 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16047 0.16083 0.16205 0.16336 0.17103 Eigenvalues --- 0.17787 0.18912 0.20652 0.21990 0.22331 Eigenvalues --- 0.22668 0.23387 0.23542 0.23848 0.24188 Eigenvalues --- 0.24340 0.24779 0.24840 0.24983 0.24996 Eigenvalues --- 0.25041 0.25189 0.25492 0.25961 0.26223 Eigenvalues --- 0.27604 0.27989 0.29254 0.29982 0.30845 Eigenvalues --- 0.31871 0.33431 0.33711 0.34365 0.34453 Eigenvalues --- 0.34485 0.34498 0.34718 0.34785 0.35205 Eigenvalues --- 0.35397 0.35405 0.35472 0.35479 0.35535 Eigenvalues --- 0.35615 0.35661 0.35855 0.35918 0.36010 Eigenvalues --- 0.36439 0.41213 0.41681 0.42375 0.42826 Eigenvalues --- 0.43097 0.43345 0.45348 0.46320 0.46490 Eigenvalues --- 0.46772 0.47089 0.47550 0.47636 0.47810 Eigenvalues --- 0.48114 0.48808 0.49329 0.50282 0.52494 Eigenvalues --- 0.53349 0.54777 0.56932 0.60655 0.61031 Eigenvalues --- 0.64138 0.66421 1.27937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.13645788D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.54451 -1.18274 -0.25572 -0.10605 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00206102 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30154 -0.00004 0.00025 -0.00014 0.00011 3.30165 R2 3.23253 0.00001 -0.00009 0.00004 -0.00006 3.23247 R3 2.55175 -0.00001 0.00006 -0.00003 0.00004 2.55179 R4 2.53086 0.00002 -0.00003 0.00004 0.00001 2.53087 R5 2.65403 0.00003 -0.00015 0.00009 -0.00006 2.65397 R6 1.84544 0.00002 -0.00005 0.00004 -0.00001 1.84543 R7 2.55024 0.00002 -0.00005 0.00002 -0.00002 2.55022 R8 2.73660 0.00002 -0.00002 0.00003 0.00001 2.73662 R9 2.53382 -0.00002 0.00002 -0.00003 -0.00001 2.53381 R10 2.45370 -0.00000 -0.00007 0.00002 -0.00005 2.45365 R11 2.60114 -0.00002 0.00011 -0.00005 0.00006 2.60119 R12 2.49964 0.00000 -0.00004 0.00002 -0.00002 2.49961 R13 2.50127 0.00001 -0.00000 0.00000 -0.00000 2.50127 R14 2.55606 -0.00003 0.00009 -0.00006 0.00003 2.55609 R15 2.19715 -0.00003 0.00002 -0.00002 -0.00000 2.19715 R16 2.94795 -0.00002 0.00005 -0.00007 -0.00002 2.94793 R17 2.92113 0.00001 -0.00004 0.00002 -0.00002 2.92111 R18 2.89772 -0.00001 -0.00003 0.00000 -0.00002 2.89770 R19 2.89048 0.00000 -0.00002 0.00001 -0.00001 2.89047 R20 2.84343 -0.00000 -0.00003 0.00000 -0.00003 2.84340 R21 2.06797 0.00001 -0.00001 0.00001 0.00001 2.06798 R22 2.06559 0.00000 0.00001 -0.00000 0.00001 2.06560 R23 2.05967 0.00001 -0.00001 0.00002 0.00001 2.05968 R24 2.63647 0.00000 -0.00010 0.00004 -0.00007 2.63641 R25 2.63862 -0.00002 0.00009 -0.00005 0.00004 2.63866 R26 2.06172 -0.00000 0.00001 -0.00001 0.00001 2.06172 R27 2.06543 0.00001 0.00001 0.00001 0.00002 2.06545 R28 2.06551 0.00000 0.00001 -0.00000 0.00001 2.06552 R29 2.61655 0.00001 0.00005 -0.00000 0.00005 2.61659 R30 2.62889 0.00001 -0.00006 0.00003 -0.00003 2.62886 R31 2.04877 0.00000 -0.00001 0.00000 -0.00000 2.04876 R32 2.59443 0.00001 -0.00003 0.00002 -0.00001 2.59441 R33 2.77702 0.00000 -0.00004 0.00002 -0.00003 2.77699 R34 2.62017 -0.00001 -0.00005 0.00000 -0.00005 2.62011 R35 2.04741 -0.00000 -0.00001 0.00000 -0.00001 2.04740 R36 2.61856 -0.00001 0.00007 -0.00003 0.00004 2.61860 R37 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04225 -0.00000 -0.00000 -0.00000 -0.00001 2.04224 R40 2.65099 -0.00001 0.00001 -0.00000 0.00000 2.65099 R41 2.65009 -0.00001 -0.00001 -0.00001 -0.00002 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61618 -0.00001 0.00004 -0.00003 0.00001 2.61619 R44 2.05012 0.00001 -0.00001 0.00002 0.00001 2.05013 R45 2.61782 0.00001 0.00000 0.00000 0.00001 2.61783 R46 2.04872 0.00000 0.00001 0.00000 0.00001 2.04872 R47 2.65017 -0.00001 -0.00003 0.00000 -0.00003 2.65015 R48 2.04979 0.00000 -0.00002 0.00001 -0.00001 2.04979 R49 2.64800 -0.00001 0.00001 -0.00001 -0.00001 2.64800 R50 2.05006 0.00000 -0.00002 0.00001 -0.00001 2.05005 R51 2.69910 0.00002 0.00000 0.00002 0.00002 2.69912 A1 1.56377 0.00000 -0.00004 0.00002 -0.00003 1.56374 A2 1.86905 0.00002 0.00012 0.00006 0.00018 1.86923 A3 2.09783 -0.00001 -0.00004 -0.00003 -0.00007 2.09776 A4 1.91099 -0.00001 0.00003 -0.00003 -0.00000 1.91099 A5 2.27369 0.00002 0.00003 0.00005 0.00008 2.27377 A6 1.95550 0.00000 0.00006 -0.00002 0.00004 1.95554 A7 1.79355 0.00001 0.00001 0.00001 0.00002 1.79356 A8 1.79145 0.00002 -0.00002 0.00000 -0.00001 1.79144 A9 1.87372 -0.00000 0.00007 -0.00001 0.00006 1.87378 A10 1.90482 0.00001 0.00012 0.00003 0.00015 1.90497 A11 1.93166 0.00000 -0.00004 0.00001 -0.00003 1.93163 A12 1.91949 0.00001 -0.00013 0.00006 -0.00007 1.91943 A13 1.90859 -0.00000 -0.00004 -0.00002 -0.00005 1.90854 A14 1.92491 -0.00001 0.00002 -0.00007 -0.00005 1.92486 A15 1.94183 -0.00001 0.00007 -0.00008 -0.00001 1.94182 A16 1.96944 0.00000 0.00003 0.00003 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-0.00002 0.00042 D114 -3.13994 -0.00000 -0.00007 0.00001 -0.00006 -3.14000 D115 3.14016 -0.00000 0.00002 -0.00002 0.00000 3.14017 D116 -0.00022 -0.00000 -0.00004 0.00000 -0.00003 -0.00026 D117 -0.00068 -0.00000 0.00007 -0.00003 0.00004 -0.00065 D118 -3.14101 -0.00000 0.00002 -0.00005 -0.00003 -3.14103 D119 3.13770 0.00000 0.00018 -0.00001 0.00017 3.13788 D120 -0.00262 0.00000 0.00013 -0.00002 0.00011 -0.00251 D121 0.00155 -0.00000 -0.00011 0.00003 -0.00008 0.00147 D122 -3.14131 0.00000 -0.00006 0.00005 -0.00002 -3.14133 D123 -3.14124 -0.00000 -0.00005 0.00001 -0.00004 -3.14129 D124 -0.00092 0.00000 -0.00001 0.00003 0.00002 -0.00090 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.012975 0.000006 NO RMS Displacement 0.002061 0.000004 NO Predicted change in Energy=-1.015237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.691831 2.572144 2 9 0 -3.566663 -1.124727 1.733258 3 9 0 -6.996788 -1.101698 -1.443732 4 8 0 -0.862486 0.285763 -1.251251 5 7 0 -2.133474 2.035337 0.728383 6 7 0 1.549945 -1.021404 0.233927 7 7 0 -1.829793 2.735521 -0.384592 8 7 0 -3.509628 3.736255 0.734036 9 7 0 8.650630 0.929292 -1.678553 10 6 0 -1.554141 -0.209830 -0.133937 11 6 0 -0.884933 -1.561017 0.266040 12 6 0 -1.433602 0.803280 1.027327 13 6 0 -3.028955 -0.454612 -0.474984 14 6 0 -0.803087 -2.514063 -0.927524 15 6 0 0.479066 -1.379652 0.874828 16 6 0 -3.962840 -0.896096 0.462741 17 6 0 -3.505041 -0.244805 -1.770759 18 6 0 2.650908 -0.965316 1.058223 19 6 0 -5.297243 -1.120857 0.169335 20 6 0 -4.835740 -0.456795 -2.116521 21 6 0 -3.136474 2.642340 1.379061 22 6 0 2.403222 -1.297104 2.367206 23 6 0 -5.710814 -0.891801 -1.134078 24 6 0 3.946631 -0.566899 0.490899 25 6 0 -2.685010 3.743531 -0.338132 26 6 0 5.123881 -0.587021 1.253561 27 6 0 4.016474 -0.154026 -0.847482 28 6 0 6.334123 -0.203011 0.701749 29 6 0 5.221727 0.231594 -1.411133 30 6 0 6.389745 0.209941 -0.637316 31 6 0 7.636108 0.606399 -1.211314 32 1 0 -1.526920 -2.006835 1.031969 33 1 0 -0.376366 1.034118 1.181469 34 1 0 -1.851332 0.403234 1.951137 35 1 0 -0.148150 -2.102241 -1.696794 36 1 0 -1.794195 -2.677551 -1.358339 37 1 0 -0.403069 -3.479827 -0.608156 38 1 0 -1.063439 1.239388 -1.313567 39 1 0 -2.797801 0.087419 -2.522316 40 1 0 -5.985451 -1.462246 0.933314 41 1 0 -5.192811 -0.290878 -3.126622 42 1 0 -3.550089 2.263018 2.303202 43 1 0 3.085963 -1.327330 3.204391 44 1 0 -2.704735 4.506506 -1.104324 45 1 0 5.101983 -0.910847 2.288755 46 1 0 3.107262 -0.139361 -1.437798 47 1 0 7.238639 -0.223213 1.300098 48 1 0 5.264857 0.550775 -2.447058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435301 0.000000 3 F 8.747087 4.675420 0.000000 4 O 4.597194 4.267242 6.292198 0.000000 5 N 5.061060 3.612452 6.181496 2.931786 0.000000 6 N 2.560125 5.332761 8.710202 3.119979 4.812040 7 N 5.916657 4.733236 6.522566 2.772742 1.349516 8 N 7.141429 4.962948 6.348917 4.780650 2.187911 9 N 9.345315 12.849969 15.780423 9.544428 11.104665 10 C 3.851649 2.893734 5.668632 1.404418 2.473863 11 C 2.830751 3.087839 6.363101 2.390245 3.834889 12 C 3.658787 2.960659 6.378410 2.405393 1.448155 13 C 5.010745 2.369497 4.135323 2.417505 2.906857 14 C 3.916694 4.080118 6.373631 2.819106 5.020856 15 C 1.747158 4.143647 7.832073 3.015556 4.302204 16 C 5.225688 1.350349 3.589115 3.734536 3.465609 17 C 6.250828 3.613336 3.610195 2.744902 3.650473 18 C 2.535255 6.256138 9.967768 4.386662 5.657121 19 C 6.533516 2.332548 2.343247 4.864536 4.503723 20 C 7.397715 4.108223 2.353438 4.133622 4.648274 21 C 5.943472 3.808060 6.073550 4.200359 1.340837 22 C 1.710551 6.005925 10.145030 5.124798 5.862808 23 C 7.492508 3.587932 1.339280 4.990659 4.983398 24 C 3.975663 7.635719 11.125971 5.185531 6.617833 25 C 7.058505 5.363572 6.579515 4.013918 2.087959 26 C 4.698612 8.720367 12.427828 6.547704 7.734454 27 C 4.971793 8.068857 11.070029 4.915353 6.715544 28 C 6.072941 9.996956 13.532329 7.472904 8.758488 29 C 6.288796 9.431999 12.291087 6.086554 7.869562 30 C 6.760705 10.321386 13.474790 7.278566 8.822838 31 C 8.184998 11.711933 14.734085 8.504734 10.062258 32 H 2.768136 2.330337 6.071888 3.303116 4.098686 33 H 3.261421 3.891411 7.435279 2.591230 2.072475 34 H 3.398485 2.307487 6.345524 3.353640 2.058759 35 H 4.381968 4.940346 6.925963 2.532064 5.190621 36 H 4.785491 3.887271 5.436688 3.108180 5.165349 37 H 3.826784 4.586616 7.059094 3.847636 5.932762 38 H 5.194691 4.597642 6.379832 0.976558 2.438867 39 H 6.458855 4.491142 4.495423 2.323874 3.847436 40 H 6.937221 2.569896 2.608284 5.837177 5.206996 41 H 8.353052 5.192119 2.596898 4.754077 5.443517 42 H 5.849518 3.435394 6.102505 4.875129 2.130420 43 H 2.445874 6.816356 11.104856 6.168069 6.684360 44 H 7.992583 6.364399 7.070281 4.607617 3.129190 45 H 4.429099 8.689059 12.662865 7.038353 7.966593 46 H 4.902999 7.454382 10.149776 3.996803 6.073465 47 H 6.771844 10.851493 14.524039 8.508623 9.657350 48 H 7.112808 9.913531 12.413109 6.248561 8.186737 6 7 8 9 10 6 N 0.000000 7 N 5.091138 0.000000 8 N 6.963096 2.252696 0.000000 9 N 7.608057 10.713360 12.711078 0.000000 10 C 3.229447 2.968823 4.488752 10.383679 0.000000 11 C 2.494162 4.447057 5.930357 10.045399 1.559976 12 C 3.586155 2.425704 3.605309 10.441714 1.545787 13 C 4.667990 3.409268 4.388182 11.822710 1.533396 14 C 3.018900 5.376527 7.010893 10.089277 2.550167 15 C 1.298413 4.883812 6.488606 8.867099 2.553433 16 C 5.518955 4.296104 4.662369 12.923499 2.574649 17 C 5.493155 3.689208 4.703494 12.212589 2.546844 18 C 1.376491 5.987871 7.756421 6.861207 4.435588 19 C 6.848214 5.215524 5.206341 14.218332 3.864292 20 C 6.827911 4.714465 5.240794 13.564485 3.841943 21 C 6.057795 2.196945 1.323613 12.297128 3.595528 22 C 2.314081 6.461647 7.934970 7.768855 4.806101 23 C 7.389645 5.364841 5.454720 14.486681 4.329353 24 C 2.452899 6.711151 8.612320 5.391912 5.547649 25 C 6.400524 1.322738 1.352624 11.756420 4.116992 26 C 3.741840 7.878859 9.669442 4.830575 6.831062 27 C 2.829410 6.537782 8.618451 4.831113 5.616406 28 C 4.876165 8.744407 10.602750 3.509152 7.932411 29 C 4.214049 7.552971 9.649920 3.509369 6.909303 30 C 5.069412 8.602513 10.597786 2.590993 7.970880 31 C 6.463734 9.737552 11.739158 1.162681 9.289115 32 H 3.327919 4.958662 6.083008 10.933906 2.142267 33 H 2.972151 2.731258 4.161619 9.469814 2.159828 34 H 4.067811 3.300857 3.916671 11.123965 2.193560 35 H 2.789161 5.287130 7.162157 9.306399 2.828524 36 H 4.057266 5.500073 6.961153 11.054693 2.765218 37 H 3.250724 6.380915 7.970196 10.126971 3.498961 38 H 3.786251 1.920601 4.051032 9.725869 1.931981 39 H 5.265858 3.538269 4.942118 11.510312 2.709133 40 H 7.580612 6.052075 5.761408 15.058426 4.726952 41 H 7.569129 5.290341 5.827142 13.972351 4.711968 42 H 6.409343 3.225975 2.152753 12.903129 4.004802 43 H 3.358065 7.317939 8.674352 7.739574 5.824415 44 H 7.102887 2.102361 2.149583 11.919334 4.950691 45 H 4.105060 8.276009 9.908207 5.631922 7.117925 46 H 2.449062 5.809364 7.969975 5.650567 4.840837 47 H 5.842522 9.686524 11.468350 3.492041 8.908963 48 H 4.843553 7.704606 9.861959 3.492468 7.240704 11 12 13 14 15 11 C 0.000000 12 C 2.543716 0.000000 13 C 2.523901 2.526733 0.000000 14 C 1.529572 3.901763 3.066043 0.000000 15 C 1.504662 2.906328 3.870904 2.485815 0.000000 16 C 3.155047 3.098981 1.395127 3.812439 4.487112 17 C 3.570143 3.635743 1.396320 3.627827 4.915293 18 C 3.672136 4.451079 5.905284 4.274563 2.218605 19 C 4.435264 4.400702 2.450339 4.831310 5.824983 20 C 4.743920 4.800637 2.441132 4.680636 6.168225 21 C 4.896577 2.530936 3.611115 6.111753 5.431648 22 C 3.911076 4.574725 6.188407 4.755697 2.436470 23 C 5.069251 5.083259 2.796053 5.173025 6.525972 24 C 4.937899 5.577818 7.043034 5.325711 3.582175 25 C 5.634139 3.474993 4.214430 6.560983 6.142446 26 C 6.166824 6.707064 8.335114 6.602998 4.727157 27 C 5.219516 5.842488 7.061669 5.366969 4.120895 28 C 7.358587 7.839399 9.440086 7.676931 5.974625 29 C 6.581615 7.110999 8.331926 6.638592 5.505867 30 C 7.541438 8.020463 9.443510 7.696834 6.304722 31 C 8.915627 9.343977 10.742974 9.002102 7.714898 32 H 1.094326 2.811668 2.633707 2.149611 2.107613 33 H 2.798459 1.093066 3.463579 4.149642 2.579162 34 H 2.762564 1.089935 2.829974 4.230381 3.125360 35 H 2.165292 4.185125 3.536458 1.091017 2.743861 36 H 2.170717 4.235282 2.691915 1.092989 3.440827 37 H 2.162925 4.699128 4.008109 1.093027 2.718112 38 H 3.220138 2.409771 2.726923 3.782223 3.745366 39 H 3.761825 3.869556 2.130445 3.645539 4.942746 40 H 5.144929 5.085349 3.426296 5.605884 6.465309 41 H 5.628607 5.708251 3.426407 5.389644 7.026180 42 H 5.086878 2.870229 3.921149 6.387810 5.616350 43 H 4.945355 5.450282 7.189691 5.797048 3.496501 44 H 6.481080 4.457981 5.011374 7.275707 6.978573 45 H 6.352737 6.873376 8.599916 6.912641 4.856989 46 H 4.567471 5.252129 6.219289 4.603306 3.714024 47 H 8.297675 8.737038 10.422472 8.653303 6.870956 48 H 7.045600 7.550130 8.584124 6.965786 6.137204 16 17 18 19 20 16 C 0.000000 17 C 2.371135 0.000000 18 C 6.640862 6.813074 0.000000 19 C 1.384642 2.782700 7.999213 0.000000 20 C 2.758176 1.391134 8.147852 2.424686 0.000000 21 C 3.747407 4.288684 6.827292 4.504888 4.971040 22 C 6.656917 7.289558 1.372905 8.009923 8.556431 23 C 2.367543 2.385247 8.644651 1.386503 1.385706 24 C 7.916369 7.793988 1.469521 9.266039 9.161922 25 C 4.878564 4.316444 7.252245 5.544686 5.042920 26 C 9.126305 9.149968 2.509355 10.490965 10.515155 27 C 8.120149 7.578514 2.480862 9.418811 8.947840 28 C 10.323030 10.145156 3.778129 11.679665 11.522713 29 C 9.441365 8.747157 3.760243 10.722673 10.105647 30 C 10.469454 9.969868 4.270244 11.790139 11.342138 31 C 11.815057 11.187615 5.698536 13.121020 12.549772 32 H 2.737055 3.856552 4.305775 3.967925 4.823267 33 H 4.135831 4.487750 3.630057 5.466567 5.743307 34 H 2.891721 4.123980 4.789612 4.167970 5.117830 35 H 4.546454 3.837219 4.088697 5.564055 4.985696 36 H 3.345584 3.002554 5.341391 4.126551 3.841561 37 H 4.527081 4.630252 4.292593 5.488367 5.573371 38 H 4.015233 2.893661 4.927726 5.069009 4.213316 39 H 3.351893 1.084158 6.604312 3.866797 2.148030 40 H 2.152422 3.866084 8.651545 1.083440 3.410904 41 H 3.842218 2.165423 8.915813 3.400456 1.084127 42 H 3.679357 4.784179 7.101019 4.365381 5.346424 43 H 7.575503 8.328584 2.219542 8.918091 9.582449 44 H 5.764255 4.864111 7.956152 6.325386 5.495460 45 H 9.246922 9.539608 2.743164 10.615081 10.879843 46 H 7.360098 6.621520 2.668442 8.612892 7.978265 47 H 11.252869 11.173955 4.653654 12.618744 12.550636 48 H 9.783188 8.831842 4.627987 11.008988 10.156108 21 22 23 24 25 21 C 0.000000 22 C 6.869053 0.000000 23 C 5.043139 8.846516 0.000000 24 C 7.826777 2.536895 9.798590 0.000000 25 C 2.089304 7.656172 5.592434 7.952721 0.000000 26 C 8.870062 3.024303 11.098844 1.402846 9.070058 27 C 7.996363 3.774047 9.759436 1.402358 7.769188 28 C 9.911962 4.407127 12.203492 2.424251 9.899561 29 C 9.135448 4.955475 10.993600 2.425116 8.717885 30 C 10.036493 5.214470 12.160762 2.800920 9.743046 31 C 11.265151 6.619080 13.430969 4.229232 10.822640 32 H 4.932137 4.211009 4.841491 5.685590 6.023708 33 H 3.200565 3.816632 6.125950 4.661378 3.870393 34 H 2.644326 4.600597 5.107961 6.057213 4.134411 35 H 6.395468 4.865578 5.720581 4.889837 6.515724 36 H 6.131583 5.779588 4.310348 6.389962 6.562367 37 H 6.992958 4.635982 5.928460 5.349108 7.580043 38 H 3.676411 5.656821 5.115885 5.623129 3.138741 39 H 4.675795 7.271518 3.372198 7.415859 4.260344 40 H 5.016272 8.511942 2.162161 9.982166 6.293615 41 H 5.756168 9.428381 2.144684 9.833211 5.508284 42 H 1.081203 6.936893 5.141645 8.215454 3.149115 43 H 7.603213 1.080707 9.818111 2.946531 8.459742 44 H 3.135078 8.474942 6.178925 8.516152 1.081467 45 H 9.018030 2.727391 11.341638 2.164584 9.444630 46 H 7.393024 4.039071 8.855331 2.146439 7.059500 47 H 10.763856 5.066874 13.193201 3.407380 10.811922 48 H 9.465527 5.897521 11.147659 3.408593 8.822791 26 27 28 29 30 26 C 0.000000 27 C 2.414170 0.000000 28 C 1.384430 2.788192 0.000000 29 C 2.789318 1.385294 2.427051 0.000000 30 C 2.411011 2.410198 1.402397 1.401259 0.000000 31 C 3.716334 3.716500 2.451554 2.451457 1.428312 32 H 6.804273 6.139582 8.072102 7.518215 8.388933 33 H 5.734633 4.982507 6.840416 6.221276 7.054608 34 H 7.079606 6.524872 8.302420 7.833420 8.640185 35 H 6.228547 4.675571 7.167981 5.862079 7.015180 36 H 7.684538 6.355552 8.742818 7.595333 8.708293 37 H 6.510107 5.536297 7.605467 6.786585 7.730301 38 H 6.943260 5.288134 7.801663 6.366198 7.554272 39 H 8.801430 7.021233 9.688704 8.097428 9.379725 40 H 11.148356 10.243105 12.385928 11.574384 12.586046 41 H 11.211951 9.488105 12.146372 10.567804 11.857616 42 H 9.190334 8.545279 10.312304 9.740006 10.567027 43 H 2.916661 4.319742 4.251807 5.319285 5.294987 44 H 9.632802 8.182981 10.350962 9.010982 10.069167 45 H 1.084883 3.403982 2.130209 3.874104 3.387682 46 H 3.392722 1.084138 3.872253 2.146923 3.396686 47 H 2.146327 3.872884 1.084702 3.409627 2.159124 48 H 3.874149 2.147987 3.409766 1.084840 2.157940 31 32 33 34 35 31 C 0.000000 32 H 9.788892 0.000000 33 H 8.373058 3.254769 0.000000 34 H 10.002694 2.599721 1.779305 0.000000 35 H 8.256337 3.058800 4.263007 4.741902 0.000000 36 H 9.986820 2.496972 4.715649 4.521850 1.776232 37 H 9.038219 2.474421 4.855838 4.870894 1.774221 38 H 8.723145 4.031665 2.596037 3.460956 3.485843 39 H 10.528748 4.316710 4.525219 4.583374 3.535074 40 H 13.943658 4.492751 6.144530 4.648325 6.434373 41 H 13.002103 5.803201 6.596469 6.118080 5.547436 42 H 11.841757 4.892944 3.583434 2.543329 6.828517 43 H 6.628845 5.143913 4.653641 5.379813 5.922972 44 H 11.052390 6.955186 4.764832 5.186615 7.110744 45 H 4.579772 6.835427 5.917878 7.084447 6.698352 46 H 4.595422 5.573406 4.513677 6.030501 3.810208 47 H 2.674589 8.949202 7.719019 9.134760 8.190040 48 H 2.674507 8.048183 6.724822 8.366961 6.074705 36 37 38 39 40 36 H 0.000000 37 H 1.772471 0.000000 38 H 3.984774 4.817124 0.000000 39 H 3.163404 4.703615 2.407513 0.000000 40 H 4.929023 6.132680 6.047603 4.950147 0.000000 41 H 4.513715 6.281218 4.762415 2.498873 4.299239 42 H 6.395254 7.166590 4.506913 5.346475 4.656735 43 H 6.815978 5.598402 6.649627 8.331589 9.352356 44 H 7.245983 8.326185 3.662198 4.641949 7.109224 45 H 7.998738 6.730330 7.457391 9.303200 11.183580 46 H 5.520236 4.916242 4.394444 6.008110 9.489449 47 H 9.730527 8.523066 8.825811 10.744183 13.287072 48 H 7.838215 7.193935 6.465781 8.076313 11.918415 41 42 43 44 45 41 H 0.000000 42 H 6.221247 0.000000 43 H 10.473493 7.598680 0.000000 44 H 5.770191 4.166425 9.280671 0.000000 45 H 11.648754 9.215855 2.253039 10.089874 0.000000 46 H 8.471499 8.005425 4.791831 7.448127 4.296661 47 H 13.196263 11.116843 4.700013 11.270411 2.452668 48 H 10.513468 10.158741 6.341430 8.998063 4.958911 46 47 48 46 H 0.000000 47 H 4.956952 0.000000 48 H 2.479942 4.305351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757327 0.0624356 0.0596337 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6280454086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000027 -0.000183 0.000028 Rot= 1.000000 -0.000071 -0.000009 0.000004 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2529 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3149 589. Error on total polarization charges = 0.01056 SCF Done: E(RPBE1PBE) = -1793.75106986 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031439 0.000007466 -0.000061471 2 9 -0.000001211 0.000002161 -0.000015592 3 9 -0.000020573 -0.000001644 0.000000272 4 8 0.000031856 -0.000005842 -0.000020331 5 7 -0.000007532 0.000011689 0.000060249 6 7 0.000033459 0.000010708 0.000008091 7 7 0.000002025 0.000006302 -0.000013442 8 7 0.000008895 -0.000033093 -0.000039133 9 7 -0.000024406 -0.000005042 0.000014901 10 6 -0.000001454 -0.000048039 0.000046286 11 6 -0.000004988 0.000021144 -0.000016586 12 6 -0.000010794 -0.000003755 -0.000027133 13 6 -0.000012430 0.000017197 -0.000075092 14 6 -0.000001732 -0.000009710 -0.000013764 15 6 0.000002316 -0.000016801 0.000065779 16 6 -0.000009412 -0.000016137 0.000059325 17 6 0.000022485 0.000005549 0.000028240 18 6 -0.000043617 0.000002533 -0.000025751 19 6 0.000000108 0.000003017 -0.000001552 20 6 -0.000041173 -0.000010557 0.000009487 21 6 0.000022022 -0.000025200 -0.000003958 22 6 0.000029260 -0.000010974 0.000022054 23 6 0.000044942 0.000016505 -0.000017655 24 6 0.000014931 -0.000000339 -0.000003316 25 6 -0.000016955 0.000039267 0.000032975 26 6 0.000014366 0.000010611 -0.000015623 27 6 -0.000008553 -0.000002635 -0.000008239 28 6 -0.000033876 -0.000010140 0.000004244 29 6 0.000009275 -0.000003249 0.000022410 30 6 0.000004673 0.000004624 -0.000005869 31 6 0.000027481 0.000011806 -0.000028081 32 1 0.000010525 -0.000009477 0.000004430 33 1 0.000000141 -0.000001355 -0.000001579 34 1 -0.000002145 -0.000003421 0.000009566 35 1 -0.000003266 0.000004911 0.000002395 36 1 -0.000003790 0.000005507 -0.000002725 37 1 -0.000002764 0.000000144 -0.000005367 38 1 -0.000009884 0.000020675 -0.000002276 39 1 0.000004944 0.000001581 0.000003688 40 1 0.000001711 -0.000002873 0.000001298 41 1 0.000000982 0.000004631 0.000001970 42 1 -0.000002754 0.000013732 0.000013712 43 1 0.000004404 -0.000006372 -0.000007532 44 1 -0.000000689 0.000002482 0.000004385 45 1 0.000000365 -0.000003906 0.000005205 46 1 0.000000997 0.000002577 -0.000001547 47 1 0.000005684 -0.000000824 -0.000000531 48 1 -0.000002411 0.000004569 -0.000006818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075092 RMS 0.000019903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052743 RMS 0.000009400 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.03D-07 DEPred=-1.02D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.35D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00069 0.00290 0.00368 0.00460 0.00738 Eigenvalues --- 0.00810 0.01008 0.01292 0.01510 0.01703 Eigenvalues --- 0.01722 0.01799 0.01990 0.02009 0.02062 Eigenvalues --- 0.02074 0.02136 0.02142 0.02171 0.02178 Eigenvalues --- 0.02181 0.02184 0.02198 0.02211 0.02215 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02284 Eigenvalues --- 0.02411 0.02514 0.02584 0.02764 0.02895 Eigenvalues --- 0.03885 0.04409 0.04889 0.04932 0.05448 Eigenvalues --- 0.05623 0.05700 0.05822 0.05922 0.06395 Eigenvalues --- 0.06794 0.08071 0.08615 0.09376 0.12769 Eigenvalues --- 0.14658 0.15938 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16045 0.16084 0.16185 0.16532 0.17209 Eigenvalues --- 0.17794 0.18881 0.20468 0.22000 0.22355 Eigenvalues --- 0.22682 0.23378 0.23607 0.23905 0.24183 Eigenvalues --- 0.24372 0.24736 0.24830 0.24992 0.25008 Eigenvalues --- 0.25131 0.25191 0.25571 0.25898 0.26246 Eigenvalues --- 0.27199 0.27875 0.29180 0.29834 0.31211 Eigenvalues --- 0.31834 0.33501 0.33835 0.34421 0.34459 Eigenvalues --- 0.34502 0.34554 0.34744 0.34799 0.35134 Eigenvalues --- 0.35389 0.35405 0.35454 0.35485 0.35525 Eigenvalues --- 0.35551 0.35623 0.35852 0.35960 0.36238 Eigenvalues --- 0.36303 0.41189 0.41685 0.42384 0.42871 Eigenvalues --- 0.43055 0.43505 0.45349 0.46057 0.46432 Eigenvalues --- 0.46753 0.47134 0.47617 0.47687 0.47716 Eigenvalues --- 0.48290 0.48711 0.49750 0.50904 0.52650 Eigenvalues --- 0.53370 0.55362 0.56913 0.59701 0.61577 Eigenvalues --- 0.63842 0.65468 1.27204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.39772315D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12492 0.76391 -0.88882 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110494 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30165 -0.00005 0.00010 -0.00015 -0.00005 3.30160 R2 3.23247 0.00002 -0.00004 0.00003 -0.00001 3.23246 R3 2.55179 -0.00002 0.00003 -0.00004 -0.00001 2.55178 R4 2.53087 0.00002 -0.00000 0.00004 0.00004 2.53091 R5 2.65397 0.00004 -0.00006 0.00008 0.00002 2.65399 R6 1.84543 0.00002 -0.00002 0.00002 0.00001 1.84543 R7 2.55022 0.00003 -0.00002 0.00004 0.00002 2.55024 R8 2.73662 0.00001 0.00000 0.00001 0.00001 2.73663 R9 2.53381 -0.00002 0.00000 -0.00003 -0.00003 2.53379 R10 2.45365 0.00001 -0.00003 0.00003 -0.00000 2.45364 R11 2.60119 -0.00003 0.00005 -0.00005 -0.00000 2.60119 R12 2.49961 0.00001 -0.00002 0.00002 -0.00000 2.49961 R13 2.50127 0.00000 -0.00000 0.00001 0.00001 2.50128 R14 2.55609 -0.00003 0.00003 -0.00005 -0.00001 2.55608 R15 2.19715 -0.00003 0.00000 -0.00001 -0.00001 2.19714 R16 2.94793 -0.00001 -0.00000 -0.00005 -0.00005 2.94788 R17 2.92111 0.00001 -0.00001 -0.00001 -0.00002 2.92109 R18 2.89770 0.00001 -0.00002 0.00001 -0.00001 2.89769 R19 2.89047 0.00001 -0.00001 0.00001 0.00000 2.89047 R20 2.84340 0.00001 -0.00002 0.00001 -0.00001 2.84339 R21 2.06798 0.00000 0.00000 0.00001 0.00001 2.06799 R22 2.06560 -0.00000 0.00000 -0.00001 -0.00000 2.06559 R23 2.05968 0.00001 -0.00000 0.00002 0.00002 2.05970 R24 2.63641 0.00003 -0.00005 0.00005 -0.00000 2.63641 R25 2.63866 -0.00003 0.00004 -0.00005 -0.00002 2.63865 R26 2.06172 -0.00000 0.00001 -0.00001 -0.00000 2.06172 R27 2.06545 0.00000 0.00001 0.00000 0.00001 2.06546 R28 2.06552 -0.00000 0.00001 -0.00000 0.00001 2.06553 R29 2.61659 -0.00001 0.00003 -0.00001 0.00002 2.61662 R30 2.62886 0.00002 -0.00003 0.00003 0.00001 2.62887 R31 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R32 2.59441 0.00001 -0.00001 0.00002 0.00001 2.59442 R33 2.77699 0.00001 -0.00002 0.00002 -0.00000 2.77699 R34 2.62011 0.00001 -0.00004 0.00001 -0.00003 2.62009 R35 2.04740 0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61860 -0.00002 0.00003 -0.00004 -0.00001 2.61860 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00001 2.04318 R39 2.04224 -0.00000 -0.00000 -0.00001 -0.00001 2.04223 R40 2.65099 -0.00000 -0.00000 0.00000 0.00000 2.65100 R41 2.65007 -0.00000 -0.00001 -0.00001 -0.00002 2.65005 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61619 -0.00002 0.00002 -0.00002 -0.00001 2.61619 R44 2.05013 0.00001 0.00000 0.00001 0.00001 2.05014 R45 2.61783 0.00000 0.00001 0.00001 0.00001 2.61784 R46 2.04872 -0.00000 0.00001 -0.00000 0.00000 2.04873 R47 2.65015 0.00001 -0.00002 0.00000 -0.00002 2.65013 R48 2.04979 0.00001 -0.00001 0.00001 0.00000 2.04979 R49 2.64800 -0.00001 -0.00000 -0.00001 -0.00001 2.64798 R50 2.05005 0.00001 -0.00001 0.00001 -0.00000 2.05005 R51 2.69912 0.00001 0.00001 0.00001 0.00002 2.69914 A1 1.56374 0.00001 -0.00002 0.00002 0.00001 1.56375 A2 1.86923 -0.00000 0.00009 -0.00000 0.00008 1.86931 A3 2.09776 0.00000 -0.00004 -0.00001 -0.00005 2.09771 A4 1.91099 -0.00001 0.00001 -0.00002 -0.00001 1.91098 A5 2.27377 0.00001 0.00003 0.00002 0.00005 2.27383 A6 1.95554 0.00000 0.00003 -0.00002 0.00001 1.95555 A7 1.79356 0.00000 0.00001 0.00001 0.00002 1.79358 A8 1.79144 0.00002 -0.00001 0.00003 0.00002 1.79146 A9 1.87378 -0.00001 0.00003 -0.00000 0.00003 1.87380 A10 1.90497 -0.00000 0.00008 -0.00005 0.00003 1.90499 A11 1.93163 0.00001 -0.00002 -0.00000 -0.00002 1.93161 A12 1.91943 0.00001 -0.00006 0.00009 0.00003 1.91945 A13 1.90854 0.00000 -0.00003 0.00004 0.00002 1.90855 A14 1.92486 -0.00001 -0.00000 -0.00007 -0.00007 1.92479 A15 1.94182 -0.00002 0.00002 -0.00005 -0.00003 1.94179 A16 1.96950 0.00000 0.00002 0.00003 0.00004 1.96954 A17 1.85527 0.00001 -0.00002 0.00007 0.00005 1.85532 A18 1.92018 0.00002 -0.00002 0.00006 0.00004 1.92022 A19 1.90044 -0.00000 -0.00001 -0.00004 -0.00005 1.90040 A20 1.87311 -0.00001 0.00001 -0.00007 -0.00006 1.87305 A21 1.94425 0.00001 0.00003 -0.00003 0.00000 1.94425 A22 1.89324 -0.00000 -0.00005 0.00001 -0.00004 1.89320 A23 1.87759 -0.00001 0.00003 -0.00000 0.00003 1.87762 A24 1.89629 -0.00000 0.00004 0.00000 0.00004 1.89633 A25 1.94583 -0.00000 -0.00004 0.00002 -0.00002 1.94580 A26 1.90571 0.00000 -0.00002 0.00001 -0.00001 1.90570 A27 2.14699 -0.00003 0.00007 -0.00009 -0.00003 2.14697 A28 2.10638 0.00002 -0.00004 0.00005 0.00001 2.10639 A29 2.02980 0.00001 -0.00003 0.00005 0.00002 2.02982 A30 1.92531 -0.00001 0.00000 -0.00001 -0.00000 1.92530 A31 1.93077 -0.00001 0.00004 -0.00004 -0.00000 1.93077 A32 1.91996 0.00000 0.00001 0.00002 0.00003 1.91999 A33 1.89957 0.00000 -0.00001 -0.00000 -0.00001 1.89956 A34 1.89636 0.00000 -0.00003 0.00002 -0.00001 1.89635 A35 1.89111 0.00000 -0.00001 0.00001 -0.00000 1.89111 A36 1.98255 0.00001 -0.00002 0.00003 0.00000 1.98255 A37 2.10933 -0.00001 -0.00004 -0.00003 -0.00007 2.10926 A38 2.19100 0.00000 0.00007 0.00000 0.00007 2.19107 A39 2.08242 0.00000 -0.00000 0.00001 0.00000 2.08242 A40 2.04276 0.00001 -0.00003 0.00004 0.00001 2.04276 A41 2.15801 -0.00001 0.00004 -0.00005 -0.00001 2.15800 A42 2.13400 -0.00000 0.00000 -0.00001 -0.00001 2.13399 A43 2.05661 -0.00000 -0.00000 0.00000 -0.00000 2.05660 A44 2.09255 0.00001 -0.00000 0.00001 0.00001 2.09256 A45 2.00073 0.00000 -0.00004 0.00002 -0.00002 2.00071 A46 2.07727 -0.00000 -0.00001 -0.00001 -0.00002 2.07725 A47 2.20518 -0.00000 0.00006 -0.00002 0.00004 2.20522 A48 2.04862 -0.00000 -0.00001 -0.00000 -0.00001 2.04861 A49 2.11051 -0.00000 -0.00003 -0.00001 -0.00003 2.11047 A50 2.12406 0.00000 0.00003 0.00001 0.00004 2.12410 A51 2.06654 -0.00000 0.00002 -0.00002 -0.00000 2.06654 A52 2.12153 -0.00000 -0.00000 -0.00001 -0.00001 2.12152 A53 2.09512 0.00000 -0.00001 0.00003 0.00001 2.09513 A54 1.92682 -0.00000 -0.00000 -0.00000 -0.00001 1.92681 A55 2.14376 0.00002 -0.00004 0.00008 0.00003 2.14379 A56 2.21259 -0.00001 0.00005 -0.00007 -0.00003 2.21256 A57 1.92218 -0.00002 0.00005 -0.00005 0.00000 1.92219 A58 2.10687 0.00001 -0.00006 0.00004 -0.00002 2.10684 A59 2.25413 0.00000 0.00001 0.00001 0.00002 2.25415 A60 2.06903 -0.00001 0.00003 -0.00003 -0.00000 2.06903 A61 2.08477 0.00000 -0.00001 -0.00000 -0.00001 2.08475 A62 2.12939 0.00001 -0.00002 0.00004 0.00002 2.12940 A63 2.12488 0.00000 0.00004 0.00001 0.00004 2.12492 A64 2.08539 -0.00000 -0.00001 -0.00000 -0.00001 2.08538 A65 2.07291 -0.00000 -0.00003 -0.00001 -0.00003 2.07288 A66 2.00194 -0.00002 -0.00000 -0.00003 -0.00003 2.00191 A67 2.12298 0.00001 0.00003 0.00001 0.00004 2.12301 A68 2.15826 0.00001 -0.00002 0.00002 -0.00001 2.15826 A69 2.10939 0.00000 0.00001 0.00001 0.00001 2.10940 A70 2.10145 -0.00000 0.00004 -0.00000 0.00004 2.10149 A71 2.07233 -0.00000 -0.00004 -0.00001 -0.00005 2.07228 A72 2.11018 -0.00001 0.00003 -0.00001 0.00002 2.11020 A73 2.07359 0.00000 -0.00001 0.00002 0.00001 2.07360 A74 2.09941 0.00000 -0.00001 -0.00001 -0.00002 2.09939 A75 2.09086 0.00001 0.00001 0.00001 0.00002 2.09088 A76 2.09894 -0.00000 -0.00002 -0.00000 -0.00002 2.09892 A77 2.09339 -0.00001 0.00001 -0.00001 -0.00000 2.09338 A78 2.09004 0.00001 -0.00001 0.00002 0.00002 2.09006 A79 2.10021 -0.00001 0.00001 -0.00003 -0.00002 2.10019 A80 2.09294 -0.00000 -0.00000 0.00000 -0.00000 2.09294 A81 2.09299 -0.00001 -0.00001 -0.00003 -0.00004 2.09295 A82 2.09447 0.00001 0.00000 0.00003 0.00003 2.09450 A83 2.09572 -0.00000 0.00001 -0.00000 0.00001 2.09573 A84 3.14163 -0.00001 -0.00005 -0.00007 -0.00013 3.14150 A85 3.14141 -0.00000 -0.00054 0.00049 -0.00005 3.14136 D1 0.00675 -0.00000 -0.00003 -0.00002 -0.00005 0.00670 D2 3.12310 -0.00000 0.00003 -0.00004 -0.00001 3.12309 D3 -0.00445 0.00000 0.00003 0.00007 0.00010 -0.00435 D4 3.13383 0.00000 0.00018 0.00004 0.00022 3.13406 D5 -2.81054 -0.00001 0.00082 -0.00026 0.00056 -2.80998 D6 -0.73063 0.00000 0.00081 -0.00019 0.00062 -0.73001 D7 1.39087 -0.00001 0.00085 -0.00031 0.00054 1.39141 D8 3.10631 -0.00001 0.00015 -0.00027 -0.00012 3.10619 D9 -0.00006 -0.00000 -0.00000 0.00004 0.00004 -0.00003 D10 -0.98421 -0.00000 -0.00046 0.00014 -0.00031 -0.98453 D11 1.10214 0.00000 -0.00042 0.00013 -0.00029 1.10186 D12 -3.12168 -0.00000 -0.00045 0.00014 -0.00030 -3.12198 D13 2.11386 -0.00001 -0.00026 -0.00024 -0.00050 2.11335 D14 -2.08297 -0.00000 -0.00023 -0.00025 -0.00048 -2.08345 D15 -0.02361 -0.00001 -0.00025 -0.00024 -0.00050 -0.02410 D16 -0.00520 0.00001 0.00005 0.00001 0.00005 -0.00515 D17 -3.13965 0.00000 -0.00006 0.00006 -0.00000 -3.13966 D18 -3.10689 0.00002 -0.00013 0.00036 0.00023 -3.10666 D19 0.04184 0.00001 -0.00024 0.00041 0.00018 0.04202 D20 -0.00701 0.00000 0.00002 -0.00004 -0.00002 -0.00703 D21 -3.12197 -0.00000 -0.00004 -0.00001 -0.00005 -3.12203 D22 0.00352 0.00000 0.00001 0.00010 0.00010 0.00362 D23 -3.13505 0.00000 -0.00010 0.00004 -0.00006 -3.13511 D24 0.00535 -0.00001 -0.00004 -0.00008 -0.00011 0.00524 D25 -3.14119 0.00000 0.00002 -0.00001 0.00001 -3.14118 D26 0.00785 -0.00001 -0.00006 -0.00005 -0.00011 0.00774 D27 -3.14123 -0.00001 0.00005 -0.00010 -0.00006 -3.14129 D28 -0.00836 0.00001 0.00006 0.00008 0.00014 -0.00822 D29 3.13829 0.00000 0.00001 0.00001 0.00002 3.13831 D30 -0.92483 -0.00001 0.00028 -0.00006 0.00022 -0.92461 D31 1.24332 0.00000 0.00028 0.00000 0.00028 1.24360 D32 -2.99132 -0.00000 0.00029 -0.00003 0.00027 -2.99106 D33 -2.99543 -0.00001 0.00020 -0.00005 0.00016 -2.99528 D34 -0.82728 0.00000 0.00020 0.00002 0.00022 -0.82707 D35 1.22126 -0.00000 0.00021 -0.00001 0.00020 1.22146 D36 1.17169 -0.00000 0.00026 -0.00004 0.00022 1.17191 D37 -2.94334 0.00001 0.00026 0.00002 0.00028 -2.94306 D38 -0.89480 0.00000 0.00027 -0.00001 0.00026 -0.89454 D39 1.16637 0.00000 -0.00036 0.00022 -0.00014 1.16623 D40 -0.91818 0.00000 -0.00035 0.00023 -0.00012 -0.91830 D41 -3.01913 0.00000 -0.00033 0.00021 -0.00012 -3.01925 D42 -3.06549 0.00000 -0.00031 0.00024 -0.00007 -3.06556 D43 1.13315 -0.00000 -0.00030 0.00024 -0.00005 1.13310 D44 -0.96780 -0.00000 -0.00028 0.00022 -0.00005 -0.96786 D45 -0.95924 0.00000 -0.00039 0.00031 -0.00008 -0.95932 D46 -3.04378 0.00000 -0.00037 0.00031 -0.00006 -3.04384 D47 1.13845 0.00000 -0.00035 0.00029 -0.00006 1.13839 D48 -3.09565 0.00000 -0.00037 0.00033 -0.00004 -3.09568 D49 0.05037 0.00000 -0.00038 0.00025 -0.00013 0.05024 D50 1.12686 0.00001 -0.00038 0.00031 -0.00007 1.12679 D51 -2.01031 0.00001 -0.00039 0.00023 -0.00016 -2.01047 D52 -0.98591 -0.00000 -0.00028 0.00021 -0.00006 -0.98597 D53 2.16011 -0.00001 -0.00029 0.00013 -0.00016 2.15996 D54 1.12599 -0.00000 -0.00024 0.00015 -0.00009 1.12590 D55 -0.97672 0.00000 -0.00025 0.00019 -0.00007 -0.97679 D56 -3.06543 0.00000 -0.00027 0.00019 -0.00008 -3.06551 D57 -1.06979 -0.00000 -0.00026 0.00011 -0.00015 -1.06994 D58 3.11068 0.00000 -0.00027 0.00014 -0.00013 3.11055 D59 1.02197 -0.00000 -0.00029 0.00014 -0.00014 1.02183 D60 -3.11808 0.00000 -0.00026 0.00018 -0.00007 -3.11815 D61 1.06239 0.00000 -0.00027 0.00022 -0.00005 1.06234 D62 -1.02632 0.00000 -0.00028 0.00022 -0.00007 -1.02638 D63 1.92127 0.00001 0.00028 0.00011 0.00039 1.92166 D64 -1.24874 0.00001 0.00034 0.00008 0.00042 -1.24832 D65 -2.18193 -0.00000 0.00030 0.00011 0.00041 -2.18152 D66 0.93124 -0.00000 0.00036 0.00008 0.00045 0.93168 D67 -0.11672 -0.00000 0.00029 0.00006 0.00034 -0.11638 D68 2.99645 0.00000 0.00035 0.00003 0.00038 2.99683 D69 -0.00132 -0.00000 0.00005 -0.00010 -0.00006 -0.00138 D70 3.14120 -0.00000 0.00002 -0.00009 -0.00006 3.14113 D71 3.13602 0.00000 0.00006 -0.00003 0.00003 3.13605 D72 -0.00464 -0.00000 0.00003 -0.00001 0.00002 -0.00462 D73 3.14127 0.00000 -0.00002 0.00008 0.00006 3.14133 D74 0.00800 0.00000 -0.00005 0.00012 0.00007 0.00807 D75 0.00382 -0.00000 -0.00003 0.00001 -0.00002 0.00380 D76 -3.12945 0.00000 -0.00006 0.00004 -0.00002 -3.12947 D77 -3.13859 -0.00000 -0.00003 0.00001 -0.00002 -3.13861 D78 0.00304 -0.00000 -0.00001 -0.00001 -0.00002 0.00302 D79 0.00210 0.00000 -0.00001 -0.00001 -0.00001 0.00209 D80 -3.13946 0.00000 0.00001 -0.00002 -0.00001 -3.13947 D81 -0.00058 0.00000 0.00001 0.00001 0.00001 -0.00057 D82 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D83 3.13253 0.00000 0.00003 -0.00003 0.00000 3.13253 D84 -0.00770 -0.00000 0.00002 -0.00003 -0.00001 -0.00771 D85 0.00161 -0.00000 -0.00003 -0.00011 -0.00013 0.00147 D86 -3.13631 -0.00000 -0.00020 -0.00008 -0.00027 -3.13659 D87 3.13992 -0.00000 0.00008 -0.00004 0.00004 3.13997 D88 0.00200 -0.00000 -0.00008 -0.00001 -0.00009 0.00191 D89 -3.05665 -0.00001 -0.00177 -0.00020 -0.00197 -3.05862 D90 0.08527 -0.00001 -0.00176 -0.00020 -0.00196 0.08331 D91 0.08835 -0.00001 -0.00189 -0.00027 -0.00216 0.08620 D92 -3.05292 -0.00001 -0.00187 -0.00027 -0.00214 -3.05506 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00148 0.00000 -0.00002 0.00002 0.00000 0.00148 D95 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 D96 -3.14014 0.00000 -0.00004 0.00004 -0.00000 -3.14014 D97 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D98 -0.00220 -0.00000 0.00002 -0.00002 -0.00000 -0.00221 D99 -0.00212 -0.00000 0.00001 0.00000 0.00001 -0.00211 D100 3.13804 0.00000 0.00003 -0.00002 0.00001 3.13805 D101 -3.13736 -0.00000 -0.00010 -0.00000 -0.00010 -3.13746 D102 0.01057 -0.00000 -0.00023 -0.00001 -0.00024 0.01033 D103 0.00392 -0.00000 -0.00011 -0.00000 -0.00012 0.00380 D104 -3.13134 -0.00000 -0.00025 -0.00000 -0.00025 -3.13159 D105 3.13820 0.00000 0.00008 0.00000 0.00008 3.13828 D106 -0.00157 -0.00000 0.00006 0.00000 0.00006 -0.00150 D107 -0.00308 0.00000 0.00009 -0.00000 0.00009 -0.00299 D108 3.14034 0.00000 0.00008 -0.00000 0.00008 3.14041 D109 -0.00208 0.00000 0.00005 0.00001 0.00006 -0.00202 D110 -3.14059 -0.00000 -0.00001 -0.00001 -0.00002 -3.14061 D111 3.13328 0.00000 0.00018 0.00001 0.00019 3.13347 D112 -0.00524 0.00000 0.00013 -0.00001 0.00012 -0.00512 D113 0.00042 -0.00000 -0.00001 -0.00001 -0.00002 0.00041 D114 -3.14000 -0.00000 -0.00004 0.00000 -0.00004 -3.14004 D115 3.14017 -0.00000 0.00001 -0.00001 0.00000 3.14017 D116 -0.00026 -0.00000 -0.00002 0.00000 -0.00002 -0.00028 D117 -0.00065 0.00000 0.00004 -0.00002 0.00002 -0.00063 D118 -3.14103 -0.00000 0.00002 -0.00003 -0.00001 -3.14105 D119 3.13788 0.00000 0.00010 0.00000 0.00010 3.13797 D120 -0.00251 0.00000 0.00007 -0.00001 0.00006 -0.00245 D121 0.00147 -0.00000 -0.00006 0.00002 -0.00004 0.00143 D122 -3.14133 0.00000 -0.00004 0.00003 -0.00001 -3.14134 D123 -3.14129 -0.00000 -0.00003 0.00001 -0.00002 -3.14131 D124 -0.00090 0.00000 -0.00001 0.00002 0.00001 -0.00089 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.006898 0.000006 NO RMS Displacement 0.001105 0.000004 NO Predicted change in Energy=-5.925845D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751424 -1.693265 2.571504 2 9 0 -3.566212 -1.124955 1.733367 3 9 0 -6.997236 -1.100862 -1.442666 4 8 0 -0.862676 0.285588 -1.251660 5 7 0 -2.133009 2.035190 0.728295 6 7 0 1.549892 -1.021449 0.233716 7 7 0 -1.829057 2.735532 -0.384520 8 7 0 -3.509211 3.736055 0.733761 9 7 0 8.650563 0.930182 -1.677882 10 6 0 -1.554108 -0.210017 -0.134200 11 6 0 -0.884978 -1.561282 0.265540 12 6 0 -1.433279 0.803007 1.027092 13 6 0 -3.029027 -0.454579 -0.474921 14 6 0 -0.803265 -2.514126 -0.928195 15 6 0 0.479026 -1.380153 0.874378 16 6 0 -3.962712 -0.896067 0.463001 17 6 0 -3.505434 -0.244459 -1.770517 18 6 0 2.650822 -0.965701 1.058077 19 6 0 -5.297242 -1.120571 0.169925 20 6 0 -4.836268 -0.456185 -2.115941 21 6 0 -3.136171 2.642093 1.378786 22 6 0 2.403129 -1.298356 2.366844 23 6 0 -5.711125 -0.891222 -1.133323 24 6 0 3.946525 -0.566917 0.490968 25 6 0 -2.684260 3.743555 -0.338141 26 6 0 5.123404 -0.585094 1.254254 27 6 0 4.016747 -0.155642 -0.847874 28 6 0 6.333630 -0.200875 0.702559 29 6 0 5.221995 0.230193 -1.411403 30 6 0 6.389646 0.210402 -0.636996 31 6 0 7.636001 0.607087 -1.210883 32 1 0 -1.526954 -2.007239 1.031406 33 1 0 -0.376003 1.033725 1.181135 34 1 0 -1.850947 0.402944 1.950933 35 1 0 -0.148410 -2.102171 -1.697464 36 1 0 -1.794425 -2.677520 -1.358942 37 1 0 -0.403222 -3.479960 -0.609061 38 1 0 -1.063089 1.239352 -1.313623 39 1 0 -2.798348 0.087788 -2.522208 40 1 0 -5.985263 -1.461982 0.934061 41 1 0 -5.193592 -0.290025 -3.125909 42 1 0 -3.550042 2.262676 2.302777 43 1 0 3.085863 -1.329228 3.204005 44 1 0 -2.703815 4.506642 -1.104228 45 1 0 5.101251 -0.907426 2.289916 46 1 0 3.107833 -0.142399 -1.438686 47 1 0 7.237836 -0.219562 1.301426 48 1 0 5.265390 0.548093 -2.447710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434798 0.000000 3 F 8.746785 4.675435 0.000000 4 O 4.597582 4.267215 6.292182 0.000000 5 N 5.061497 3.612583 6.181311 2.931736 0.000000 6 N 2.560105 5.332372 8.710337 3.120124 4.811592 7 N 5.917026 4.733552 6.522858 2.772733 1.349527 8 N 7.141976 4.963051 6.348143 4.780352 2.187899 9 N 9.345381 12.849506 15.780814 9.544573 11.103880 10 C 3.851797 2.893697 5.668627 1.404429 2.473860 11 C 2.830671 3.087704 6.363148 2.390256 3.834884 12 C 3.659168 2.960620 6.378248 2.405415 1.448163 13 C 5.010674 2.369495 4.135323 2.417488 2.906807 14 C 3.916473 4.080146 6.373953 2.818964 5.020803 15 C 1.747133 4.143301 7.832062 3.015775 4.302167 16 C 5.225360 1.350345 3.589129 3.734514 3.465611 17 C 6.250842 3.613333 3.610207 2.744874 3.650263 18 C 2.535256 6.255629 9.967798 4.386944 5.656778 19 C 6.533141 2.332560 2.343249 4.864521 4.503663 20 C 7.397622 4.108220 2.353442 4.133600 4.648037 21 C 5.944014 3.808059 6.072737 4.200136 1.340822 22 C 1.710546 6.005363 10.144862 5.125225 5.862927 23 C 7.492233 3.587923 1.339300 4.990626 4.983215 24 C 3.975670 7.635194 11.126093 5.185743 6.617252 25 C 7.058964 5.363895 6.579522 4.013754 2.087983 26 C 4.698659 8.719543 12.427764 6.547583 7.732920 27 C 4.971796 8.068683 11.070458 4.915943 6.715918 28 C 6.072989 9.996167 13.532330 7.472779 8.756975 29 C 6.288818 9.431786 12.291554 6.087019 7.869714 30 C 6.760766 10.320897 13.475056 7.278711 8.822104 31 C 8.185076 11.711454 14.734397 8.504854 10.061483 32 H 2.767939 2.330182 6.071782 3.303136 4.098830 33 H 3.262006 3.891310 7.435155 2.591342 2.072455 34 H 3.398755 2.307368 6.345254 3.353662 2.058793 35 H 4.381893 4.940337 6.926324 2.531860 5.190443 36 H 4.785239 3.887424 5.437105 3.108002 5.165350 37 H 3.826418 4.586668 7.059463 3.847517 5.932754 38 H 5.194893 4.597795 6.380232 0.976561 2.438753 39 H 6.459020 4.491134 4.495438 2.323843 3.847184 40 H 6.936689 2.569880 2.608319 5.837146 5.206958 41 H 8.353012 5.192112 2.596901 4.754048 5.443224 42 H 5.850154 3.435190 6.101220 4.874919 2.130429 43 H 2.445851 6.815762 11.104621 6.168593 6.684689 44 H 7.993030 6.364790 7.070510 4.607475 3.129223 45 H 4.429202 8.688037 12.662661 7.038073 7.964431 46 H 4.903006 7.454543 10.150423 3.997886 6.074876 47 H 6.771886 10.850520 14.523912 8.508333 9.655316 48 H 7.112811 9.913510 12.413749 6.249211 8.187476 6 7 8 9 10 6 N 0.000000 7 N 5.090621 0.000000 8 N 6.962645 2.252669 0.000000 9 N 7.608061 10.712353 12.710195 0.000000 10 C 3.229335 2.968925 4.488571 10.383560 0.000000 11 C 2.494198 4.447075 5.930229 10.045438 1.559950 12 C 3.585721 2.425683 3.605317 10.441117 1.545775 13 C 4.667977 3.409532 4.387813 11.822753 1.533390 14 C 3.019184 5.376499 7.010635 10.089606 2.550120 15 C 1.298411 4.883742 6.488559 8.867113 2.553446 16 C 5.518795 4.296427 4.662137 12.923361 2.574623 17 C 5.493359 3.689387 4.702756 12.212970 2.546840 18 C 1.376490 5.987447 7.756139 6.861249 4.435540 19 C 6.848149 5.215865 5.205937 14.218342 3.864279 20 C 6.828137 4.714679 5.239920 13.564974 3.841936 21 C 6.057385 2.196936 1.323619 12.296380 3.595356 22 C 2.314071 6.461706 7.935239 7.768953 4.806186 23 C 7.389731 5.365120 5.454000 14.486965 4.329327 24 C 2.452881 6.710439 8.611767 5.391956 5.547538 25 C 6.400026 1.322737 1.352617 11.755347 4.116985 26 C 3.741910 7.877109 9.667745 4.830562 6.830641 27 C 2.829281 6.538120 8.618987 4.831167 5.616647 28 C 4.876197 8.742635 10.601033 3.509126 7.932002 29 C 4.213949 7.553048 9.650221 3.509427 6.909458 30 C 5.069400 8.601575 10.597008 2.590998 7.970746 31 C 6.463723 9.736554 11.738307 1.162675 9.288973 32 H 3.327923 4.958829 6.083038 10.933917 2.142284 33 H 2.971601 2.731079 4.161698 9.469086 2.159846 34 H 4.067362 3.300876 3.916756 11.123308 2.193539 35 H 2.789560 5.286944 7.161754 9.306851 2.828432 36 H 4.057535 5.500167 6.960880 11.055090 2.765197 37 H 3.251031 6.380891 7.970019 10.127327 3.498937 38 H 3.785915 1.920545 4.050780 9.725395 1.932048 39 H 5.266187 3.538331 4.941307 11.510868 2.709133 40 H 7.580443 6.052423 5.761123 15.058289 4.726915 41 H 7.569454 5.290492 5.826106 13.973056 4.711959 42 H 6.409042 3.225981 2.152748 12.902556 4.004600 43 H 3.358058 7.318212 8.674918 7.739744 5.824567 44 H 7.102387 2.102382 2.149575 11.918139 4.950722 45 H 4.105254 8.273627 9.905735 5.631859 7.117340 46 H 2.448844 5.810906 7.971650 5.650619 4.841482 47 H 5.842579 9.684190 11.465958 3.491988 8.908390 48 H 4.843391 7.705376 9.862986 3.492567 7.241037 11 12 13 14 15 11 C 0.000000 12 C 2.543710 0.000000 13 C 2.523890 2.526654 0.000000 14 C 1.529573 3.901723 3.066139 0.000000 15 C 1.504659 2.906273 3.870882 2.485847 0.000000 16 C 3.154988 3.098884 1.395126 3.812565 4.486937 17 C 3.570203 3.635607 1.396311 3.628032 4.915404 18 C 3.672153 4.450749 5.905252 4.274764 2.218606 19 C 4.435250 4.400580 2.450341 4.831532 5.824853 20 C 4.743985 4.800475 2.441121 4.680917 6.168313 21 C 4.896483 2.530962 3.610691 6.111564 5.431624 22 C 3.911042 4.574788 6.188368 4.755664 2.436456 23 C 5.069270 5.083088 2.796033 5.173296 6.525940 24 C 4.937915 5.577312 7.043003 5.325988 3.582165 25 C 5.634106 3.475002 4.214487 6.560860 6.142391 26 C 6.166940 6.705857 8.334819 6.603760 4.727227 27 C 5.219428 5.842712 7.061968 5.366695 4.120807 28 C 7.358668 7.838237 9.439818 7.677614 5.974663 29 C 6.581538 7.111050 8.332183 6.638413 5.505794 30 C 7.541458 8.019883 9.443509 7.697130 6.304724 31 C 8.915646 9.343380 10.742979 9.002394 7.714903 32 H 1.094331 2.811810 2.633628 2.149581 2.107569 33 H 2.798469 1.093066 3.463540 4.149587 2.579143 34 H 2.762576 1.089944 2.829838 4.230403 3.125249 35 H 2.165290 4.184992 3.536541 1.091016 2.743967 36 H 2.170720 4.235287 2.692063 1.092995 3.440851 37 H 2.162947 4.699130 4.008213 1.093031 2.718113 38 H 3.220098 2.409644 2.727221 3.782151 3.745301 39 H 3.761909 3.869430 2.130436 3.645709 4.942958 40 H 5.144870 5.085213 3.426284 5.606078 6.465082 41 H 5.628692 5.708073 3.426391 5.389948 7.026327 42 H 5.086802 2.870312 3.920528 6.387629 5.616398 43 H 4.945301 5.450507 7.189672 5.796928 3.496478 44 H 6.481060 4.457992 5.011537 7.275594 6.978518 45 H 6.352996 6.871709 8.599466 6.913829 4.857179 46 H 4.567292 5.253146 6.219915 4.602432 3.713883 47 H 8.297794 8.735510 10.422050 8.654221 6.871016 48 H 7.045439 7.550589 8.584555 6.965248 6.137074 16 17 18 19 20 16 C 0.000000 17 C 2.371139 0.000000 18 C 6.640617 6.813268 0.000000 19 C 1.384654 2.782708 7.999032 0.000000 20 C 2.758177 1.391138 8.148037 2.424683 0.000000 21 C 3.747053 4.287966 6.827028 4.504355 4.970189 22 C 6.656604 7.289689 1.372910 8.009605 8.556488 23 C 2.367535 2.385245 8.644648 1.386490 1.385703 24 C 7.916132 7.794228 1.469519 9.265896 9.162188 25 C 4.878766 4.316282 7.251870 5.544865 5.042770 26 C 9.125803 9.149979 2.509384 10.490585 10.515222 27 C 8.120246 7.579075 2.480846 9.418991 8.948419 28 C 10.322564 10.145205 3.778151 11.679329 11.522836 29 C 9.441435 8.747701 3.760242 10.722850 10.106243 30 C 10.469268 9.970174 4.270281 11.790079 11.342520 31 C 11.814885 11.187936 5.698583 13.120984 12.550187 32 H 2.736915 3.856495 4.305731 3.967796 4.823186 33 H 4.135734 4.487689 3.629671 5.466455 5.743215 34 H 2.891526 4.123791 4.789186 4.167738 5.117588 35 H 4.546559 3.837453 4.089042 5.564275 4.986022 36 H 3.345822 3.002788 5.341584 4.126894 3.841899 37 H 4.527227 4.630461 4.292788 5.488622 5.573670 38 H 4.015497 2.894045 4.927510 5.069339 4.213721 39 H 3.351893 1.084158 6.604675 3.866805 2.148040 40 H 2.152410 3.866090 8.651221 1.083438 3.410913 41 H 3.842216 2.165419 8.916114 3.400451 1.084123 42 H 3.678686 4.783246 7.100874 4.364416 5.345246 43 H 7.575166 8.328733 2.219555 8.917715 9.582495 44 H 5.764572 4.864103 7.955767 6.325729 5.495505 45 H 9.246252 9.539480 2.743251 10.614540 10.879774 46 H 7.360505 6.622374 2.668428 8.613347 7.979090 47 H 11.252240 11.173868 4.653670 12.618253 12.550633 48 H 9.783440 8.832558 4.627967 11.009343 10.156876 21 22 23 24 25 21 C 0.000000 22 C 6.869296 0.000000 23 C 5.042361 8.846357 0.000000 24 C 7.826273 2.536924 9.798658 0.000000 25 C 2.089325 7.656326 5.592440 7.952038 0.000000 26 C 8.868530 3.024318 11.098705 1.402847 9.068216 27 C 7.996848 3.774118 9.759819 1.402347 7.769625 28 C 9.910443 4.407170 12.203408 2.424258 9.897673 29 C 9.135718 4.955564 10.993999 2.425124 8.718054 30 C 10.035820 5.214569 12.160945 2.800959 9.742087 31 C 11.264428 6.619199 13.431185 4.229281 10.821595 32 H 4.932194 4.210874 4.841367 5.685558 6.023840 33 H 3.200694 3.816814 6.125820 4.660754 3.870328 34 H 2.644417 4.600496 5.107688 6.056633 4.134483 35 H 6.395160 4.865703 5.720879 4.890269 6.515429 36 H 6.131372 5.779535 4.310720 6.390252 6.562320 37 H 6.992859 4.635840 5.928764 5.349410 7.579954 38 H 3.676196 5.656895 5.116258 5.622757 3.138597 39 H 4.675078 7.271835 3.372200 7.416279 4.260023 40 H 5.015828 8.511448 2.162173 9.981877 6.293864 41 H 5.755221 9.428532 2.144686 9.833626 5.508009 42 H 1.081206 6.937240 5.140441 8.215094 3.149132 43 H 7.603718 1.080703 9.817906 2.946596 8.460157 44 H 3.135097 8.475093 6.179135 8.515437 1.081468 45 H 9.015784 2.727381 11.341354 2.164613 9.442060 46 H 7.394534 4.039171 8.855959 2.146435 7.061174 47 H 10.761742 5.066884 13.192980 3.407378 10.809370 48 H 9.466421 5.897613 11.148234 3.408590 8.823729 26 27 28 29 30 26 C 0.000000 27 C 2.414137 0.000000 28 C 1.384427 2.788159 0.000000 29 C 2.789290 1.385300 2.427012 0.000000 30 C 2.411018 2.410209 1.402389 1.401252 0.000000 31 C 3.716361 3.716521 2.451577 2.451466 1.428323 32 H 6.804368 6.139440 8.072166 7.518093 8.388924 33 H 5.733183 4.982742 6.839038 6.221293 7.053897 34 H 7.078358 6.524965 8.301224 7.833367 8.639549 35 H 6.229461 4.675394 7.168812 5.861996 7.015608 36 H 7.685271 6.355374 8.743502 7.595242 8.708634 37 H 6.511205 5.535725 7.606439 6.786167 7.730628 38 H 6.942283 5.288447 7.800685 6.366337 7.553795 39 H 8.801625 7.021978 9.688935 8.098152 9.380207 40 H 11.147822 10.243145 12.385439 11.574423 12.585843 41 H 11.212194 9.488827 12.146684 10.568567 11.858183 42 H 9.189008 8.545828 10.311002 9.740367 10.566527 43 H 2.916649 4.319904 4.251871 5.319478 5.295161 44 H 9.630865 8.183432 10.348941 9.011150 10.068118 45 H 1.084889 3.403975 2.130181 3.874082 3.387671 46 H 3.392702 1.084140 3.872223 2.146916 3.396685 47 H 2.146314 3.872853 1.084703 3.409595 2.159115 48 H 3.874121 2.147982 3.409734 1.084839 2.157933 31 32 33 34 35 31 C 0.000000 32 H 9.788887 0.000000 33 H 8.372334 3.254929 0.000000 34 H 10.002046 2.599900 1.779306 0.000000 35 H 8.256749 3.058779 4.262860 4.741839 0.000000 36 H 9.987167 2.496915 4.715639 4.521916 1.776229 37 H 9.038543 2.474432 4.855810 4.870977 1.774219 38 H 8.722642 4.031710 2.595802 3.460870 3.485650 39 H 10.529240 4.316684 4.525186 4.583217 3.535294 40 H 13.943481 4.492583 6.144379 4.648069 6.434564 41 H 13.002715 5.803130 6.596371 6.117826 5.547810 42 H 11.841214 4.892999 3.583704 2.543486 6.828245 43 H 6.629050 5.143731 4.654037 5.379842 5.923036 44 H 11.051231 6.955327 4.764740 5.186687 7.110446 45 H 4.579770 6.835681 5.915891 7.082728 6.699668 46 H 4.595425 5.573171 4.514846 6.031286 3.809303 47 H 2.674617 8.949315 7.717237 9.133200 8.191104 48 H 2.674514 8.047975 6.725300 8.367280 6.074207 36 37 38 39 40 36 H 0.000000 37 H 1.772477 0.000000 38 H 3.984821 4.817026 0.000000 39 H 3.163540 4.703785 2.407883 0.000000 40 H 4.929353 6.132914 6.047899 4.950152 0.000000 41 H 4.514049 6.281548 4.762817 2.498878 4.299253 42 H 6.394992 7.166530 4.506715 5.345621 4.655830 43 H 6.815834 5.598110 6.649840 8.331951 9.351769 44 H 7.245968 8.326087 3.662104 4.641753 7.109641 45 H 7.999859 6.732104 7.456087 9.303260 11.182874 46 H 5.519541 4.914784 4.395619 6.009158 9.489764 47 H 9.731436 8.524431 8.824527 10.744284 13.286418 48 H 7.837792 7.192983 6.466347 8.077208 11.918639 41 42 43 44 45 41 H 0.000000 42 H 6.219981 0.000000 43 H 10.473640 7.599291 0.000000 44 H 5.770113 4.166434 9.281089 0.000000 45 H 11.648868 9.213826 2.252835 10.087189 0.000000 46 H 8.472436 8.006887 4.792038 7.449878 4.296679 47 H 13.196464 11.114969 4.700005 11.267679 2.452604 48 H 10.514404 10.159664 6.341653 8.999070 4.958889 46 47 48 46 H 0.000000 47 H 4.956924 0.000000 48 H 2.479911 4.305330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757486 0.0624390 0.0596335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6462184970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000014 -0.000069 0.000049 Rot= 1.000000 -0.000044 -0.000005 0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 361 226. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2293 2159. Error on total polarization charges = 0.01056 SCF Done: E(RPBE1PBE) = -1793.75106993 A.U. after 7 cycles NFock= 7 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 -0.000027217 0.000002029 -0.000052610 2 9 -0.000003406 0.000000629 -0.000012925 3 9 -0.000007791 0.000000182 0.000003879 4 8 0.000040302 -0.000008789 -0.000013875 5 7 0.000005314 0.000009340 0.000044582 6 7 0.000030096 0.000012208 0.000002223 7 7 0.000015526 0.000006266 -0.000012084 8 7 0.000015275 -0.000019346 -0.000018356 9 7 -0.000015430 -0.000002612 0.000004639 10 6 -0.000006509 -0.000031245 0.000035896 11 6 -0.000005015 0.000008223 -0.000015102 12 6 -0.000007692 0.000004317 -0.000012662 13 6 -0.000011701 0.000015318 -0.000069174 14 6 0.000000352 -0.000012767 -0.000017546 15 6 -0.000000559 -0.000013399 0.000061679 16 6 -0.000021014 -0.000018039 0.000050325 17 6 0.000016527 0.000003151 0.000022039 18 6 -0.000043699 -0.000006706 -0.000023148 19 6 0.000017204 0.000003047 0.000012836 20 6 -0.000033572 -0.000008536 0.000010847 21 6 0.000001294 -0.000020177 -0.000007945 22 6 0.000029079 -0.000002805 0.000020378 23 6 0.000023260 0.000014671 -0.000030015 24 6 0.000017853 -0.000000248 0.000001289 25 6 -0.000030568 0.000019375 0.000031288 26 6 0.000015389 0.000007702 -0.000007969 27 6 -0.000006332 0.000003063 -0.000022247 28 6 -0.000025283 -0.000011445 0.000013348 29 6 0.000003010 -0.000003290 0.000018618 30 6 0.000004683 0.000006136 -0.000018202 31 6 0.000013384 0.000007641 -0.000007065 32 1 0.000009748 -0.000003641 0.000001475 33 1 0.000000665 -0.000003687 -0.000001971 34 1 -0.000000862 0.000000655 0.000003968 35 1 -0.000002126 0.000005010 0.000001653 36 1 -0.000000931 0.000006664 -0.000000918 37 1 -0.000004421 0.000002170 -0.000004011 38 1 -0.000018272 0.000015235 -0.000001038 39 1 0.000005367 0.000002598 0.000004435 40 1 -0.000002010 -0.000003027 -0.000000283 41 1 -0.000000997 0.000004263 0.000000352 42 1 -0.000000759 0.000012450 0.000011040 43 1 0.000004775 -0.000006037 -0.000007065 44 1 0.000001871 0.000000454 0.000004771 45 1 0.000000193 -0.000002502 0.000001758 46 1 0.000002674 0.000002020 0.000000925 47 1 0.000005080 -0.000001051 -0.000000757 48 1 -0.000002751 0.000004532 -0.000007274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069174 RMS 0.000017007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043729 RMS 0.000007732 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= -7.53D-08 DEPred=-5.93D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.62D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00266 0.00369 0.00460 0.00728 Eigenvalues --- 0.00804 0.01007 0.01293 0.01507 0.01644 Eigenvalues --- 0.01730 0.01799 0.01990 0.02059 0.02072 Eigenvalues --- 0.02108 0.02136 0.02143 0.02174 0.02180 Eigenvalues --- 0.02181 0.02189 0.02211 0.02215 0.02233 Eigenvalues --- 0.02243 0.02246 0.02269 0.02276 0.02285 Eigenvalues --- 0.02410 0.02514 0.02555 0.02783 0.02900 Eigenvalues --- 0.03880 0.04813 0.04915 0.05056 0.05435 Eigenvalues --- 0.05622 0.05700 0.05871 0.05958 0.06442 Eigenvalues --- 0.06803 0.08072 0.08848 0.09385 0.12847 Eigenvalues --- 0.14707 0.15929 0.15954 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16030 0.16097 0.16169 0.16788 0.17002 Eigenvalues --- 0.17793 0.18980 0.19793 0.22011 0.22331 Eigenvalues --- 0.22692 0.23138 0.23567 0.23763 0.24067 Eigenvalues --- 0.24329 0.24721 0.24884 0.24994 0.25011 Eigenvalues --- 0.25051 0.25241 0.25602 0.25946 0.26215 Eigenvalues --- 0.26790 0.27911 0.28984 0.29543 0.30826 Eigenvalues --- 0.32076 0.33122 0.33754 0.34435 0.34467 Eigenvalues --- 0.34499 0.34689 0.34786 0.34855 0.35088 Eigenvalues --- 0.35373 0.35405 0.35419 0.35487 0.35493 Eigenvalues --- 0.35554 0.35628 0.35845 0.35939 0.36096 Eigenvalues --- 0.36861 0.41237 0.41689 0.42378 0.42795 Eigenvalues --- 0.42947 0.43490 0.45193 0.45477 0.46450 Eigenvalues --- 0.46741 0.47026 0.47541 0.47643 0.47754 Eigenvalues --- 0.48408 0.48561 0.49288 0.52116 0.53033 Eigenvalues --- 0.53232 0.55785 0.56220 0.57584 0.61689 Eigenvalues --- 0.63270 0.67659 1.26589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.04546944D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60902 0.23857 -0.84759 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00251173 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30160 -0.00004 0.00006 -0.00016 -0.00010 3.30150 R2 3.23246 0.00002 -0.00006 0.00005 -0.00001 3.23246 R3 2.55178 -0.00001 0.00003 -0.00004 -0.00002 2.55176 R4 2.53091 0.00001 0.00003 0.00002 0.00005 2.53096 R5 2.65399 0.00003 -0.00004 0.00007 0.00003 2.65402 R6 1.84543 0.00002 -0.00001 0.00002 0.00001 1.84545 R7 2.55024 0.00002 -0.00001 0.00005 0.00004 2.55027 R8 2.73663 0.00000 0.00002 0.00001 0.00003 2.73666 R9 2.53379 -0.00001 -0.00002 -0.00002 -0.00004 2.53374 R10 2.45364 0.00002 -0.00005 0.00004 -0.00000 2.45364 R11 2.60119 -0.00002 0.00005 -0.00005 -0.00001 2.60118 R12 2.49961 0.00001 -0.00002 0.00002 0.00000 2.49961 R13 2.50128 -0.00001 0.00001 0.00001 0.00001 2.50129 R14 2.55608 -0.00003 0.00002 -0.00005 -0.00003 2.55605 R15 2.19714 -0.00002 -0.00001 -0.00001 -0.00002 2.19712 R16 2.94788 -0.00001 -0.00005 -0.00003 -0.00007 2.94781 R17 2.92109 0.00002 -0.00003 0.00001 -0.00002 2.92107 R18 2.89769 0.00002 -0.00003 0.00003 0.00000 2.89769 R19 2.89047 0.00001 -0.00001 0.00002 0.00001 2.89048 R20 2.84339 0.00001 -0.00003 0.00003 -0.00000 2.84339 R21 2.06799 -0.00000 0.00001 0.00000 0.00001 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05970 0.00000 0.00002 0.00000 0.00002 2.05972 R24 2.63641 0.00003 -0.00006 0.00007 0.00002 2.63642 R25 2.63865 -0.00002 0.00002 -0.00006 -0.00004 2.63861 R26 2.06172 -0.00000 0.00000 -0.00001 -0.00001 2.06172 R27 2.06546 -0.00000 0.00002 -0.00001 0.00002 2.06548 R28 2.06553 -0.00000 0.00001 -0.00001 0.00001 2.06553 R29 2.61662 -0.00001 0.00005 -0.00003 0.00002 2.61664 R30 2.62887 0.00002 -0.00002 0.00004 0.00002 2.62889 R31 2.04876 0.00000 -0.00000 0.00001 0.00000 2.04876 R32 2.59442 0.00001 -0.00000 0.00002 0.00002 2.59444 R33 2.77699 0.00001 -0.00002 0.00004 0.00001 2.77700 R34 2.62009 0.00002 -0.00006 0.00003 -0.00003 2.62006 R35 2.04740 0.00000 -0.00001 0.00000 -0.00000 2.04740 R36 2.61860 -0.00002 0.00003 -0.00005 -0.00002 2.61858 R37 2.04870 0.00000 -0.00001 -0.00000 -0.00001 2.04869 R38 2.04318 0.00000 0.00001 0.00000 0.00001 2.04319 R39 2.04223 -0.00000 -0.00001 -0.00001 -0.00002 2.04222 R40 2.65100 0.00000 0.00000 0.00001 0.00001 2.65101 R41 2.65005 0.00001 -0.00003 0.00000 -0.00002 2.65003 R42 2.04368 0.00000 -0.00000 0.00001 0.00001 2.04368 R43 2.61619 -0.00002 0.00001 -0.00002 -0.00002 2.61617 R44 2.05014 0.00000 0.00001 0.00000 0.00002 2.05016 R45 2.61784 -0.00000 0.00001 0.00000 0.00002 2.61785 R46 2.04873 -0.00000 0.00001 -0.00001 0.00000 2.04873 R47 2.65013 0.00001 -0.00003 0.00002 -0.00002 2.65012 R48 2.04979 0.00000 -0.00000 0.00001 0.00000 2.04980 R49 2.64798 -0.00000 -0.00002 -0.00001 -0.00003 2.64796 R50 2.05005 0.00001 -0.00001 0.00001 0.00000 2.05005 R51 2.69914 -0.00000 0.00003 -0.00000 0.00003 2.69917 A1 1.56375 0.00001 -0.00002 0.00004 0.00002 1.56376 A2 1.86931 -0.00001 0.00020 -0.00015 0.00005 1.86936 A3 2.09771 0.00000 -0.00009 0.00004 -0.00006 2.09765 A4 1.91098 -0.00001 -0.00001 -0.00000 -0.00001 1.91097 A5 2.27383 0.00000 0.00010 -0.00004 0.00006 2.27389 A6 1.95555 -0.00000 0.00004 -0.00002 0.00002 1.95557 A7 1.79358 -0.00000 0.00002 0.00000 0.00003 1.79361 A8 1.79146 0.00001 0.00000 0.00005 0.00005 1.79151 A9 1.87380 -0.00001 0.00006 -0.00006 0.00000 1.87381 A10 1.90499 -0.00000 0.00014 -0.00010 0.00004 1.90503 A11 1.93161 0.00000 -0.00004 0.00001 -0.00003 1.93157 A12 1.91945 0.00001 -0.00004 0.00009 0.00005 1.91950 A13 1.90855 0.00000 -0.00003 0.00007 0.00004 1.90859 A14 1.92479 -0.00001 -0.00009 -0.00000 -0.00009 1.92470 A15 1.94179 -0.00001 -0.00003 -0.00002 -0.00005 1.94174 A16 1.96954 -0.00000 0.00007 -0.00001 0.00006 1.96960 A17 1.85532 0.00001 0.00003 0.00004 0.00007 1.85539 A18 1.92022 0.00001 0.00002 0.00005 0.00007 1.92029 A19 1.90040 0.00000 -0.00005 -0.00001 -0.00006 1.90033 A20 1.87305 -0.00001 -0.00005 -0.00005 -0.00010 1.87295 A21 1.94425 0.00002 0.00003 0.00001 0.00005 1.94430 A22 1.89320 -0.00000 -0.00007 0.00003 -0.00005 1.89316 A23 1.87762 -0.00001 0.00005 -0.00004 0.00001 1.87763 A24 1.89633 -0.00001 0.00008 -0.00002 0.00006 1.89639 A25 1.94580 -0.00000 -0.00007 0.00002 -0.00006 1.94575 A26 1.90570 0.00000 -0.00002 0.00001 -0.00002 1.90568 A27 2.14697 -0.00002 0.00003 -0.00008 -0.00005 2.14692 A28 2.10639 0.00001 -0.00002 0.00004 0.00002 2.10641 A29 2.02982 0.00001 -0.00001 0.00004 0.00003 2.02985 A30 1.92530 -0.00001 0.00000 -0.00001 -0.00001 1.92529 A31 1.93077 -0.00001 0.00003 -0.00005 -0.00002 1.93075 A32 1.91999 0.00000 0.00003 0.00001 0.00004 1.92003 A33 1.89956 0.00000 -0.00002 0.00001 -0.00002 1.89954 A34 1.89635 0.00000 -0.00003 0.00004 0.00000 1.89636 A35 1.89111 0.00000 -0.00001 0.00001 0.00000 1.89111 A36 1.98255 0.00000 -0.00002 0.00002 0.00000 1.98256 A37 2.10926 -0.00000 -0.00012 0.00001 -0.00011 2.10915 A38 2.19107 -0.00000 0.00013 -0.00003 0.00010 2.19117 A39 2.08242 0.00001 -0.00000 0.00002 0.00001 2.08244 A40 2.04276 0.00001 -0.00002 0.00004 0.00001 2.04278 A41 2.15800 -0.00001 0.00003 -0.00005 -0.00003 2.15797 A42 2.13399 -0.00000 -0.00001 -0.00000 -0.00001 2.13398 A43 2.05660 -0.00001 -0.00001 -0.00001 -0.00001 2.05659 A44 2.09256 0.00001 0.00001 0.00001 0.00003 2.09259 A45 2.00071 0.00001 -0.00007 0.00003 -0.00003 2.00068 A46 2.07725 0.00000 -0.00003 0.00000 -0.00003 2.07722 A47 2.20522 -0.00001 0.00010 -0.00004 0.00006 2.20528 A48 2.04861 0.00000 -0.00002 0.00001 -0.00001 2.04860 A49 2.11047 0.00000 -0.00006 0.00002 -0.00004 2.11043 A50 2.12410 -0.00000 0.00008 -0.00003 0.00005 2.12416 A51 2.06654 -0.00000 0.00001 -0.00002 -0.00001 2.06653 A52 2.12152 0.00000 -0.00001 0.00000 -0.00001 2.12151 A53 2.09513 0.00000 -0.00000 0.00002 0.00002 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0.00000 -0.00032 0.00031 -0.00001 -3.11816 D61 1.06234 0.00000 -0.00031 0.00034 0.00003 1.06237 D62 -1.02638 0.00000 -0.00034 0.00035 0.00001 -1.02637 D63 1.92166 0.00000 0.00070 -0.00021 0.00048 1.92215 D64 -1.24832 0.00000 0.00069 -0.00012 0.00057 -1.24775 D65 -2.18152 -0.00000 0.00073 -0.00021 0.00052 -2.18100 D66 0.93168 -0.00000 0.00072 -0.00011 0.00061 0.93229 D67 -0.11638 -0.00000 0.00065 -0.00022 0.00042 -0.11596 D68 2.99683 0.00000 0.00064 -0.00013 0.00051 2.99734 D69 -0.00138 -0.00000 -0.00003 -0.00007 -0.00010 -0.00148 D70 3.14113 -0.00000 -0.00003 -0.00009 -0.00012 3.14101 D71 3.13605 0.00000 0.00006 -0.00002 0.00004 3.13609 D72 -0.00462 -0.00000 0.00006 -0.00004 0.00001 -0.00461 D73 3.14133 0.00000 0.00004 0.00006 0.00010 3.14144 D74 0.00807 0.00000 0.00002 0.00009 0.00011 0.00818 D75 0.00380 0.00000 -0.00005 0.00002 -0.00003 0.00377 D76 -3.12947 0.00000 -0.00007 0.00005 -0.00002 -3.12949 D77 -3.13861 -0.00000 -0.00003 0.00001 -0.00003 -3.13863 D78 0.00302 -0.00000 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-0.00003 0.00003 0.00000 -3.14014 D97 3.14081 -0.00000 0.00001 -0.00005 -0.00003 3.14078 D98 -0.00221 -0.00000 0.00002 -0.00003 -0.00002 -0.00222 D99 -0.00211 -0.00000 0.00003 -0.00003 0.00000 -0.00211 D100 3.13805 -0.00000 0.00003 -0.00001 0.00002 3.13807 D101 -3.13746 -0.00000 -0.00023 0.00000 -0.00023 -3.13769 D102 0.01033 -0.00000 -0.00053 -0.00001 -0.00055 0.00979 D103 0.00380 -0.00000 -0.00025 -0.00001 -0.00027 0.00354 D104 -3.13159 -0.00000 -0.00055 -0.00003 -0.00059 -3.13217 D105 3.13828 0.00000 0.00018 -0.00000 0.00017 3.13846 D106 -0.00150 -0.00000 0.00015 -0.00001 0.00013 -0.00137 D107 -0.00299 0.00000 0.00020 0.00001 0.00021 -0.00277 D108 3.14041 0.00000 0.00017 0.00000 0.00017 3.14058 D109 -0.00202 0.00000 0.00013 0.00001 0.00014 -0.00188 D110 -3.14061 -0.00000 -0.00003 -0.00001 -0.00003 -3.14064 D111 3.13347 0.00000 0.00043 0.00002 0.00045 3.13392 D112 -0.00512 0.00000 0.00027 0.00001 0.00028 -0.00484 D113 0.00041 -0.00000 -0.00003 -0.00000 -0.00003 0.00037 D114 -3.14004 -0.00000 -0.00008 -0.00001 -0.00009 -3.14012 D115 3.14017 -0.00000 0.00000 0.00000 0.00001 3.14017 D116 -0.00028 -0.00000 -0.00004 -0.00000 -0.00004 -0.00032 D117 -0.00063 -0.00000 0.00004 0.00000 0.00005 -0.00058 D118 -3.14105 -0.00000 -0.00003 -0.00001 -0.00004 -3.14109 D119 3.13797 0.00000 0.00020 0.00001 0.00022 3.13819 D120 -0.00245 0.00000 0.00013 0.00000 0.00013 -0.00232 D121 0.00143 0.00000 -0.00009 -0.00000 -0.00010 0.00133 D122 -3.14134 0.00000 -0.00002 0.00001 -0.00001 -3.14135 D123 -3.14131 -0.00000 -0.00005 0.00000 -0.00005 -3.14136 D124 -0.00089 0.00000 0.00003 0.00002 0.00004 -0.00085 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.016179 0.000006 NO RMS Displacement 0.002512 0.000004 NO Predicted change in Energy=-8.466789D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751251 -1.695648 2.570291 2 9 0 -3.565573 -1.125667 1.733345 3 9 0 -6.997958 -1.099397 -1.441220 4 8 0 -0.862998 0.285507 -1.252231 5 7 0 -2.132320 2.034894 0.728535 6 7 0 1.549822 -1.021514 0.233254 7 7 0 -1.828096 2.735624 -0.383985 8 7 0 -3.508364 3.735853 0.734292 9 7 0 8.650563 0.931199 -1.676956 10 6 0 -1.554098 -0.210280 -0.134627 11 6 0 -0.885041 -1.561711 0.264524 12 6 0 -1.432817 0.802450 1.026863 13 6 0 -3.029181 -0.454487 -0.474902 14 6 0 -0.803490 -2.514038 -0.929642 15 6 0 0.478961 -1.380993 0.873488 16 6 0 -3.962557 -0.896165 0.463251 17 6 0 -3.506075 -0.243677 -1.770186 18 6 0 2.650670 -0.966297 1.057751 19 6 0 -5.297275 -1.120228 0.170633 20 6 0 -4.837114 -0.454959 -2.115137 21 6 0 -3.135504 2.641671 1.379063 22 6 0 2.402920 -1.300330 2.366168 23 6 0 -5.711634 -0.890212 -1.132329 24 6 0 3.946372 -0.566952 0.491019 25 6 0 -2.683209 3.743716 -0.337430 26 6 0 5.122354 -0.580417 1.255793 27 6 0 4.017532 -0.159871 -0.849042 28 6 0 6.332581 -0.195989 0.704269 29 6 0 5.222803 0.226187 -1.412388 30 6 0 6.389569 0.210919 -0.636570 31 6 0 7.635940 0.607856 -1.210283 32 1 0 -1.526986 -2.008027 1.030215 33 1 0 -0.375474 1.032929 1.180809 34 1 0 -1.850410 0.402215 1.950676 35 1 0 -0.148689 -2.101769 -1.698784 36 1 0 -1.794711 -2.677151 -1.360377 37 1 0 -0.403489 -3.480058 -0.611008 38 1 0 -1.062861 1.239430 -1.313632 39 1 0 -2.799216 0.088747 -2.522013 40 1 0 -5.985018 -1.461811 0.934939 41 1 0 -5.194825 -0.288258 -3.124873 42 1 0 -3.549599 2.262048 2.302876 43 1 0 3.085630 -1.332349 3.203295 44 1 0 -2.702581 4.507083 -1.103247 45 1 0 5.099539 -0.898908 2.292638 46 1 0 3.109324 -0.150093 -1.441007 47 1 0 7.236056 -0.211001 1.304347 48 1 0 5.266875 0.540740 -2.449689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433996 0.000000 3 F 8.746311 4.675448 0.000000 4 O 4.598092 4.267199 6.292170 0.000000 5 N 5.062014 3.612894 6.181104 2.931718 0.000000 6 N 2.560061 5.331827 8.710595 3.120363 4.810935 7 N 5.917512 4.734077 6.523236 2.772786 1.349547 8 N 7.142578 4.963442 6.347421 4.780076 2.187874 9 N 9.345510 12.848923 15.781479 9.544902 11.102932 10 C 3.851951 2.893662 5.668626 1.404445 2.473903 11 C 2.830539 3.087527 6.363258 2.390240 3.834916 12 C 3.659620 2.960642 6.378028 2.405451 1.448179 13 C 5.010523 2.369505 4.135320 2.417474 2.906826 14 C 3.916186 4.080217 6.374508 2.818697 5.020769 15 C 1.747081 4.142801 7.832080 3.016083 4.302102 16 C 5.224823 1.350336 3.589146 3.734500 3.465725 17 C 6.250823 3.613333 3.610224 2.744844 3.650027 18 C 2.535256 6.254878 9.967878 4.387356 5.656193 19 C 6.532544 2.332571 2.343251 4.864509 4.503664 20 C 7.397456 4.108221 2.353446 4.133581 4.647768 21 C 5.944596 3.808321 6.071913 4.199941 1.340800 22 C 1.710542 6.004489 10.144609 5.125809 5.862932 23 C 7.491796 3.587911 1.339328 4.990587 4.983026 24 C 3.975692 7.634452 11.126338 5.186101 6.616382 25 C 7.059535 5.364472 6.579600 4.013632 2.088021 26 C 4.698743 8.718109 12.427597 6.547095 7.729692 27 C 4.971825 8.068765 11.071332 4.917366 6.717620 28 C 6.073077 9.994836 13.532277 7.472355 8.753969 29 C 6.288876 9.431792 12.292478 6.088197 7.871011 30 C 6.760887 10.320262 13.475543 7.279033 8.821167 31 C 8.185219 11.710847 14.734958 8.505152 10.060534 32 H 2.767631 2.329976 6.071666 3.303141 4.099103 33 H 3.262714 3.891216 7.434994 2.591525 2.072436 34 H 3.399057 2.307258 6.344844 3.353687 2.058821 35 H 4.381761 4.940382 6.927017 2.531547 5.190245 36 H 4.784916 3.887695 5.437796 3.107591 5.165356 37 H 3.825991 4.586712 7.060015 3.847310 5.932784 38 H 5.195242 4.597969 6.380577 0.976569 2.438637 39 H 6.459213 4.491121 4.495468 2.323790 3.846855 40 H 6.935876 2.569856 2.608356 5.837116 5.206998 41 H 8.352931 5.192109 2.596906 4.754022 5.442860 42 H 5.850827 3.435292 6.099897 4.874764 2.130452 43 H 2.445814 6.814835 11.104257 6.169346 6.685040 44 H 7.993604 6.365444 7.070863 4.607382 3.129272 45 H 4.429390 8.686103 12.662200 7.037100 7.959485 46 H 4.903036 7.455367 10.151764 4.000590 6.079138 47 H 6.771964 10.848771 14.523585 8.507484 9.651014 48 H 7.112840 9.913971 12.415038 6.250951 8.190341 6 7 8 9 10 6 N 0.000000 7 N 5.089931 0.000000 8 N 6.961955 2.252622 0.000000 9 N 7.608056 10.711210 12.709041 0.000000 10 C 3.229203 2.969109 4.488446 10.383490 0.000000 11 C 2.494263 4.447135 5.930151 10.045481 1.559911 12 C 3.585079 2.425675 3.605322 10.440391 1.545765 13 C 4.668005 3.409939 4.387564 11.822922 1.533393 14 C 3.019608 5.376478 7.010432 10.089958 2.550051 15 C 1.298409 4.883675 6.488470 8.867135 2.553466 16 C 5.518598 4.296932 4.662118 12.923256 2.574600 17 C 5.493714 3.689635 4.702029 12.213635 2.546838 18 C 1.376485 5.986832 7.755549 6.861329 4.435471 19 C 6.848094 5.216359 5.205712 14.218443 3.864267 20 C 6.828533 4.714965 5.239058 13.565798 3.841937 21 C 6.056738 2.196926 1.323627 12.295379 3.595237 22 C 2.314052 6.461716 7.935329 7.769145 4.806264 23 C 7.389912 5.365499 5.453362 14.487473 4.329298 24 C 2.452860 6.709480 8.610831 5.392029 5.547416 25 C 6.399347 1.322738 1.352602 11.754105 4.117051 26 C 3.742077 7.873611 9.663925 4.830555 6.829735 27 C 2.829026 6.539995 8.621063 4.831237 5.617472 28 C 4.876283 8.739296 10.597381 3.509106 7.931183 29 C 4.213750 7.554473 9.651905 3.509498 6.910107 30 C 5.069383 8.600462 10.595919 2.591004 7.970646 31 C 6.463705 9.735406 11.737174 1.162667 9.288874 32 H 3.327927 4.959118 6.083222 10.933908 2.142308 33 H 2.970751 2.730908 4.161751 9.468185 2.159883 34 H 4.066708 3.300900 3.916829 11.122498 2.193499 35 H 2.790101 5.286726 7.161362 9.307320 2.828337 36 H 4.057917 5.500235 6.960666 11.055503 2.765105 37 H 3.251560 6.380889 7.969909 10.127749 3.498898 38 H 3.785609 1.920527 4.050506 9.725103 1.932105 39 H 5.266717 3.538389 4.940424 11.511789 2.709123 40 H 7.580239 6.052935 5.761058 15.058178 4.726875 41 H 7.570003 5.290671 5.825013 13.974202 4.711958 42 H 6.408525 3.225999 2.152733 12.901712 4.004478 43 H 3.358045 7.318585 8.675448 7.740089 5.824760 44 H 7.101728 2.102410 2.149565 11.916794 4.950834 45 H 4.105677 8.268389 9.899770 5.631761 7.115947 46 H 2.448382 5.815735 7.976610 5.650681 4.843321 47 H 5.842725 9.679458 11.460593 3.491936 8.907158 48 H 4.843068 7.708648 9.866676 3.492696 7.242183 11 12 13 14 15 11 C 0.000000 12 C 2.543713 0.000000 13 C 2.523892 2.526571 0.000000 14 C 1.529578 3.901673 3.066307 0.000000 15 C 1.504658 2.906173 3.870869 2.485910 0.000000 16 C 3.154924 3.098796 1.395134 3.812789 4.486695 17 C 3.570305 3.635417 1.396291 3.628363 4.915588 18 C 3.672190 4.450201 5.905225 4.275097 2.218613 19 C 4.435260 4.400437 2.450342 4.831916 5.824680 20 C 4.744109 4.800258 2.441105 4.681380 6.168473 21 C 4.896448 2.530992 3.610358 6.111443 5.431555 22 C 3.910999 4.574747 6.188284 4.755683 2.436436 23 C 5.069330 5.082862 2.796001 5.173757 6.525920 24 C 4.937955 5.576564 7.043010 5.326407 3.582162 25 C 5.634120 3.475028 4.214676 6.560757 6.142335 26 C 6.167199 6.703357 8.334188 6.605350 4.727386 27 C 5.219234 5.843919 7.062785 5.365711 4.120647 28 C 7.358848 7.835966 9.439272 7.678967 5.974759 29 C 6.581366 7.111913 8.332913 6.637627 5.505660 30 C 7.541494 8.019142 9.443609 7.697492 6.304740 31 C 8.915671 9.342646 10.743098 9.002720 7.714919 32 H 1.094337 2.812056 2.633525 2.149543 2.107501 33 H 2.798463 1.093066 3.463516 4.149479 2.579055 34 H 2.762617 1.089955 2.829641 4.230461 3.125081 35 H 2.165284 4.184808 3.536758 1.091013 2.744093 36 H 2.170716 4.235269 2.692251 1.093003 3.440895 37 H 2.162985 4.699150 4.008349 1.093034 2.718183 38 H 3.220030 2.409509 2.727496 3.781963 3.745307 39 H 3.762030 3.869229 2.130411 3.645964 4.943278 40 H 5.144823 5.085062 3.426270 5.606431 6.464776 41 H 5.628849 5.707824 3.426368 5.390451 7.026579 42 H 5.086834 2.870435 3.920005 6.387588 5.616421 43 H 4.945221 5.450742 7.189623 5.796793 3.496440 44 H 6.481089 4.458023 5.011852 7.275495 6.978476 45 H 6.353562 6.867931 8.598423 6.916465 4.857585 46 H 4.566887 5.256307 6.221516 4.599983 3.713598 47 H 8.298064 8.732322 10.421137 8.656153 6.871161 48 H 7.045092 7.552534 8.585732 6.963587 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371150 0.000000 18 C 6.640265 6.813583 0.000000 19 C 1.384666 2.782717 7.998781 0.000000 20 C 2.758187 1.391149 8.148349 2.424681 0.000000 21 C 3.746867 4.287228 6.826454 4.503935 4.969308 22 C 6.656106 7.289867 1.372921 8.009108 8.556567 23 C 2.367526 2.385237 8.644673 1.386475 1.385692 24 C 7.915826 7.794647 1.469526 9.265731 9.162653 25 C 4.879171 4.316155 7.251277 5.545215 5.042659 26 C 9.124879 9.149849 2.509452 10.489882 10.515223 27 C 8.120718 7.580250 2.480826 9.419535 8.949571 28 C 10.321734 10.145164 3.778200 11.678721 11.522942 29 C 9.441850 8.748835 3.760249 10.723378 10.107411 30 C 10.469085 9.970733 4.270355 11.790074 11.343190 31 C 11.814733 11.188525 5.698671 13.121023 12.550912 32 H 2.736729 3.856419 4.305667 3.967637 4.823090 33 H 4.135632 4.487622 3.628994 5.466320 5.743108 34 H 2.891261 4.123496 4.788513 4.167405 5.117224 35 H 4.546808 3.837922 4.089522 5.564717 4.986648 36 H 3.346204 3.003083 5.341889 4.127464 3.842397 37 H 4.527416 4.630756 4.293209 5.488980 5.574106 38 H 4.015758 2.894364 4.927373 5.069643 4.214065 39 H 3.351897 1.084158 6.605231 3.866815 2.148067 40 H 2.152393 3.866097 8.650764 1.083436 3.410923 41 H 3.842222 2.165420 8.916607 3.400446 1.084119 42 H 3.678188 4.782299 7.100414 4.363555 5.344030 43 H 7.574631 8.328943 2.219581 8.917125 9.582557 44 H 5.765114 4.864168 7.955193 6.326281 5.495636 45 H 9.244904 9.538997 2.743437 10.613464 10.879459 46 H 7.361679 6.624245 2.668398 8.614490 7.980806 47 H 11.251036 11.173505 4.653713 12.617305 12.550451 48 H 9.784289 8.834120 4.627939 11.010275 10.158441 21 22 23 24 25 21 C 0.000000 22 C 6.869345 0.000000 23 C 5.041600 8.846110 0.000000 24 C 7.825398 2.536980 9.798818 0.000000 25 C 2.089359 7.656406 5.592540 7.951071 0.000000 26 C 8.865059 3.024322 11.098396 1.402852 9.064397 27 C 7.998688 3.774280 9.760651 1.402335 7.771722 28 C 9.907184 4.407234 12.203203 2.424269 9.893982 29 C 9.137180 4.955752 10.994849 2.425140 8.719723 30 C 10.034857 5.214755 12.161306 2.801027 9.740916 31 C 11.263442 6.619416 13.431605 4.229363 10.820366 32 H 4.932414 4.210674 4.841217 5.685515 6.024105 33 H 3.200800 3.816891 6.125657 4.659805 3.870278 34 H 2.644498 4.600229 5.107283 6.055787 4.134563 35 H 6.394875 4.865886 5.721459 4.890851 6.515118 36 H 6.131241 5.779522 4.311316 6.390668 6.562269 37 H 6.992843 4.635809 5.929206 5.349948 7.579899 38 H 3.675967 5.657115 5.116574 5.622473 3.138462 39 H 4.674281 7.272281 3.372204 7.416957 4.259654 40 H 5.015529 8.510699 2.162189 9.981500 6.294312 41 H 5.754192 9.428762 2.144684 9.834319 5.507709 42 H 1.081211 6.937365 5.139238 8.214356 3.149157 43 H 7.604154 1.080694 9.817585 2.946718 8.460654 44 H 3.135131 8.475201 6.179485 8.514464 1.081471 45 H 9.010342 2.727324 11.340720 2.164675 9.436227 46 H 7.398961 4.039385 8.857333 2.146426 7.066334 47 H 10.756978 5.066883 13.192475 3.407378 10.804029 48 H 9.469595 5.897817 11.149471 3.408588 8.827487 26 27 28 29 30 26 C 0.000000 27 C 2.414089 0.000000 28 C 1.384418 2.788106 0.000000 29 C 2.789245 1.385308 2.426948 0.000000 30 C 2.411034 2.410226 1.402381 1.401238 0.000000 31 C 3.716401 3.716554 2.451616 2.451478 1.428337 32 H 6.804608 6.139134 8.072331 7.517824 8.388906 33 H 5.730150 4.984132 6.836325 6.222235 7.052969 34 H 7.075865 6.525879 8.298959 7.833998 8.638731 35 H 6.231207 4.674444 7.170323 5.861257 7.016099 36 H 7.686770 6.354551 8.744816 7.594576 8.709034 37 H 6.513663 5.534052 7.608528 6.784809 7.731080 38 H 6.940510 5.290017 7.799033 6.367574 7.553474 39 H 8.801754 7.023439 9.689153 8.099565 9.381023 40 H 11.146906 10.243468 12.384618 11.574737 12.585629 41 H 11.212483 9.490175 12.147096 10.569969 11.859132 42 H 9.185791 8.547616 10.308005 9.741815 10.565724 43 H 2.916575 4.320252 4.251957 5.319875 5.295493 44 H 9.626907 8.185658 10.345055 9.012955 10.066877 45 H 1.084898 3.403978 2.130118 3.874048 3.387647 46 H 3.392669 1.084140 3.872171 2.146905 3.396683 47 H 2.146290 3.872803 1.084706 3.409541 2.159101 48 H 3.874078 2.147972 3.409685 1.084841 2.157921 31 32 33 34 35 31 C 0.000000 32 H 9.788866 0.000000 33 H 8.371425 3.255161 0.000000 34 H 10.001239 2.600215 1.779306 0.000000 35 H 8.257188 3.058746 4.262607 4.741766 0.000000 36 H 9.987541 2.496865 4.715565 4.522020 1.776224 37 H 9.038949 2.474416 4.855764 4.871124 1.774221 38 H 8.722311 4.031750 2.595646 3.460761 3.485350 39 H 10.530080 4.316637 4.525139 4.582951 3.535726 40 H 13.943313 4.492379 6.144197 4.647720 6.434965 41 H 13.003738 5.803051 6.596255 6.117440 5.548517 42 H 11.840393 4.893277 3.583969 2.543672 6.828057 43 H 6.629433 5.143447 4.654485 5.379800 5.923108 44 H 11.049907 6.955598 4.764670 5.186770 7.110130 45 H 4.579751 6.836278 5.911339 7.078958 6.702404 46 H 4.595430 5.572632 4.518548 6.033864 3.806591 47 H 2.674659 8.949601 7.713496 9.130040 8.193184 48 H 2.674528 8.047515 6.727471 8.368879 6.072482 36 37 38 39 40 36 H 0.000000 37 H 1.772488 0.000000 38 H 3.984645 4.816848 0.000000 39 H 3.163640 4.704021 2.408149 0.000000 40 H 4.929929 6.133249 6.048173 4.950160 0.000000 41 H 4.514536 6.282038 4.763145 2.498903 4.299268 42 H 6.394899 7.166624 4.506521 5.344704 4.655066 43 H 6.815667 5.597813 6.650312 8.332471 9.350874 44 H 7.245934 8.326016 3.662034 4.641543 7.110294 45 H 8.002333 6.736231 7.453378 9.303045 11.181574 46 H 5.517434 4.910949 4.399333 6.011361 9.490668 47 H 9.733314 8.527483 8.822108 10.744187 13.285247 48 H 7.836288 7.190312 6.468721 8.079068 11.919354 41 42 43 44 45 41 H 0.000000 42 H 6.218624 0.000000 43 H 10.473861 7.599783 0.000000 44 H 5.770056 4.166448 9.281630 0.000000 45 H 11.648873 9.208655 2.252331 10.081163 0.000000 46 H 8.474278 8.011013 4.792477 7.455308 4.296718 47 H 13.196620 11.110507 4.699943 11.262030 2.452476 48 H 10.516191 10.162675 6.342122 9.003167 4.958856 46 47 48 46 H 0.000000 47 H 4.956874 0.000000 48 H 2.479862 4.305296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757636 0.0624419 0.0596341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6561831474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000019 -0.000145 0.000082 Rot= 1.000000 -0.000097 -0.000010 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3527 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2421 758. Error on total polarization charges = 0.01056 SCF Done: E(RPBE1PBE) = -1793.75107003 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017985 -0.000002590 -0.000031497 2 9 -0.000004017 -0.000001336 -0.000008910 3 9 0.000010879 0.000002190 0.000008118 4 8 0.000043186 -0.000001990 -0.000003466 5 7 0.000030776 0.000005200 0.000020426 6 7 0.000023622 0.000009692 -0.000009636 7 7 0.000023975 -0.000007108 -0.000017106 8 7 0.000008245 -0.000002158 0.000006639 9 7 0.000000015 0.000000737 -0.000010042 10 6 -0.000014600 -0.000007096 0.000017935 11 6 -0.000004747 -0.000012017 -0.000009786 12 6 -0.000005957 0.000012833 0.000008953 13 6 -0.000007096 0.000011168 -0.000048404 14 6 0.000002619 -0.000013879 -0.000019665 15 6 -0.000004139 -0.000008555 0.000049696 16 6 -0.000034255 -0.000016608 0.000032460 17 6 0.000006162 -0.000000189 0.000010284 18 6 -0.000039822 -0.000012113 -0.000015795 19 6 0.000038690 0.000001855 0.000030538 20 6 -0.000018356 -0.000003339 0.000010605 21 6 -0.000025376 -0.000008511 -0.000013123 22 6 0.000025078 0.000002536 0.000012968 23 6 -0.000009797 0.000011178 -0.000041783 24 6 0.000018665 0.000001547 0.000007153 25 6 -0.000032621 -0.000001886 0.000037784 26 6 0.000014322 0.000001503 0.000004051 27 6 -0.000001875 0.000009921 -0.000037754 28 6 -0.000008691 -0.000011277 0.000022756 29 6 -0.000006328 -0.000002509 0.000008851 30 6 0.000004016 0.000006528 -0.000030754 31 6 -0.000009587 0.000002395 0.000021900 32 1 0.000007820 0.000004248 -0.000002677 33 1 0.000000524 -0.000006789 -0.000004198 34 1 0.000001617 0.000005067 -0.000001807 35 1 -0.000000155 0.000004532 -0.000000431 36 1 0.000002917 0.000007403 0.000000970 37 1 -0.000006102 0.000004994 -0.000001839 38 1 -0.000022087 0.000006700 -0.000001355 39 1 0.000004017 0.000003261 0.000003893 40 1 -0.000006831 -0.000003020 -0.000002472 41 1 -0.000003292 0.000003761 -0.000001910 42 1 0.000003163 0.000008869 0.000006361 43 1 0.000004266 -0.000007102 -0.000005661 44 1 0.000004394 -0.000002502 0.000005545 45 1 -0.000000148 0.000000061 -0.000003614 46 1 0.000004741 0.000001678 0.000003480 47 1 0.000003267 -0.000001473 -0.000000967 48 1 -0.000003113 0.000004190 -0.000006716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049696 RMS 0.000015192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031555 RMS 0.000007289 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= -9.82D-08 DEPred=-8.47D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.81D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00252 0.00367 0.00464 0.00718 Eigenvalues --- 0.00805 0.00998 0.01293 0.01488 0.01563 Eigenvalues --- 0.01729 0.01800 0.01992 0.02004 0.02063 Eigenvalues --- 0.02073 0.02135 0.02142 0.02174 0.02180 Eigenvalues --- 0.02182 0.02187 0.02211 0.02215 0.02217 Eigenvalues --- 0.02237 0.02246 0.02270 0.02277 0.02285 Eigenvalues --- 0.02413 0.02478 0.02517 0.02821 0.02907 Eigenvalues --- 0.03883 0.04815 0.04903 0.05019 0.05482 Eigenvalues --- 0.05617 0.05696 0.05890 0.05912 0.06508 Eigenvalues --- 0.06839 0.08082 0.09051 0.09425 0.12890 Eigenvalues --- 0.14700 0.15805 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16052 0.16109 0.16208 0.16520 0.16990 Eigenvalues --- 0.17855 0.18974 0.20016 0.22000 0.22222 Eigenvalues --- 0.22639 0.22923 0.23514 0.23839 0.24065 Eigenvalues --- 0.24329 0.24774 0.24958 0.24972 0.25012 Eigenvalues --- 0.25132 0.25280 0.25570 0.26036 0.26239 Eigenvalues --- 0.27149 0.28022 0.28806 0.29449 0.30603 Eigenvalues --- 0.32132 0.33111 0.33815 0.34438 0.34469 Eigenvalues --- 0.34500 0.34675 0.34795 0.34930 0.35176 Eigenvalues --- 0.35402 0.35405 0.35432 0.35484 0.35498 Eigenvalues --- 0.35558 0.35630 0.35843 0.35922 0.36059 Eigenvalues --- 0.37293 0.41411 0.41709 0.42394 0.42762 Eigenvalues --- 0.42938 0.43628 0.45045 0.45466 0.46455 Eigenvalues --- 0.46754 0.46966 0.47514 0.47639 0.47780 Eigenvalues --- 0.48452 0.48566 0.49141 0.52212 0.52903 Eigenvalues --- 0.53673 0.54389 0.56735 0.58263 0.61714 Eigenvalues --- 0.63627 0.71108 1.27422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.71921841D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.66704 -1.66704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00442257 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30150 -0.00003 -0.00017 0.00001 -0.00015 3.30135 R2 3.23246 0.00002 -0.00001 0.00001 0.00000 3.23246 R3 2.55176 -0.00001 -0.00003 -0.00000 -0.00003 2.55173 R4 2.53096 -0.00001 0.00009 -0.00004 0.00005 2.53101 R5 2.65402 0.00002 0.00005 0.00000 0.00005 2.65407 R6 1.84545 0.00001 0.00002 0.00000 0.00003 1.84547 R7 2.55027 0.00000 0.00006 -0.00003 0.00004 2.55031 R8 2.73666 -0.00001 0.00005 -0.00003 0.00002 2.73669 R9 2.53374 0.00001 -0.00007 0.00004 -0.00004 2.53371 R10 2.45364 0.00002 -0.00001 0.00001 0.00001 2.45365 R11 2.60118 -0.00002 -0.00002 -0.00000 -0.00002 2.60116 R12 2.49961 0.00002 0.00000 0.00001 0.00001 2.49962 R13 2.50129 -0.00002 0.00002 -0.00002 0.00000 2.50129 R14 2.55605 -0.00002 -0.00005 0.00000 -0.00005 2.55600 R15 2.19712 0.00000 -0.00003 0.00001 -0.00002 2.19711 R16 2.94781 0.00001 -0.00012 0.00005 -0.00007 2.94774 R17 2.92107 0.00002 -0.00003 0.00002 -0.00001 2.92106 R18 2.89769 0.00002 0.00001 0.00003 0.00003 2.89773 R19 2.89048 0.00001 0.00002 0.00000 0.00002 2.89050 R20 2.84339 0.00001 -0.00000 0.00002 0.00002 2.84341 R21 2.06800 -0.00001 0.00002 -0.00001 0.00001 2.06801 R22 2.06560 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05972 -0.00001 0.00003 -0.00002 0.00002 2.05973 R24 2.63642 0.00003 0.00003 0.00002 0.00004 2.63647 R25 2.63861 -0.00001 -0.00006 0.00001 -0.00005 2.63856 R26 2.06172 -0.00000 -0.00001 -0.00000 -0.00001 2.06171 R27 2.06548 -0.00001 0.00003 -0.00001 0.00001 2.06549 R28 2.06553 -0.00001 0.00001 -0.00001 0.00000 2.06553 R29 2.61664 -0.00002 0.00004 -0.00004 0.00000 2.61664 R30 2.62889 0.00001 0.00003 0.00000 0.00004 2.62893 R31 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R32 2.59444 0.00001 0.00003 -0.00000 0.00003 2.59447 R33 2.77700 0.00002 0.00002 0.00003 0.00005 2.77705 R34 2.62006 0.00003 -0.00005 0.00004 -0.00000 2.62005 R35 2.04740 0.00000 -0.00001 0.00001 -0.00000 2.04740 R36 2.61858 -0.00001 -0.00003 -0.00000 -0.00004 2.61854 R37 2.04869 0.00000 -0.00001 0.00001 -0.00001 2.04868 R38 2.04319 -0.00000 0.00002 -0.00001 0.00001 2.04320 R39 2.04222 -0.00000 -0.00003 0.00000 -0.00003 2.04219 R40 2.65101 0.00001 0.00002 0.00001 0.00003 2.65103 R41 2.65003 0.00002 -0.00004 0.00004 0.00000 2.65003 R42 2.04368 -0.00000 0.00001 -0.00001 0.00000 2.04369 R43 2.61617 -0.00001 -0.00003 -0.00001 -0.00003 2.61614 R44 2.05016 -0.00000 0.00003 -0.00001 0.00002 2.05018 R45 2.61785 -0.00001 0.00003 -0.00002 0.00001 2.61786 R46 2.04873 -0.00001 0.00000 -0.00001 -0.00001 2.04872 R47 2.65012 0.00002 -0.00003 0.00003 0.00000 2.65012 R48 2.04980 0.00000 0.00001 -0.00000 0.00001 2.04980 R49 2.64796 0.00000 -0.00004 0.00001 -0.00003 2.64792 R50 2.05005 0.00001 0.00000 0.00000 0.00001 2.05006 R51 2.69917 -0.00001 0.00004 -0.00003 0.00001 2.69918 A1 1.56376 0.00000 0.00003 -0.00000 0.00002 1.56379 A2 1.86936 -0.00002 0.00009 -0.00010 -0.00001 1.86936 A3 2.09765 0.00000 -0.00009 0.00006 -0.00004 2.09761 A4 1.91097 0.00000 -0.00002 0.00002 0.00000 1.91097 A5 2.27389 -0.00001 0.00010 -0.00007 0.00003 2.27392 A6 1.95557 -0.00000 0.00003 -0.00001 0.00002 1.95559 A7 1.79361 -0.00002 0.00004 -0.00005 -0.00001 1.79360 A8 1.79151 -0.00000 0.00008 -0.00005 0.00003 1.79154 A9 1.87381 -0.00000 0.00001 -0.00003 -0.00003 1.87378 A10 1.90503 -0.00000 0.00006 -0.00006 0.00000 1.90503 A11 1.93157 0.00000 -0.00006 0.00006 -0.00000 1.93157 A12 1.91950 0.00000 0.00008 -0.00001 0.00007 1.91958 A13 1.90859 -0.00000 0.00006 -0.00003 0.00003 1.90862 A14 1.92470 0.00000 -0.00014 0.00007 -0.00007 1.92463 A15 1.94174 -0.00000 -0.00008 0.00002 -0.00006 1.94168 A16 1.96960 -0.00000 0.00011 -0.00003 0.00008 1.96968 A17 1.85539 0.00000 0.00012 -0.00005 0.00006 1.85545 A18 1.92029 0.00000 0.00011 -0.00003 0.00008 1.92037 A19 1.90033 0.00000 -0.00011 0.00005 -0.00006 1.90028 A20 1.87295 -0.00000 -0.00016 0.00005 -0.00012 1.87283 A21 1.94430 0.00000 0.00008 -0.00004 0.00004 1.94434 A22 1.89316 0.00000 -0.00008 0.00007 -0.00001 1.89315 A23 1.87763 -0.00001 0.00001 -0.00004 -0.00003 1.87760 A24 1.89639 -0.00001 0.00010 -0.00006 0.00005 1.89643 A25 1.94575 0.00000 -0.00009 0.00004 -0.00005 1.94570 A26 1.90568 0.00000 -0.00003 0.00002 -0.00000 1.90568 A27 2.14692 -0.00001 -0.00008 -0.00000 -0.00008 2.14684 A28 2.10641 0.00000 0.00003 0.00001 0.00004 2.10645 A29 2.02985 0.00000 0.00005 -0.00001 0.00004 2.02989 A30 1.92529 -0.00000 -0.00002 0.00001 -0.00001 1.92528 A31 1.93075 -0.00001 -0.00003 -0.00001 -0.00004 1.93071 A32 1.92003 -0.00000 0.00007 -0.00004 0.00003 1.92007 A33 1.89954 0.00000 -0.00003 0.00001 -0.00001 1.89953 A34 1.89636 0.00000 0.00001 0.00002 0.00003 1.89638 A35 1.89111 0.00000 0.00000 0.00001 0.00001 1.89112 A36 1.98256 0.00000 0.00001 0.00000 0.00001 1.98257 A37 2.10915 0.00001 -0.00018 0.00007 -0.00011 2.10904 A38 2.19117 -0.00001 0.00017 -0.00007 0.00010 2.19127 A39 2.08244 0.00001 0.00002 -0.00001 0.00002 2.08245 A40 2.04278 0.00000 0.00002 0.00001 0.00003 2.04280 A41 2.15797 -0.00001 -0.00004 0.00000 -0.00004 2.15793 A42 2.13398 0.00000 -0.00002 0.00001 -0.00001 2.13397 A43 2.05659 -0.00001 -0.00002 0.00000 -0.00002 2.05657 A44 2.09259 0.00000 0.00004 -0.00001 0.00003 2.09262 A45 2.00068 0.00001 -0.00005 0.00001 -0.00004 2.00064 A46 2.07722 0.00001 -0.00005 0.00003 -0.00002 2.07720 A47 2.20528 -0.00001 0.00011 -0.00004 0.00007 2.20535 A48 2.04860 0.00000 -0.00001 0.00001 -0.00000 2.04860 A49 2.11043 0.00001 -0.00007 0.00005 -0.00002 2.11040 A50 2.12416 -0.00001 0.00009 -0.00006 0.00003 2.12418 A51 2.06653 -0.00000 -0.00002 -0.00000 -0.00002 2.06651 A52 2.12151 0.00000 -0.00001 0.00001 -0.00000 2.12151 A53 2.09515 0.00000 0.00003 -0.00001 0.00002 2.09517 A54 1.92679 0.00000 -0.00003 0.00002 -0.00001 1.92678 A55 2.14386 0.00001 0.00011 -0.00003 0.00009 2.14395 A56 2.21251 -0.00001 -0.00009 0.00001 -0.00008 2.21243 A57 1.92218 -0.00001 -0.00001 -0.00000 -0.00001 1.92217 A58 2.10680 0.00001 -0.00007 -0.00000 -0.00007 2.10673 A59 2.25420 0.00000 0.00008 0.00000 0.00008 2.25428 A60 2.06901 -0.00001 -0.00002 -0.00001 -0.00003 2.06898 A61 2.08474 0.00000 -0.00003 0.00002 -0.00000 2.08474 A62 2.12943 0.00000 0.00005 -0.00001 0.00003 2.12947 A63 2.12501 -0.00001 0.00014 -0.00003 0.00010 2.12511 A64 2.08536 0.00000 -0.00004 0.00001 -0.00003 2.08533 A65 2.07282 0.00001 -0.00010 0.00002 -0.00007 2.07274 A66 2.00186 0.00002 -0.00008 0.00007 -0.00001 2.00185 A67 2.12305 -0.00001 0.00007 -0.00007 0.00000 2.12306 A68 2.15826 -0.00000 0.00001 0.00000 0.00001 2.15827 A69 2.10943 -0.00000 0.00004 -0.00001 0.00002 2.10945 A70 2.10157 0.00000 0.00014 0.00000 0.00014 2.10171 A71 2.07218 0.00000 -0.00017 0.00001 -0.00016 2.07202 A72 2.11022 -0.00001 0.00005 -0.00001 0.00004 2.11026 A73 2.07360 0.00000 0.00000 -0.00001 -0.00001 2.07359 A74 2.09936 0.00000 -0.00005 0.00002 -0.00003 2.09933 A75 2.09093 -0.00000 0.00007 -0.00002 0.00005 2.09098 A76 2.09889 0.00000 -0.00005 0.00001 -0.00003 2.09886 A77 2.09337 0.00000 -0.00002 0.00001 -0.00002 2.09335 A78 2.09009 -0.00000 0.00005 -0.00002 0.00004 2.09012 A79 2.10016 -0.00000 -0.00005 0.00001 -0.00005 2.10012 A80 2.09294 0.00000 -0.00000 0.00001 0.00001 2.09295 A81 2.09289 0.00001 -0.00011 0.00003 -0.00007 2.09282 A82 2.09455 -0.00001 0.00008 -0.00003 0.00005 2.09460 A83 2.09575 0.00000 0.00003 -0.00000 0.00003 2.09577 A84 3.14135 0.00002 -0.00026 0.00018 -0.00007 3.14128 A85 3.14127 0.00001 -0.00015 0.00019 0.00005 3.14132 D1 0.00668 0.00000 -0.00004 0.00003 -0.00001 0.00666 D2 3.12314 0.00000 0.00009 0.00002 0.00011 3.12326 D3 -0.00425 -0.00000 0.00015 -0.00001 0.00014 -0.00411 D4 3.13455 0.00000 0.00082 0.00007 0.00089 3.13544 D5 -2.80944 -0.00001 0.00091 -0.00087 0.00004 -2.80940 D6 -0.72938 -0.00001 0.00104 -0.00093 0.00011 -0.72927 D7 1.39193 -0.00001 0.00086 -0.00084 0.00002 1.39195 D8 3.10606 -0.00000 -0.00023 0.00029 0.00006 3.10611 D9 -0.00006 0.00000 -0.00006 0.00022 0.00016 0.00010 D10 -0.98488 0.00000 -0.00059 0.00065 0.00006 -0.98481 D11 1.10158 0.00000 -0.00046 0.00060 0.00014 1.10172 D12 -3.12230 0.00000 -0.00053 0.00064 0.00012 -3.12218 D13 2.11288 -0.00000 -0.00079 0.00073 -0.00007 2.11281 D14 -2.08386 -0.00001 -0.00067 0.00068 0.00001 -2.08385 D15 -0.02454 -0.00001 -0.00074 0.00073 -0.00001 -0.02455 D16 -0.00505 -0.00000 0.00016 -0.00028 -0.00013 -0.00518 D17 -3.13960 0.00000 0.00009 -0.00008 0.00000 -3.13960 D18 -3.10645 0.00000 0.00035 -0.00036 -0.00001 -3.10646 D19 0.04219 0.00001 0.00028 -0.00016 0.00012 0.04231 D20 -0.00708 -0.00000 -0.00008 -0.00004 -0.00012 -0.00720 D21 -3.12216 -0.00000 -0.00022 -0.00003 -0.00025 -3.12241 D22 0.00375 -0.00000 0.00021 0.00003 0.00024 0.00399 D23 -3.13528 0.00000 -0.00027 0.00001 -0.00026 -3.13553 D24 0.00521 0.00000 -0.00005 -0.00010 -0.00015 0.00506 D25 -3.14116 -0.00000 0.00003 -0.00006 -0.00003 -3.14119 D26 0.00764 0.00000 -0.00017 0.00021 0.00003 0.00767 D27 -3.14135 -0.00000 -0.00010 -0.00000 -0.00010 -3.14145 D28 -0.00813 -0.00000 0.00014 -0.00007 0.00007 -0.00806 D29 3.13834 -0.00000 0.00006 -0.00010 -0.00004 3.13830 D30 -0.92425 -0.00000 0.00059 -0.00044 0.00015 -0.92411 D31 1.24406 -0.00000 0.00076 -0.00049 0.00027 1.24433 D32 -2.99064 -0.00000 0.00069 -0.00048 0.00021 -2.99043 D33 -2.99500 0.00000 0.00047 -0.00035 0.00012 -2.99488 D34 -0.82668 0.00000 0.00064 -0.00039 0.00025 -0.82644 D35 1.22180 0.00000 0.00057 -0.00039 0.00018 1.22198 D36 1.17225 -0.00000 0.00056 -0.00041 0.00014 1.17239 D37 -2.94263 -0.00000 0.00073 -0.00046 0.00027 -2.94236 D38 -0.89415 -0.00000 0.00066 -0.00045 0.00021 -0.89394 D39 1.16603 0.00001 -0.00033 0.00026 -0.00007 1.16596 D40 -0.91851 0.00000 -0.00035 0.00024 -0.00011 -0.91862 D41 -3.01945 0.00000 -0.00033 0.00022 -0.00011 -3.01956 D42 -3.06571 -0.00000 -0.00024 0.00018 -0.00006 -3.06577 D43 1.13294 -0.00000 -0.00026 0.00016 -0.00010 1.13284 D44 -0.96800 -0.00000 -0.00023 0.00014 -0.00010 -0.96810 D45 -0.95944 0.00000 -0.00021 0.00019 -0.00002 -0.95946 D46 -3.04398 0.00000 -0.00023 0.00016 -0.00007 -3.04404 D47 1.13827 0.00000 -0.00020 0.00014 -0.00006 1.13820 D48 -3.09577 0.00000 -0.00015 0.00009 -0.00006 -3.09584 D49 0.05001 0.00000 -0.00039 0.00018 -0.00020 0.04981 D50 1.12669 0.00000 -0.00016 0.00012 -0.00005 1.12665 D51 -2.01070 0.00000 -0.00040 0.00021 -0.00019 -2.01089 D52 -0.98610 -0.00000 -0.00021 0.00010 -0.00011 -0.98621 D53 2.15969 -0.00000 -0.00044 0.00020 -0.00025 2.15944 D54 1.12588 -0.00000 -0.00005 0.00026 0.00021 1.12609 D55 -0.97678 0.00000 0.00002 0.00025 0.00027 -0.97651 D56 -3.06552 0.00000 -0.00001 0.00027 0.00026 -3.06526 D57 -1.07007 0.00000 -0.00021 0.00030 0.00009 -1.06998 D58 3.11046 0.00000 -0.00015 0.00029 0.00014 3.11060 D59 1.02172 0.00000 -0.00017 0.00031 0.00014 1.02186 D60 -3.11816 -0.00000 -0.00002 0.00024 0.00022 -3.11794 D61 1.06237 0.00000 0.00005 0.00022 0.00027 1.06264 D62 -1.02637 0.00000 0.00002 0.00024 0.00027 -1.02610 D63 1.92215 0.00000 0.00080 -0.00044 0.00037 1.92251 D64 -1.24775 0.00000 0.00095 -0.00045 0.00051 -1.24724 D65 -2.18100 -0.00000 0.00086 -0.00045 0.00041 -2.18059 D66 0.93229 -0.00000 0.00102 -0.00046 0.00055 0.93285 D67 -0.11596 0.00000 0.00070 -0.00038 0.00032 -0.11563 D68 2.99734 0.00000 0.00085 -0.00039 0.00046 2.99780 D69 -0.00148 -0.00000 -0.00016 0.00002 -0.00014 -0.00162 D70 3.14101 -0.00000 -0.00020 0.00004 -0.00016 3.14085 D71 3.13609 -0.00000 0.00006 -0.00007 -0.00001 3.13608 D72 -0.00461 -0.00000 0.00002 -0.00005 -0.00003 -0.00464 D73 3.14144 0.00000 0.00017 -0.00004 0.00014 3.14158 D74 0.00818 0.00000 0.00019 -0.00005 0.00014 0.00832 D75 0.00377 0.00000 -0.00005 0.00005 0.00000 0.00377 D76 -3.12949 0.00000 -0.00003 0.00004 0.00001 -3.12948 D77 -3.13863 -0.00000 -0.00004 0.00004 0.00000 -3.13863 D78 0.00299 -0.00000 -0.00005 0.00003 -0.00002 0.00298 D79 0.00209 0.00000 -0.00000 0.00002 0.00002 0.00210 D80 -3.13947 0.00000 -0.00001 0.00001 0.00000 -3.13947 D81 -0.00054 0.00000 0.00005 -0.00002 0.00003 -0.00051 D82 -3.14082 0.00000 -0.00001 -0.00000 -0.00001 -3.14083 D83 3.13255 0.00000 0.00003 -0.00001 0.00003 3.13258 D84 -0.00772 0.00000 -0.00003 0.00001 -0.00001 -0.00774 D85 0.00133 0.00000 -0.00024 -0.00001 -0.00025 0.00108 D86 -3.13717 -0.00000 -0.00097 -0.00010 -0.00107 -3.13824 D87 3.14013 -0.00000 0.00028 0.00001 0.00029 3.14043 D88 0.00164 -0.00000 -0.00045 -0.00008 -0.00053 0.00110 D89 -3.06318 -0.00001 -0.00760 -0.00033 -0.00793 -3.07110 D90 0.07879 -0.00001 -0.00753 -0.00034 -0.00787 0.07092 D91 0.08132 -0.00000 -0.00814 -0.00035 -0.00849 0.07283 D92 -3.05990 -0.00000 -0.00807 -0.00036 -0.00843 -3.06834 D93 -3.14150 -0.00000 0.00003 -0.00001 0.00002 -3.14149 D94 0.00149 0.00000 0.00000 0.00001 0.00002 0.00150 D95 0.00005 -0.00000 0.00004 -0.00000 0.00004 0.00009 D96 -3.14014 0.00000 0.00001 0.00002 0.00003 -3.14011 D97 3.14078 0.00000 -0.00006 0.00002 -0.00004 3.14074 D98 -0.00222 -0.00000 -0.00003 -0.00001 -0.00004 -0.00226 D99 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.13807 -0.00000 0.00003 -0.00003 0.00000 3.13807 D101 -3.13769 -0.00000 -0.00038 -0.00003 -0.00041 -3.13810 D102 0.00979 -0.00000 -0.00091 -0.00008 -0.00099 0.00880 D103 0.00354 -0.00000 -0.00044 -0.00002 -0.00047 0.00307 D104 -3.13217 -0.00000 -0.00098 -0.00007 -0.00105 -3.13322 D105 3.13846 0.00000 0.00029 0.00004 0.00033 3.13878 D106 -0.00137 0.00000 0.00022 0.00002 0.00024 -0.00113 D107 -0.00277 0.00000 0.00036 0.00002 0.00038 -0.00239 D108 3.14058 0.00000 0.00029 0.00001 0.00029 3.14088 D109 -0.00188 0.00000 0.00023 0.00001 0.00024 -0.00164 D110 -3.14064 -0.00000 -0.00006 -0.00001 -0.00006 -3.14071 D111 3.13392 0.00000 0.00076 0.00006 0.00081 3.13473 D112 -0.00484 0.00000 0.00047 0.00004 0.00051 -0.00433 D113 0.00037 -0.00000 -0.00006 -0.00001 -0.00007 0.00030 D114 -3.14012 -0.00000 -0.00014 -0.00002 -0.00016 -3.14028 D115 3.14017 -0.00000 0.00001 0.00001 0.00002 3.14019 D116 -0.00032 0.00000 -0.00007 0.00000 -0.00007 -0.00039 D117 -0.00058 -0.00000 0.00008 0.00000 0.00008 -0.00050 D118 -3.14109 -0.00000 -0.00007 -0.00001 -0.00008 -3.14117 D119 3.13819 0.00000 0.00036 0.00002 0.00038 3.13857 D120 -0.00232 -0.00000 0.00022 0.00001 0.00022 -0.00209 D121 0.00133 0.00000 -0.00016 -0.00000 -0.00017 0.00116 D122 -3.14135 0.00000 -0.00002 0.00001 -0.00001 -3.14135 D123 -3.14136 0.00000 -0.00008 0.00000 -0.00008 -3.14143 D124 -0.00085 0.00000 0.00007 0.00001 0.00008 -0.00077 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.029416 0.000006 NO RMS Displacement 0.004423 0.000004 NO Predicted change in Energy=-8.596595D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751144 -1.698527 2.568667 2 9 0 -3.565046 -1.126955 1.732897 3 9 0 -6.998517 -1.097486 -1.440469 4 8 0 -0.863166 0.286092 -1.252403 5 7 0 -2.131935 2.034419 0.729688 6 7 0 1.549813 -1.021544 0.232553 7 7 0 -1.827829 2.735743 -0.382513 8 7 0 -3.507742 3.735536 0.736639 9 7 0 8.650831 0.931224 -1.676487 10 6 0 -1.554082 -0.210334 -0.134932 11 6 0 -0.885066 -1.562052 0.263176 12 6 0 -1.432520 0.801697 1.027133 13 6 0 -3.029289 -0.454148 -0.475026 14 6 0 -0.803739 -2.513482 -0.931732 15 6 0 0.478958 -1.381942 0.872288 16 6 0 -3.962423 -0.896390 0.463136 17 6 0 -3.506551 -0.242243 -1.769967 18 6 0 2.650569 -0.966957 1.057199 19 6 0 -5.297283 -1.119941 0.170777 20 6 0 -4.837763 -0.453009 -2.114642 21 6 0 -3.134969 2.640898 1.380687 22 6 0 2.402781 -1.302739 2.365177 23 6 0 -5.712013 -0.888820 -1.131870 24 6 0 3.946306 -0.567025 0.490895 25 6 0 -2.682741 3.743975 -0.335167 26 6 0 5.120695 -0.572062 1.258240 27 6 0 4.019144 -0.167892 -0.851465 28 6 0 6.330968 -0.187677 0.706831 29 6 0 5.224493 0.218134 -1.414677 30 6 0 6.389687 0.210970 -0.636415 31 6 0 7.636122 0.607925 -1.209992 32 1 0 -1.526945 -2.008962 1.028581 33 1 0 -0.375138 1.031975 1.181118 34 1 0 -1.850063 0.400927 1.950747 35 1 0 -0.148843 -2.100764 -1.700546 36 1 0 -1.795015 -2.675962 -1.362594 37 1 0 -0.404010 -3.479869 -0.613870 38 1 0 -1.062917 1.240097 -1.313132 39 1 0 -2.799853 0.090628 -2.521748 40 1 0 -5.984828 -1.461990 0.935053 41 1 0 -5.195779 -0.285446 -3.124124 42 1 0 -3.549007 2.260872 2.304364 43 1 0 3.085511 -1.336457 3.202202 44 1 0 -2.702134 4.507811 -1.100517 45 1 0 5.096644 -0.883342 2.297254 46 1 0 3.112175 -0.164345 -1.445386 47 1 0 7.233156 -0.196097 1.308977 48 1 0 5.269804 0.526351 -2.453830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433362 0.000000 3 F 8.745952 4.675451 0.000000 4 O 4.598400 4.267185 6.292233 0.000000 5 N 5.062497 3.613104 6.180779 2.931741 0.000000 6 N 2.560001 5.331409 8.710839 3.120492 4.810543 7 N 5.918050 4.734271 6.522954 2.772738 1.349566 8 N 7.143072 4.963833 6.346921 4.780035 2.187851 9 N 9.345693 12.848644 15.782062 9.545270 11.102918 10 C 3.852042 2.893606 5.668628 1.404473 2.473944 11 C 2.830389 3.087342 6.363372 2.390207 3.834960 12 C 3.660032 2.960653 6.377795 2.405472 1.448192 13 C 5.010411 2.369521 4.135303 2.417511 2.906810 14 C 3.915943 4.080138 6.374883 2.818506 5.020739 15 C 1.747001 4.142419 7.832139 3.016280 4.302165 16 C 5.224404 1.350319 3.589153 3.734532 3.465743 17 C 6.250798 3.613335 3.610240 2.744904 3.649799 18 C 2.535261 6.254282 9.967961 4.387565 5.655782 19 C 6.532083 2.332577 2.343249 4.864542 4.503531 20 C 7.397336 4.108231 2.353448 4.133660 4.647474 21 C 5.945063 3.808639 6.071362 4.199925 1.340781 22 C 1.710544 6.003802 10.144431 5.126176 5.863028 23 C 7.491462 3.587906 1.339353 4.990618 4.982738 24 C 3.975738 7.633905 11.126577 5.186320 6.615856 25 C 7.060075 5.364822 6.579313 4.013619 2.088034 26 C 4.698842 8.716381 12.427163 6.545712 7.724879 27 C 4.971918 8.069614 11.072485 4.919736 6.722053 28 C 6.073182 9.993305 13.531956 7.471186 8.749798 29 C 6.288996 9.432523 12.293637 6.090201 7.874912 30 C 6.761057 10.319903 13.476000 7.279351 8.820955 31 C 8.185408 11.710532 14.735474 8.505484 10.060427 32 H 2.767295 2.329775 6.071664 3.303144 4.099302 33 H 3.263348 3.891137 7.434815 2.591628 2.072443 34 H 3.399384 2.307173 6.344459 3.353702 2.058818 35 H 4.381546 4.940372 6.927643 2.531436 5.190224 36 H 4.784675 3.887736 5.438206 3.107128 5.165157 37 H 3.825715 4.586466 7.060209 3.847208 5.932811 38 H 5.195642 4.598029 6.380584 0.976583 2.438619 39 H 6.459333 4.491106 4.495504 2.323833 3.846593 40 H 6.935269 2.569854 2.608358 5.837138 5.206902 41 H 8.352877 5.192117 2.596915 4.754107 5.442497 42 H 5.851325 3.435725 6.099300 4.874843 2.130488 43 H 2.445758 6.814151 11.104014 6.169945 6.685647 44 H 7.994165 6.365803 7.070632 4.607363 3.129289 45 H 4.429623 8.683474 12.661332 7.034697 7.951286 46 H 4.903142 7.457438 10.153663 4.005430 6.088202 47 H 6.772045 10.846537 14.522826 8.505504 9.644465 48 H 7.112935 9.915476 12.416740 6.254156 8.197243 6 7 8 9 10 6 N 0.000000 7 N 5.089595 0.000000 8 N 6.961521 2.252598 0.000000 9 N 7.608035 10.711348 12.708983 0.000000 10 C 3.229128 2.969109 4.488465 10.383631 0.000000 11 C 2.494338 4.447106 5.930180 10.045500 1.559875 12 C 3.584672 2.425677 3.605322 10.440321 1.545761 13 C 4.668060 3.409908 4.387539 11.823196 1.533410 14 C 3.020041 5.376315 7.010373 10.090072 2.549980 15 C 1.298413 4.883761 6.488510 8.867159 2.553509 16 C 5.518476 4.296976 4.662218 12.923325 2.574581 17 C 5.494016 3.689382 4.701680 12.214242 2.546860 18 C 1.376476 5.986553 7.755063 6.861434 4.435397 19 C 6.848082 5.216277 5.205605 14.218634 3.864247 20 C 6.828886 4.714670 5.238575 13.566512 3.841966 21 C 6.056309 2.196927 1.323628 12.295300 3.595251 22 C 2.314025 6.461981 7.935404 7.769412 4.806314 23 C 7.390087 5.365248 5.452963 14.487942 4.329276 24 C 2.452857 6.709080 8.610183 5.392110 5.547355 25 C 6.398984 1.322743 1.352577 11.754173 4.117102 26 C 3.742361 7.868648 9.658022 4.830565 6.828207 27 C 2.828677 6.545083 8.626288 4.831277 5.619259 28 C 4.876446 8.734931 10.592106 3.509118 7.929886 29 C 4.213484 7.559032 9.656719 3.509535 6.911614 30 C 5.069377 8.600379 10.595610 2.591002 7.970724 31 C 6.463688 9.735435 11.736994 1.162659 9.288980 32 H 3.327926 4.959229 6.083424 10.933857 2.142326 33 H 2.970211 2.730949 4.161732 9.468061 2.159914 34 H 4.066297 3.300904 3.916833 11.122357 2.193467 35 H 2.790523 5.286587 7.161317 9.307405 2.828351 36 H 4.058259 5.499835 6.960425 11.055588 2.764873 37 H 3.252263 6.380801 7.969887 10.128032 3.498843 38 H 3.785567 1.920442 4.050425 9.725448 1.932135 39 H 5.267134 3.538049 4.939995 11.512569 2.709136 40 H 7.580126 6.052899 5.761042 15.058225 4.726841 41 H 7.570477 5.290284 5.824368 13.975140 4.711992 42 H 6.408169 3.226030 2.152696 12.901597 4.004592 43 H 3.358028 7.319420 8.676123 7.740592 5.824984 44 H 7.101401 2.102419 2.149548 11.916943 4.950886 45 H 4.106348 8.259979 9.889641 5.631653 7.113411 46 H 2.447702 5.826135 7.987090 5.650698 4.846995 47 H 5.842982 9.672552 11.452170 3.491940 8.905090 48 H 4.842620 7.716745 9.875387 3.492783 7.244681 11 12 13 14 15 11 C 0.000000 12 C 2.543746 0.000000 13 C 2.523902 2.526519 0.000000 14 C 1.529588 3.901657 3.066351 0.000000 15 C 1.504667 2.906201 3.870899 2.485998 0.000000 16 C 3.154871 3.098709 1.395158 3.812863 4.486539 17 C 3.570399 3.635269 1.396264 3.628548 4.915762 18 C 3.672238 4.449793 5.905208 4.275492 2.218625 19 C 4.435274 4.400276 2.450335 4.832124 5.824580 20 C 4.744239 4.800074 2.441089 4.681685 6.168646 21 C 4.896497 2.531007 3.610284 6.111428 5.431591 22 C 3.910958 4.574773 6.188235 4.755763 2.436408 23 C 5.069399 5.082637 2.795960 5.174045 6.525945 24 C 4.938025 5.576085 7.043058 5.326865 3.582185 25 C 5.634143 3.475042 4.214723 6.560664 6.142420 26 C 6.167609 6.699645 8.333088 6.607874 4.727640 27 C 5.218945 5.847211 7.064281 5.363622 4.120456 28 C 7.359137 7.832828 9.438337 7.681035 5.974920 29 C 6.581107 7.114690 8.334256 6.635853 5.505502 30 C 7.541545 8.018932 9.443809 7.697742 6.304781 31 C 8.915698 9.342512 10.743331 9.002881 7.714950 32 H 1.094341 2.812245 2.633500 2.149511 2.107423 33 H 2.798503 1.093067 3.463509 4.149470 2.579118 34 H 2.762679 1.089964 2.829505 4.230515 3.125065 35 H 2.165280 4.184774 3.536978 1.091008 2.744142 36 H 2.170698 4.235127 2.692149 1.093010 3.440951 37 H 2.163018 4.699205 4.008286 1.093034 2.718381 38 H 3.220002 2.409489 2.727545 3.781798 3.745468 39 H 3.762122 3.869079 2.130374 3.646096 4.943536 40 H 5.144803 5.084906 3.426263 5.606621 6.464586 41 H 5.629011 5.707620 3.426347 5.390801 7.026824 42 H 5.087021 2.870546 3.920007 6.387744 5.616533 43 H 4.945124 5.451168 7.189663 5.796643 3.496381 44 H 6.481098 4.458038 5.011917 7.275366 6.978575 45 H 6.354445 6.861672 8.596542 6.920854 4.858204 46 H 4.566258 5.263158 6.224401 4.595288 3.713218 47 H 8.298498 8.727484 10.419551 8.659257 6.871398 48 H 7.044570 7.557384 8.587897 6.960265 6.136517 16 17 18 19 20 16 C 0.000000 17 C 2.371176 0.000000 18 C 6.639997 6.813825 0.000000 19 C 1.384666 2.782726 7.998594 0.000000 20 C 2.758214 1.391168 8.148609 2.424685 0.000000 21 C 3.746863 4.286863 6.825959 4.503709 4.968812 22 C 6.655727 7.290012 1.372937 8.008733 8.556652 23 C 2.367524 2.385224 8.644705 1.386473 1.385671 24 C 7.915633 7.795002 1.469551 9.265643 9.163061 25 C 4.879330 4.315929 7.250915 5.545222 5.042353 26 C 9.123618 9.149218 2.509557 10.488899 10.514817 27 C 8.121841 7.581904 2.480826 9.420573 8.951073 28 C 10.320638 10.144668 3.778276 11.677872 11.522659 29 C 9.442869 8.750390 3.760279 10.724360 10.108877 30 C 10.469070 9.971252 4.270461 11.790172 11.343794 31 C 11.814760 11.189080 5.698784 13.121167 12.551565 32 H 2.736622 3.856424 4.305603 3.967573 4.823107 33 H 4.135541 4.487570 3.628497 5.466173 5.743016 34 H 2.891034 4.123266 4.788030 4.167092 5.116926 35 H 4.547024 3.838375 4.089912 5.565097 4.987238 36 H 3.346314 3.003048 5.342220 4.127748 3.842578 37 H 4.527318 4.630826 4.293908 5.488994 5.574259 38 H 4.015823 2.894369 4.927427 5.069676 4.214081 39 H 3.351911 1.084159 6.605638 3.866824 2.148105 40 H 2.152378 3.866105 8.650437 1.083436 3.410929 41 H 3.842246 2.165432 8.917012 3.400450 1.084116 42 H 3.678225 4.782004 7.099934 4.363320 5.343562 43 H 7.574267 8.329169 2.219627 8.916707 9.582671 44 H 5.765304 4.863976 7.954889 6.326341 5.495370 45 H 9.242881 9.537728 2.743721 10.611861 10.878531 46 H 7.363985 6.627138 2.668369 8.616504 7.983279 47 H 11.249304 11.172436 4.653786 12.615899 12.549671 48 H 9.786056 8.836448 4.627924 11.011910 10.160566 21 22 23 24 25 21 C 0.000000 22 C 6.869365 0.000000 23 C 5.041132 8.845935 0.000000 24 C 7.824765 2.537061 9.798982 0.000000 25 C 2.089365 7.656613 5.592317 7.950558 0.000000 26 C 8.859689 3.024277 11.097771 1.402866 9.058738 27 C 8.003321 3.774559 9.761854 1.402335 7.777181 28 C 9.902469 4.407281 12.202698 2.424283 9.888913 29 C 9.141360 4.956048 10.996022 2.425168 8.724750 30 C 10.034557 5.215006 12.161668 2.801109 9.740731 31 C 11.263259 6.619692 13.432016 4.229452 10.820308 32 H 4.932638 4.210462 4.841185 5.685487 6.024281 33 H 3.200801 3.817030 6.125488 4.659194 3.870284 34 H 2.644508 4.600100 5.106920 6.055245 4.134577 35 H 6.394865 4.865977 5.721981 4.891320 6.515050 36 H 6.131074 5.779577 4.311610 6.391072 6.561955 37 H 6.992867 4.636021 5.929314 5.350739 7.579856 38 H 3.675909 5.657476 5.116565 5.622501 3.138416 39 H 4.673883 7.272614 3.372204 7.417492 4.259319 40 H 5.015374 8.510147 2.162203 9.981265 6.294387 41 H 5.753586 9.428967 2.144676 9.834905 5.507256 42 H 1.081215 6.937349 5.138761 8.213732 3.149148 43 H 7.604712 1.080679 9.817383 2.946893 8.461472 44 H 3.135138 8.475476 6.179319 8.514006 1.081472 45 H 9.001100 2.727160 11.339576 2.164778 9.426587 46 H 7.408298 4.039749 8.859428 2.146417 7.077331 47 H 10.749498 5.066827 13.191475 3.407379 10.795944 48 H 9.477080 5.898153 11.151260 3.408595 8.836561 26 27 28 29 30 26 C 0.000000 27 C 2.414047 0.000000 28 C 1.384401 2.788047 0.000000 29 C 2.789206 1.385312 2.426884 0.000000 30 C 2.411057 2.410240 1.402383 1.401221 0.000000 31 C 3.716438 3.716579 2.451656 2.451486 1.428343 32 H 6.805038 6.138666 8.072633 7.517406 8.388884 33 H 5.725649 4.988065 6.832595 6.225461 7.052683 34 H 7.072322 6.528671 8.295966 7.836379 8.638459 35 H 6.233728 4.672157 7.172400 5.859330 7.016328 36 H 7.689097 6.352647 8.746753 7.592892 8.709252 37 H 6.517859 5.530817 7.612010 6.782076 7.731566 38 H 6.937790 5.293668 7.796687 6.370734 7.553699 39 H 8.801281 7.025340 9.688812 8.101358 9.381717 40 H 11.145809 10.244306 12.383650 11.575532 12.585584 41 H 11.212354 9.491765 12.147085 10.571559 11.859938 42 H 9.180612 8.551905 10.303467 9.745685 10.565412 43 H 2.916378 4.320814 4.252007 5.320486 5.295950 44 H 9.621096 8.191447 10.339780 9.018395 10.066749 45 H 1.084907 3.404013 2.130012 3.874019 3.387608 46 H 3.392635 1.084134 3.872107 2.146886 3.396672 47 H 2.146257 3.872748 1.084709 3.409487 2.159095 48 H 3.874043 2.147951 3.409646 1.084845 2.157916 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.371231 3.255338 0.000000 34 H 10.001041 2.600453 1.779312 0.000000 35 H 8.257319 3.058713 4.262540 4.741787 0.000000 36 H 9.987670 2.496892 4.715434 4.522001 1.776217 37 H 9.039310 2.474307 4.855878 4.871232 1.774234 38 H 8.722589 4.031789 2.595696 3.460738 3.485250 39 H 10.530806 4.316644 4.525107 4.582750 3.536160 40 H 13.943315 4.492287 6.144024 4.647405 6.435303 41 H 13.004602 5.803086 6.596157 6.117126 5.549190 42 H 11.840188 4.893653 3.584036 2.543787 6.828198 43 H 6.629942 5.143116 4.655142 5.380013 5.923018 44 H 11.049915 6.955750 4.764684 5.186785 7.110035 45 H 4.579694 6.837286 5.903778 7.072917 6.706687 46 H 4.595422 5.571765 4.526705 6.039624 3.801193 47 H 2.674702 8.950110 7.707830 9.125414 8.196273 48 H 2.674556 8.046788 6.733043 8.373084 6.068847 36 37 38 39 40 36 H 0.000000 37 H 1.772499 0.000000 38 H 3.984210 4.816763 0.000000 39 H 3.163441 4.704096 2.408106 0.000000 40 H 4.930257 6.133231 6.048207 4.950168 0.000000 41 H 4.514725 6.282258 4.763141 2.498949 4.299276 42 H 6.394951 7.166813 4.506540 5.344394 4.654884 43 H 6.815510 5.597622 6.651040 8.332928 9.350229 44 H 7.245560 8.325937 3.661993 4.641223 7.110426 45 H 8.006431 6.743425 7.448763 9.301938 11.179867 46 H 5.513220 4.903843 4.406966 6.014619 9.492409 47 H 9.736267 8.532690 8.818330 10.743274 13.283727 48 H 7.833088 7.185221 6.474101 8.081697 11.920770 41 42 43 44 45 41 H 0.000000 42 H 6.218044 0.000000 43 H 10.474101 7.600246 0.000000 44 H 5.769625 4.166431 9.282548 0.000000 45 H 11.648295 9.199642 2.251421 10.071262 0.000000 46 H 8.476728 8.019579 4.793186 7.466871 4.296792 47 H 13.196166 11.103267 4.699753 11.253550 2.452281 48 H 10.518399 10.169582 6.342861 9.013061 4.958832 46 47 48 46 H 0.000000 47 H 4.956814 0.000000 48 H 2.479795 4.305275 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757687 0.0624390 0.0596362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6461184817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000035 -0.000236 0.000070 Rot= 1.000000 -0.000161 -0.000015 0.000020 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3527 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1444 721. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107016 A.U. after 7 cycles NFock= 7 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 -0.000002445 -0.000008725 -0.000001573 2 9 -0.000004047 -0.000003034 -0.000001649 3 9 0.000026494 0.000004211 0.000010088 4 8 0.000030113 0.000003695 0.000007689 5 7 0.000039700 -0.000015647 -0.000012319 6 7 0.000011643 0.000007681 -0.000020665 7 7 0.000034033 0.000003301 0.000004521 8 7 -0.000005941 0.000008466 0.000020866 9 7 0.000015853 0.000007758 -0.000020425 10 6 -0.000017029 0.000015099 -0.000006219 11 6 -0.000003587 -0.000028990 -0.000003411 12 6 -0.000011063 0.000010556 0.000026099 13 6 0.000001221 0.000005675 -0.000012821 14 6 0.000004986 -0.000010979 -0.000015435 15 6 -0.000008875 0.000000798 0.000022662 16 6 -0.000037071 -0.000009493 0.000004524 17 6 -0.000005547 -0.000001997 -0.000002916 18 6 -0.000024526 -0.000018718 -0.000006073 19 6 0.000048964 -0.000000535 0.000039626 20 6 0.000002678 0.000003974 0.000007385 21 6 -0.000029244 0.000010810 0.000000726 22 6 0.000014527 0.000008119 0.000002228 23 6 -0.000040415 0.000004027 -0.000040731 24 6 0.000013209 0.000003580 0.000009339 25 6 -0.000031940 -0.000019324 0.000018509 26 6 0.000008121 -0.000006155 0.000015399 27 6 0.000002422 0.000011692 -0.000039780 28 6 0.000012650 -0.000006567 0.000022576 29 6 -0.000013815 0.000000506 -0.000004933 30 6 0.000002012 0.000007177 -0.000030304 31 6 -0.000029795 -0.000009008 0.000040232 32 1 0.000002780 0.000010590 -0.000007162 33 1 0.000000147 -0.000008123 -0.000006529 34 1 0.000005973 0.000007386 -0.000005385 35 1 0.000002366 0.000003548 -0.000004209 36 1 0.000007221 0.000005934 0.000001988 37 1 -0.000005297 0.000006286 -0.000000921 38 1 -0.000020285 -0.000005340 -0.000000197 39 1 0.000001319 0.000003907 0.000001701 40 1 -0.000009759 -0.000002520 -0.000004387 41 1 -0.000004554 0.000003316 -0.000003230 42 1 0.000008366 0.000001649 0.000002222 43 1 0.000001576 -0.000007603 -0.000002297 44 1 0.000005207 -0.000003147 0.000006014 45 1 -0.000000984 0.000002625 -0.000009827 46 1 0.000004959 0.000001703 0.000004200 47 1 0.000000437 -0.000001577 -0.000001546 48 1 -0.000002755 0.000003413 -0.000003652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048964 RMS 0.000014859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029625 RMS 0.000008052 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.31D-07 DEPred=-8.60D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.67D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00016 0.00223 0.00365 0.00472 0.00681 Eigenvalues --- 0.00811 0.00995 0.01297 0.01427 0.01524 Eigenvalues --- 0.01734 0.01798 0.01911 0.01992 0.02062 Eigenvalues --- 0.02073 0.02135 0.02141 0.02176 0.02180 Eigenvalues --- 0.02182 0.02187 0.02206 0.02212 0.02216 Eigenvalues --- 0.02238 0.02247 0.02271 0.02278 0.02285 Eigenvalues --- 0.02408 0.02475 0.02519 0.02910 0.03094 Eigenvalues --- 0.03911 0.04810 0.04942 0.05066 0.05486 Eigenvalues --- 0.05625 0.05696 0.05907 0.05920 0.06544 Eigenvalues --- 0.06850 0.08079 0.09032 0.09420 0.12803 Eigenvalues --- 0.14715 0.15776 0.15967 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16061 0.16126 0.16248 0.16460 0.17109 Eigenvalues --- 0.17872 0.18902 0.20937 0.21995 0.22207 Eigenvalues --- 0.22627 0.22962 0.23490 0.23929 0.24071 Eigenvalues --- 0.24356 0.24756 0.24956 0.24990 0.25012 Eigenvalues --- 0.25150 0.25382 0.25605 0.26102 0.26251 Eigenvalues --- 0.27736 0.28434 0.29058 0.29510 0.30533 Eigenvalues --- 0.32108 0.33148 0.33808 0.34440 0.34478 Eigenvalues --- 0.34505 0.34654 0.34787 0.34973 0.35212 Eigenvalues --- 0.35404 0.35408 0.35480 0.35482 0.35548 Eigenvalues --- 0.35599 0.35638 0.35844 0.35916 0.36042 Eigenvalues --- 0.37558 0.41524 0.41730 0.42404 0.42910 Eigenvalues --- 0.43105 0.43554 0.45243 0.45517 0.46444 Eigenvalues --- 0.46788 0.46946 0.47480 0.47639 0.47797 Eigenvalues --- 0.48450 0.48648 0.49048 0.51891 0.52705 Eigenvalues --- 0.53930 0.54104 0.56830 0.59407 0.61953 Eigenvalues --- 0.63657 0.72767 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.58954026D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.75758 -1.51571 -0.24187 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00866179 RMS(Int)= 0.00003576 Iteration 2 RMS(Cart)= 0.00005962 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 3.30135 0.00000 -0.00029 0.00013 -0.00016 3.30119 R2 3.23246 0.00001 0.00001 -0.00002 -0.00001 3.23245 R3 2.55173 -0.00000 -0.00006 0.00003 -0.00003 2.55170 R4 2.53101 -0.00003 0.00009 -0.00007 0.00003 2.53104 R5 2.65407 -0.00000 0.00010 -0.00006 0.00004 2.65411 R6 1.84547 -0.00000 0.00005 -0.00002 0.00003 1.84551 R7 2.55031 -0.00001 0.00007 -0.00004 0.00004 2.55035 R8 2.73669 -0.00002 0.00005 -0.00002 0.00003 2.73672 R9 2.53371 0.00003 -0.00007 0.00004 -0.00003 2.53368 R10 2.45365 0.00002 0.00001 -0.00001 0.00000 2.45365 R11 2.60116 -0.00000 -0.00003 0.00003 -0.00000 2.60116 R12 2.49962 0.00001 0.00002 -0.00000 0.00002 2.49964 R13 2.50129 -0.00001 0.00001 -0.00000 0.00000 2.50130 R14 2.55600 0.00000 -0.00009 0.00003 -0.00006 2.55594 R15 2.19711 0.00002 -0.00003 0.00002 -0.00001 2.19710 R16 2.94774 0.00002 -0.00014 0.00009 -0.00005 2.94769 R17 2.92106 0.00002 -0.00002 0.00003 0.00001 2.92107 R18 2.89773 0.00002 0.00006 -0.00001 0.00005 2.89778 R19 2.89050 0.00001 0.00004 -0.00001 0.00003 2.89053 R20 2.84341 0.00000 0.00003 -0.00001 0.00002 2.84343 R21 2.06801 -0.00001 0.00002 -0.00002 -0.00000 2.06800 R22 2.06560 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05973 -0.00001 0.00003 -0.00002 0.00001 2.05974 R24 2.63647 0.00002 0.00008 -0.00002 0.00006 2.63653 R25 2.63856 0.00001 -0.00010 0.00004 -0.00006 2.63850 R26 2.06171 0.00000 -0.00002 0.00001 -0.00001 2.06170 R27 2.06549 -0.00001 0.00002 -0.00002 0.00000 2.06549 R28 2.06553 -0.00001 0.00000 -0.00001 -0.00000 2.06553 R29 2.61664 -0.00003 0.00001 -0.00003 -0.00002 2.61662 R30 2.62893 0.00000 0.00007 -0.00003 0.00004 2.62896 R31 2.04876 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59447 0.00000 0.00006 -0.00001 0.00004 2.59452 R33 2.77705 0.00001 0.00009 0.00000 0.00009 2.77714 R34 2.62005 0.00003 -0.00001 0.00003 0.00002 2.62008 R35 2.04740 0.00000 -0.00000 0.00001 0.00000 2.04740 R36 2.61854 -0.00000 -0.00007 0.00003 -0.00004 2.61850 R37 2.04868 0.00001 -0.00001 0.00001 -0.00000 2.04868 R38 2.04320 -0.00001 0.00001 -0.00001 0.00000 2.04320 R39 2.04219 0.00000 -0.00005 0.00001 -0.00005 2.04214 R40 2.65103 0.00001 0.00005 0.00001 0.00006 2.65109 R41 2.65003 0.00003 -0.00001 0.00003 0.00003 2.65006 R42 2.04369 -0.00000 0.00001 -0.00000 0.00000 2.04369 R43 2.61614 -0.00000 -0.00006 0.00002 -0.00005 2.61609 R44 2.05018 -0.00001 0.00003 -0.00003 0.00001 2.05018 R45 2.61786 -0.00001 0.00002 -0.00002 -0.00000 2.61786 R46 2.04872 -0.00001 -0.00002 -0.00001 -0.00003 2.04869 R47 2.65012 0.00002 0.00000 0.00002 0.00002 2.65014 R48 2.04980 0.00000 0.00001 -0.00001 0.00001 2.04981 R49 2.64792 0.00001 -0.00006 0.00002 -0.00004 2.64788 R50 2.05006 0.00000 0.00002 -0.00000 0.00001 2.05007 R51 2.69918 -0.00002 0.00003 -0.00004 -0.00001 2.69917 A1 1.56379 -0.00000 0.00004 -0.00003 0.00001 1.56380 A2 1.86936 -0.00002 0.00000 -0.00006 -0.00006 1.86930 A3 2.09761 0.00001 -0.00008 0.00011 0.00003 2.09764 A4 1.91097 0.00000 -0.00000 -0.00002 -0.00002 1.91095 A5 2.27392 -0.00001 0.00007 -0.00006 0.00001 2.27393 A6 1.95559 -0.00001 0.00004 -0.00001 0.00004 1.95563 A7 1.79360 -0.00002 -0.00001 0.00002 0.00001 1.79362 A8 1.79154 -0.00002 0.00006 -0.00003 0.00003 1.79157 A9 1.87378 0.00000 -0.00005 0.00000 -0.00005 1.87373 A10 1.90503 -0.00000 0.00001 0.00001 0.00002 1.90506 A11 1.93157 -0.00000 -0.00001 0.00001 -0.00000 1.93157 A12 1.91958 -0.00001 0.00014 -0.00009 0.00005 1.91962 A13 1.90862 0.00000 0.00006 -0.00002 0.00004 1.90866 A14 1.92463 0.00001 -0.00015 0.00009 -0.00006 1.92457 A15 1.94168 0.00001 -0.00011 0.00008 -0.00003 1.94165 A16 1.96968 -0.00001 0.00015 -0.00007 0.00008 1.96976 A17 1.85545 -0.00001 0.00013 -0.00009 0.00004 1.85549 A18 1.92037 -0.00001 0.00016 -0.00008 0.00008 1.92045 A19 1.90028 0.00000 -0.00012 0.00009 -0.00003 1.90024 A20 1.87283 0.00001 -0.00023 0.00008 -0.00015 1.87268 A21 1.94434 0.00000 0.00008 0.00002 0.00010 1.94444 A22 1.89315 0.00001 -0.00002 0.00002 -0.00000 1.89315 A23 1.87760 -0.00001 -0.00005 -0.00001 -0.00005 1.87755 A24 1.89643 -0.00001 0.00009 -0.00006 0.00003 1.89646 A25 1.94570 0.00001 -0.00010 0.00002 -0.00007 1.94562 A26 1.90568 0.00000 -0.00001 0.00000 -0.00000 1.90568 A27 2.14684 0.00001 -0.00015 0.00008 -0.00008 2.14676 A28 2.10645 -0.00001 0.00008 -0.00004 0.00004 2.10649 A29 2.02989 -0.00000 0.00008 -0.00003 0.00004 2.02993 A30 1.92528 0.00000 -0.00002 0.00002 -0.00000 1.92528 A31 1.93071 -0.00000 -0.00008 0.00002 -0.00006 1.93064 A32 1.92007 -0.00001 0.00007 -0.00004 0.00003 1.92009 A33 1.89953 0.00000 -0.00002 0.00001 -0.00001 1.89952 A34 1.89638 0.00000 0.00005 -0.00001 0.00004 1.89642 A35 1.89112 0.00000 0.00002 -0.00000 0.00001 1.89113 A36 1.98257 0.00000 0.00002 -0.00001 0.00001 1.98258 A37 2.10904 0.00002 -0.00022 0.00007 -0.00015 2.10890 A38 2.19127 -0.00002 0.00020 -0.00006 0.00014 2.19141 A39 2.08245 0.00001 0.00003 -0.00000 0.00003 2.08248 A40 2.04280 -0.00001 0.00005 -0.00003 0.00002 2.04283 A41 2.15793 -0.00000 -0.00008 0.00003 -0.00005 2.15788 A42 2.13397 0.00000 -0.00002 0.00002 -0.00001 2.13396 A43 2.05657 -0.00000 -0.00004 0.00001 -0.00003 2.05654 A44 2.09262 -0.00000 0.00006 -0.00003 0.00004 2.09266 A45 2.00064 0.00001 -0.00008 0.00000 -0.00008 2.00055 A46 2.07720 0.00001 -0.00005 0.00002 -0.00003 2.07716 A47 2.20535 -0.00002 0.00014 -0.00002 0.00012 2.20547 A48 2.04860 0.00000 -0.00001 0.00001 0.00000 2.04860 A49 2.11040 0.00001 -0.00005 0.00005 -0.00000 2.11040 A50 2.12418 -0.00001 0.00006 -0.00006 -0.00000 2.12418 A51 2.06651 -0.00000 -0.00003 0.00001 -0.00002 2.06649 A52 2.12151 0.00000 -0.00001 0.00001 0.00000 2.12151 A53 2.09517 -0.00000 0.00004 -0.00003 0.00002 2.09518 A54 1.92678 0.00001 -0.00002 0.00002 0.00000 1.92678 A55 2.14395 -0.00001 0.00017 -0.00010 0.00007 2.14402 A56 2.21243 -0.00000 -0.00015 0.00007 -0.00007 2.21236 A57 1.92217 -0.00000 -0.00002 0.00004 0.00002 1.92219 A58 2.10673 -0.00000 -0.00014 -0.00005 -0.00018 2.10655 A59 2.25428 0.00000 0.00016 0.00001 0.00017 2.25445 A60 2.06898 -0.00000 -0.00006 0.00002 -0.00004 2.06894 A61 2.08474 0.00001 -0.00001 0.00002 0.00001 2.08474 A62 2.12947 -0.00000 0.00007 -0.00004 0.00003 2.12950 A63 2.12511 -0.00001 0.00020 -0.00003 0.00017 2.12528 A64 2.08533 0.00000 -0.00006 0.00000 -0.00005 2.08528 A65 2.07274 0.00001 -0.00015 0.00003 -0.00012 2.07262 A66 2.00185 0.00002 -0.00003 0.00001 -0.00003 2.00182 A67 2.12306 -0.00002 0.00002 -0.00002 -0.00000 2.12306 A68 2.15827 -0.00000 0.00001 0.00001 0.00003 2.15829 A69 2.10945 -0.00000 0.00005 -0.00001 0.00004 2.10949 A70 2.10171 0.00000 0.00026 -0.00001 0.00025 2.10196 A71 2.07202 0.00000 -0.00030 0.00002 -0.00029 2.07173 A72 2.11026 -0.00001 0.00007 -0.00000 0.00007 2.11033 A73 2.07359 0.00000 -0.00001 -0.00002 -0.00003 2.07356 A74 2.09933 0.00000 -0.00006 0.00002 -0.00004 2.09929 A75 2.09098 -0.00001 0.00010 -0.00003 0.00007 2.09105 A76 2.09886 0.00000 -0.00007 0.00002 -0.00005 2.09880 A77 2.09335 0.00001 -0.00003 0.00002 -0.00002 2.09333 A78 2.09012 -0.00001 0.00007 -0.00003 0.00004 2.09016 A79 2.10012 0.00000 -0.00009 0.00002 -0.00007 2.10005 A80 2.09295 0.00001 0.00002 0.00001 0.00003 2.09297 A81 2.09282 0.00001 -0.00014 0.00005 -0.00009 2.09273 A82 2.09460 -0.00001 0.00009 -0.00005 0.00005 2.09464 A83 2.09577 0.00000 0.00005 -0.00000 0.00004 2.09582 A84 3.14128 0.00002 -0.00017 0.00019 0.00002 3.14130 A85 3.14132 0.00001 0.00006 0.00002 0.00008 3.14140 D1 0.00666 0.00000 -0.00003 0.00019 0.00016 0.00683 D2 3.12326 0.00000 0.00021 0.00006 0.00028 3.12354 D3 -0.00411 -0.00000 0.00027 -0.00022 0.00006 -0.00406 D4 3.13544 0.00000 0.00168 -0.00005 0.00163 3.13707 D5 -2.80940 -0.00001 0.00020 -0.00057 -0.00037 -2.80976 D6 -0.72927 -0.00002 0.00035 -0.00068 -0.00033 -0.72960 D7 1.39195 -0.00001 0.00017 -0.00055 -0.00039 1.39156 D8 3.10611 -0.00001 0.00007 -0.00018 -0.00011 3.10600 D9 0.00010 -0.00001 0.00027 -0.00076 -0.00048 -0.00039 D10 -0.98481 0.00000 0.00003 0.00017 0.00020 -0.98461 D11 1.10172 -0.00000 0.00018 0.00012 0.00030 1.10202 D12 -3.12218 -0.00000 0.00013 0.00014 0.00027 -3.12191 D13 2.11281 0.00000 -0.00023 0.00089 0.00066 2.11347 D14 -2.08385 -0.00001 -0.00008 0.00084 0.00076 -2.08309 D15 -0.02455 -0.00000 -0.00013 0.00085 0.00072 -0.02383 D16 -0.00518 0.00000 -0.00020 0.00059 0.00039 -0.00479 D17 -3.13960 0.00001 0.00002 0.00021 0.00023 -3.13936 D18 -3.10646 0.00001 0.00004 -0.00007 -0.00003 -3.10649 D19 0.04231 0.00001 0.00026 -0.00045 -0.00019 0.04212 D20 -0.00720 -0.00000 -0.00023 -0.00011 -0.00034 -0.00754 D21 -3.12241 0.00000 -0.00048 0.00002 -0.00045 -3.12286 D22 0.00399 -0.00000 0.00046 -0.00007 0.00039 0.00438 D23 -3.13553 0.00000 -0.00049 0.00003 -0.00046 -3.13599 D24 0.00506 0.00001 -0.00026 0.00071 0.00044 0.00551 D25 -3.14119 0.00000 -0.00005 0.00016 0.00011 -3.14108 D26 0.00767 0.00000 0.00004 -0.00014 -0.00011 0.00756 D27 -3.14145 0.00000 -0.00020 0.00025 0.00006 -3.14139 D28 -0.00806 -0.00001 0.00015 -0.00037 -0.00022 -0.00828 D29 3.13830 0.00000 -0.00007 0.00019 0.00012 3.13842 D30 -0.92411 0.00000 0.00034 0.00034 0.00068 -0.92342 D31 1.24433 -0.00000 0.00059 0.00024 0.00083 1.24516 D32 -2.99043 -0.00000 0.00047 0.00024 0.00071 -2.98972 D33 -2.99488 0.00001 0.00028 0.00038 0.00066 -2.99422 D34 -0.82644 0.00000 0.00052 0.00028 0.00080 -0.82564 D35 1.22198 0.00000 0.00040 0.00028 0.00069 1.22267 D36 1.17239 -0.00000 0.00033 0.00034 0.00068 1.17307 D37 -2.94236 -0.00001 0.00058 0.00024 0.00082 -2.94154 D38 -0.89394 -0.00001 0.00046 0.00024 0.00071 -0.89323 D39 1.16596 0.00000 -0.00017 0.00005 -0.00012 1.16584 D40 -0.91862 0.00000 -0.00025 0.00005 -0.00020 -0.91882 D41 -3.01956 0.00000 -0.00024 0.00007 -0.00016 -3.01972 D42 -3.06577 -0.00000 -0.00014 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0.00040 -3.11754 D61 1.06264 -0.00000 0.00048 -0.00003 0.00046 1.06309 D62 -1.02610 0.00000 0.00047 -0.00001 0.00046 -1.02564 D63 1.92251 -0.00000 0.00076 -0.00052 0.00024 1.92275 D64 -1.24724 -0.00001 0.00103 -0.00066 0.00037 -1.24687 D65 -2.18059 0.00000 0.00085 -0.00053 0.00032 -2.18026 D66 0.93285 -0.00000 0.00112 -0.00067 0.00045 0.93330 D67 -0.11563 0.00000 0.00067 -0.00042 0.00024 -0.11539 D68 2.99780 0.00000 0.00094 -0.00056 0.00037 2.99817 D69 -0.00162 0.00000 -0.00028 0.00008 -0.00020 -0.00182 D70 3.14085 0.00000 -0.00032 0.00013 -0.00018 3.14066 D71 3.13608 -0.00000 -0.00001 -0.00004 -0.00005 3.13604 D72 -0.00464 -0.00000 -0.00005 0.00001 -0.00003 -0.00467 D73 3.14158 -0.00000 0.00026 -0.00010 0.00016 -3.14145 D74 0.00832 -0.00000 0.00027 -0.00011 0.00016 0.00848 D75 0.00377 0.00000 0.00000 0.00001 0.00002 0.00379 D76 -3.12948 0.00000 0.00001 0.00001 0.00001 -3.12947 D77 -3.13863 -0.00000 -0.00001 0.00003 0.00003 -3.13861 D78 0.00298 -0.00000 -0.00004 0.00004 0.00000 0.00298 D79 0.00210 -0.00000 0.00003 -0.00002 0.00001 0.00212 D80 -3.13947 -0.00000 0.00000 -0.00001 -0.00001 -3.13948 D81 -0.00051 -0.00000 0.00006 -0.00004 0.00002 -0.00049 D82 -3.14083 0.00000 -0.00002 0.00001 -0.00001 -3.14084 D83 3.13258 -0.00000 0.00005 -0.00003 0.00002 3.13260 D84 -0.00774 0.00000 -0.00003 0.00002 -0.00001 -0.00775 D85 0.00108 0.00000 -0.00047 0.00021 -0.00026 0.00083 D86 -3.13824 -0.00000 -0.00203 0.00003 -0.00200 -3.14025 D87 3.14043 0.00000 0.00056 0.00011 0.00067 3.14109 D88 0.00110 -0.00000 -0.00100 -0.00008 -0.00108 0.00002 D89 -3.07110 -0.00000 -0.01504 -0.00009 -0.01512 -3.08623 D90 0.07092 -0.00001 -0.01493 -0.00014 -0.01507 0.05585 D91 0.07283 -0.00000 -0.01610 0.00002 -0.01608 0.05674 D92 -3.06834 -0.00000 -0.01600 -0.00003 -0.01603 -3.08437 D93 -3.14149 -0.00000 0.00004 -0.00002 0.00002 -3.14147 D94 0.00150 0.00000 0.00003 -0.00000 0.00003 0.00153 D95 0.00009 -0.00000 0.00007 -0.00003 0.00004 0.00013 D96 -3.14011 0.00000 0.00006 -0.00001 0.00005 -3.14006 D97 3.14074 0.00000 -0.00008 0.00005 -0.00003 3.14071 D98 -0.00226 0.00000 -0.00007 0.00003 -0.00004 -0.00230 D99 -0.00211 0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.13807 -0.00000 0.00001 -0.00002 -0.00001 3.13806 D101 -3.13810 -0.00000 -0.00078 -0.00005 -0.00082 -3.13892 D102 0.00880 -0.00000 -0.00188 -0.00008 -0.00196 0.00684 D103 0.00307 -0.00000 -0.00088 0.00000 -0.00088 0.00219 D104 -3.13322 -0.00000 -0.00198 -0.00003 -0.00201 -3.13523 D105 3.13878 0.00000 0.00062 0.00005 0.00067 3.13945 D106 -0.00113 0.00000 0.00045 0.00004 0.00049 -0.00064 D107 -0.00239 0.00000 0.00072 0.00000 0.00072 -0.00167 D108 3.14088 0.00000 0.00056 -0.00001 0.00054 3.14142 D109 -0.00164 0.00000 0.00045 -0.00001 0.00045 -0.00120 D110 -3.14071 -0.00000 -0.00012 -0.00001 -0.00013 -3.14084 D111 3.13473 0.00000 0.00154 0.00002 0.00156 3.13629 D112 -0.00433 0.00000 0.00096 0.00003 0.00099 -0.00334 D113 0.00030 -0.00000 -0.00013 0.00000 -0.00013 0.00018 D114 -3.14028 -0.00000 -0.00030 -0.00001 -0.00031 -3.14059 D115 3.14019 0.00000 0.00004 0.00001 0.00005 3.14025 D116 -0.00039 0.00000 -0.00013 0.00000 -0.00013 -0.00052 D117 -0.00050 0.00000 0.00015 0.00001 0.00016 -0.00034 D118 -3.14117 -0.00000 -0.00015 0.00002 -0.00013 -3.14129 D119 3.13857 0.00000 0.00073 0.00001 0.00073 3.13930 D120 -0.00209 0.00000 0.00042 0.00002 0.00044 -0.00165 D121 0.00116 0.00000 -0.00031 -0.00001 -0.00032 0.00085 D122 -3.14135 0.00000 -0.00001 -0.00002 -0.00003 -3.14138 D123 -3.14143 0.00000 -0.00015 0.00001 -0.00014 -3.14157 D124 -0.00077 0.00000 0.00016 -0.00001 0.00015 -0.00062 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.057579 0.000006 NO RMS Displacement 0.008664 0.000004 NO Predicted change in Energy=-1.284669D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750651 -1.703260 2.565519 2 9 0 -3.564067 -1.129336 1.732013 3 9 0 -6.999691 -1.094470 -1.438949 4 8 0 -0.863843 0.287444 -1.253035 5 7 0 -2.131216 2.033533 0.732052 6 7 0 1.549792 -1.021563 0.231008 7 7 0 -1.827701 2.736192 -0.379492 8 7 0 -3.506364 3.735154 0.742204 9 7 0 8.651698 0.930265 -1.675444 10 6 0 -1.554198 -0.210310 -0.135779 11 6 0 -0.885093 -1.562584 0.260179 12 6 0 -1.431914 0.800247 1.027498 13 6 0 -3.029663 -0.453484 -0.475343 14 6 0 -0.803713 -2.512091 -0.936273 15 6 0 0.478855 -1.383442 0.869773 16 6 0 -3.962257 -0.896848 0.462876 17 6 0 -3.507724 -0.239652 -1.769639 18 6 0 2.650271 -0.967915 1.056083 19 6 0 -5.297358 -1.119644 0.171088 20 6 0 -4.839237 -0.449620 -2.113719 21 6 0 -3.133328 2.639706 1.384725 22 6 0 2.402196 -1.306455 2.363320 23 6 0 -5.712901 -0.886568 -1.130963 24 6 0 3.946167 -0.567082 0.490657 25 6 0 -2.682428 3.744509 -0.330375 26 6 0 5.117289 -0.555792 1.262967 27 6 0 4.022531 -0.183651 -0.856092 28 6 0 6.327780 -0.171757 0.711854 29 6 0 5.228135 0.202036 -1.418986 30 6 0 6.390107 0.210582 -0.635973 31 6 0 7.636788 0.607256 -1.209196 32 1 0 -1.526926 -2.010803 1.024856 33 1 0 -0.374421 1.030104 1.181355 34 1 0 -1.849161 0.398343 1.950759 35 1 0 -0.148546 -2.098270 -1.704257 36 1 0 -1.794948 -2.673549 -1.367616 37 1 0 -0.404345 -3.479117 -0.619912 38 1 0 -1.063815 1.241494 -1.312600 39 1 0 -2.801420 0.094106 -2.521402 40 1 0 -5.984476 -1.462626 0.935331 41 1 0 -5.197897 -0.280549 -3.122720 42 1 0 -3.546685 2.258861 2.308371 43 1 0 3.084830 -1.343080 3.200270 44 1 0 -2.702241 4.509230 -1.094832 45 1 0 5.090574 -0.852872 2.306069 46 1 0 3.118081 -0.192208 -1.453765 47 1 0 7.227341 -0.167390 1.317966 48 1 0 5.276088 0.497740 -2.461656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431807 0.000000 3 F 8.744952 4.675439 0.000000 4 O 4.599004 4.267200 6.292287 0.000000 5 N 5.062645 3.613409 6.180590 2.931831 0.000000 6 N 2.559937 5.330683 8.711356 3.121140 4.809831 7 N 5.918591 4.734525 6.522722 2.772809 1.349585 8 N 7.143038 4.964505 6.347128 4.780230 2.187841 9 N 9.346002 12.848254 15.783581 9.546578 11.103354 10 C 3.852043 2.893584 5.668631 1.404497 2.474048 11 C 2.830201 3.087216 6.363527 2.390162 3.835042 12 C 3.660143 2.960695 6.377574 2.405515 1.448208 13 C 5.009945 2.369554 4.135278 2.417552 2.906934 14 C 3.915712 4.080603 6.375929 2.818041 5.020785 15 C 1.746915 4.141648 7.832135 3.016788 4.301995 16 C 5.223304 1.350302 3.589150 3.734578 3.465877 17 C 6.250560 3.613348 3.610249 2.744963 3.649740 18 C 2.535288 6.253075 9.968097 4.388274 5.654760 19 C 6.530874 2.332569 2.343244 4.864574 4.503517 20 C 7.396873 4.108251 2.353445 4.133739 4.647348 21 C 5.944823 3.809439 6.071736 4.200176 1.340766 22 C 1.710538 6.002185 10.143849 5.126943 5.862455 23 C 7.490558 3.587904 1.339368 4.990648 4.982598 24 C 3.975836 7.632871 11.127143 5.187183 6.614836 25 C 7.060483 5.365174 6.579013 4.013708 2.088067 26 C 4.699026 8.712916 12.426251 6.543336 7.715394 27 C 4.972105 8.071498 11.075138 4.925052 6.731026 28 C 6.073380 9.990312 13.531402 7.469344 8.741758 29 C 6.289220 9.434202 12.296383 6.094836 7.882981 30 C 6.761346 10.319318 13.477189 7.280554 8.820861 31 C 8.185710 11.710065 14.736864 8.506757 10.060647 32 H 2.766872 2.329592 6.071339 3.303091 4.099702 33 H 3.263889 3.891047 7.434649 2.591781 2.072456 34 H 3.399071 2.307067 6.344018 3.353721 2.058797 35 H 4.381275 4.940908 6.929371 2.531182 5.190220 36 H 4.784463 3.888712 5.439478 3.106053 5.165105 37 H 3.825527 4.586597 7.060874 3.846943 5.932892 38 H 5.196505 4.598018 6.380228 0.976600 2.438704 39 H 6.459450 4.491101 4.495542 2.323864 3.846494 40 H 6.933783 2.569856 2.608335 5.837172 5.206924 41 H 8.352568 5.192136 2.596923 4.754195 5.442314 42 H 5.850779 3.436912 6.100040 4.875217 2.130517 43 H 2.445614 6.812437 11.103229 6.171105 6.685862 44 H 7.994727 6.366100 7.070216 4.607409 3.129321 45 H 4.430057 8.678064 12.659306 7.030123 7.934931 46 H 4.903330 7.461803 10.157933 4.015729 6.106296 47 H 6.772208 10.842106 14.521311 8.502010 9.631716 48 H 7.113119 9.918800 12.420781 6.261289 8.211370 6 7 8 9 10 6 N 0.000000 7 N 5.089292 0.000000 8 N 6.960775 2.252562 0.000000 9 N 7.607973 10.712547 12.709480 0.000000 10 C 3.229151 2.969188 4.488707 10.384209 0.000000 11 C 2.494437 4.447153 5.930383 10.045462 1.559849 12 C 3.583846 2.425726 3.605331 10.440403 1.545766 13 C 4.668302 3.409976 4.387979 11.824093 1.533438 14 C 3.020464 5.376155 7.010684 10.089647 2.549944 15 C 1.298415 4.883877 6.488318 8.867171 2.553562 16 C 5.518333 4.297080 4.662758 12.923723 2.574581 17 C 5.494765 3.689259 4.701961 12.215937 2.546885 18 C 1.376474 5.986110 7.753808 6.861592 4.435320 19 C 6.848114 5.216237 5.206045 14.219281 3.864233 20 C 6.829682 4.714477 5.238815 13.568400 3.842004 21 C 6.055375 2.196914 1.323629 12.295269 3.595577 22 C 2.313982 6.462046 7.934540 7.769865 4.806255 23 C 7.390527 5.365061 5.453245 14.489273 4.329263 24 C 2.452873 6.708676 8.608875 5.392222 5.547407 25 C 6.398615 1.322752 1.352548 11.755491 4.117203 26 C 3.742849 7.859244 9.646285 4.830597 6.825291 27 C 2.828130 6.555749 8.636888 4.831287 5.623119 28 C 4.876737 8.726917 10.581837 3.509164 7.927519 29 C 4.213061 7.568838 9.666702 3.509540 6.914961 30 C 5.069368 8.600980 10.595382 2.590991 7.971156 31 C 6.463650 9.736392 11.737186 1.162653 9.289503 32 H 3.327910 4.959499 6.083921 10.933704 2.142334 33 H 2.969021 2.731118 4.161637 9.467950 2.159941 34 H 4.065287 3.300919 3.916789 11.122064 2.193423 35 H 2.790860 5.286454 7.161631 9.306833 2.828493 36 H 4.058564 5.499342 6.960730 11.055073 2.764585 37 H 3.253043 6.380738 7.970169 10.127621 3.498806 38 H 3.786172 1.920504 4.050507 9.727266 1.932128 39 H 5.268161 3.537871 4.940173 11.514717 2.709138 40 H 7.579960 6.052901 5.761532 15.058540 4.726831 41 H 7.571519 5.290015 5.824500 13.977552 4.712037 42 H 6.407081 3.226043 2.152660 12.901026 4.005081 43 H 3.358010 7.320390 8.676081 7.741492 5.825201 44 H 7.101219 2.102426 2.149537 11.918810 4.950944 45 H 4.107490 8.243552 9.869296 5.631485 7.108341 46 H 2.446594 5.847252 8.008104 5.650663 4.854649 47 H 5.843428 9.659500 11.435636 3.492011 8.901160 48 H 4.841901 7.733686 9.893282 3.492842 7.250093 11 12 13 14 15 11 C 0.000000 12 C 2.543770 0.000000 13 C 2.523940 2.526495 0.000000 14 C 1.529603 3.901618 3.066785 0.000000 15 C 1.504676 2.905927 3.870898 2.486088 0.000000 16 C 3.154874 3.098640 1.395191 3.813532 4.486181 17 C 3.570505 3.635155 1.396235 3.629071 4.916052 18 C 3.672315 4.448758 5.905214 4.275976 2.218653 19 C 4.435337 4.400123 2.450323 4.833011 5.824292 20 C 4.744401 4.799923 2.441076 4.682480 6.168902 21 C 4.896775 2.531014 3.610876 6.111887 5.431276 22 C 3.910892 4.574168 6.187945 4.755915 2.436360 23 C 5.069517 5.082436 2.795920 5.174974 6.525923 24 C 4.938139 5.575082 7.043313 5.327340 3.582237 25 C 5.634217 3.475094 4.214823 6.560619 6.142471 26 C 6.168290 6.692260 8.330967 6.612263 4.728073 27 C 5.218456 5.853796 7.067617 5.359169 4.120163 28 C 7.359616 7.826703 9.436660 7.684510 5.975203 29 C 6.580656 7.120350 8.337349 6.631944 5.505253 30 C 7.541601 8.018656 9.444514 7.697674 6.304846 31 C 8.915701 9.342451 10.744156 9.002604 7.714985 32 H 1.094341 2.812657 2.633260 2.149501 2.107319 33 H 2.798460 1.093068 3.463523 4.149191 2.578830 34 H 2.762739 1.089969 2.829340 4.230667 3.124572 35 H 2.165287 4.184605 3.537850 1.091005 2.744128 36 H 2.170668 4.235047 2.692463 1.093011 3.440998 37 H 2.163048 4.699236 4.008447 1.093032 2.718650 38 H 3.220005 2.409617 2.727363 3.781359 3.746048 39 H 3.762197 3.868963 2.130331 3.646331 4.944029 40 H 5.144854 5.084772 3.426264 5.607547 6.464148 41 H 5.629201 5.707457 3.426332 5.391585 7.027225 42 H 5.087495 2.870618 3.920866 6.388552 5.616129 43 H 4.944957 5.451217 7.189473 5.796407 3.496276 44 H 6.481128 4.458090 5.011937 7.275198 6.978727 45 H 6.355939 6.849117 8.592672 6.928810 4.859260 46 H 4.565188 5.276750 6.230597 4.585861 3.712598 47 H 8.299220 8.717992 10.416522 8.664701 6.871806 48 H 7.043683 7.567231 8.592774 6.953406 6.136017 16 17 18 19 20 16 C 0.000000 17 C 2.371209 0.000000 18 C 6.639464 6.814395 0.000000 19 C 1.384656 2.782732 7.998190 0.000000 20 C 2.758250 1.391188 8.149172 2.424695 0.000000 21 C 3.747553 4.287294 6.824438 4.504294 4.969222 22 C 6.654753 7.290170 1.372960 8.007741 8.556658 23 C 2.367527 2.385207 8.644792 1.386484 1.385648 24 C 7.915345 7.795938 1.469598 9.265538 9.164054 25 C 4.879488 4.315800 7.250302 5.545206 5.042108 26 C 9.121109 9.148087 2.509745 10.486896 10.514071 27 C 8.124356 7.585673 2.480842 9.422924 8.954512 28 C 10.318557 10.143943 3.778417 11.676247 11.522298 29 C 9.445224 8.754043 3.760336 10.726656 10.112333 30 C 10.469256 9.972711 4.270630 11.790576 11.345385 31 C 11.815075 11.190688 5.698948 13.121718 12.553340 32 H 2.736339 3.856131 4.305528 3.967271 4.822795 33 H 4.135448 4.487564 3.627193 5.466019 5.742967 34 H 2.890760 4.123012 4.786648 4.166722 5.116598 35 H 4.547996 3.839638 4.090300 5.566407 4.988817 36 H 3.347326 3.003178 5.342610 4.129056 3.843205 37 H 4.527613 4.631087 4.294855 5.489477 5.574727 38 H 4.015693 2.894023 4.928142 5.069436 4.213724 39 H 3.351932 1.084162 6.606605 3.866833 2.148149 40 H 2.152368 3.866113 8.649750 1.083437 3.410933 41 H 3.842282 2.165453 8.917882 3.400462 1.084115 42 H 3.679274 4.782703 7.098068 4.364302 5.344290 43 H 7.573234 8.329425 2.219713 8.915544 9.582671 44 H 5.765395 4.863748 7.954555 6.326248 5.495005 45 H 9.238672 9.535102 2.744227 10.608414 10.876502 46 H 7.368936 6.633500 2.668315 8.620899 7.988787 47 H 11.245906 11.170503 4.653922 12.613096 12.548243 48 H 9.790035 8.841832 4.627909 11.015672 10.165547 21 22 23 24 25 21 C 0.000000 22 C 6.868177 0.000000 23 C 5.041577 8.845401 0.000000 24 C 7.823177 2.537200 9.799455 0.000000 25 C 2.089370 7.656476 5.592100 7.949980 0.000000 26 C 8.848656 3.024235 11.096546 1.402896 9.048034 27 C 8.012422 3.775021 9.764644 1.402349 7.788664 28 C 9.892909 4.407390 12.201842 2.424313 9.879637 29 C 9.149704 4.956542 10.998830 2.425226 8.735627 30 C 10.033926 5.215419 12.162712 2.801232 9.741300 31 C 11.262978 6.620130 13.433236 4.229570 10.821317 32 H 4.933282 4.210178 4.840852 5.685459 6.024571 33 H 3.200586 3.816562 6.125342 4.657847 3.870429 34 H 2.644463 4.598976 5.106515 6.053905 4.134577 35 H 6.395245 4.866050 5.723542 4.891713 6.515073 36 H 6.131666 5.779693 4.312732 6.391462 6.561628 37 H 6.993277 4.636465 5.929861 5.351660 7.579859 38 H 3.676064 5.658416 5.116213 5.623398 3.138432 39 H 4.674192 7.273218 3.372204 7.418868 4.259131 40 H 5.015988 8.508808 2.162214 9.980851 6.294425 41 H 5.753903 9.429239 2.144664 9.836285 5.506893 42 H 1.081217 6.935682 5.139575 8.211752 3.149138 43 H 7.604227 1.080654 9.816723 2.947215 8.462286 44 H 3.135149 8.475629 6.178998 8.513757 1.081474 45 H 8.982179 2.726975 11.337081 2.164963 9.407780 46 H 7.426768 4.040319 8.864118 2.146401 7.099694 47 H 10.734416 5.066780 13.189554 3.407388 10.780700 48 H 9.492151 5.898709 11.155489 3.408620 8.855611 26 27 28 29 30 26 C 0.000000 27 C 2.414000 0.000000 28 C 1.384377 2.787969 0.000000 29 C 2.789169 1.385310 2.426813 0.000000 30 C 2.411093 2.410247 1.402393 1.401200 0.000000 31 C 3.716470 3.716594 2.451693 2.451495 1.428338 32 H 6.805832 6.137827 8.073195 7.516639 8.388822 33 H 5.716695 4.995755 6.825276 6.231861 7.052172 34 H 7.065045 6.534056 8.289890 7.841035 8.637822 35 H 6.238002 4.667229 7.175782 5.855039 7.016125 36 H 7.693106 6.348568 8.749965 7.589158 8.709113 37 H 6.525297 5.523867 7.617988 6.776004 7.731670 38 H 6.933241 5.301920 7.793034 6.378121 7.555234 39 H 8.800555 7.029702 9.688495 8.105598 9.383634 40 H 11.143557 10.246226 12.381758 11.577415 12.585663 41 H 11.212184 9.495435 12.147306 10.575336 11.861997 42 H 9.169492 8.559948 10.293776 9.753008 10.564300 43 H 2.916137 4.321762 4.252169 5.321528 5.296743 44 H 9.610345 8.203821 10.330394 9.030385 10.067757 45 H 1.084911 3.404091 2.129816 3.873988 3.387526 46 H 3.392589 1.084120 3.872014 2.146849 3.396642 47 H 2.146206 3.872673 1.084712 3.409429 2.159097 48 H 3.874012 2.147915 3.409611 1.084851 2.157920 31 32 33 34 35 31 C 0.000000 32 H 9.788712 0.000000 33 H 8.370961 3.255745 0.000000 34 H 10.000609 2.600984 1.779315 0.000000 35 H 8.256899 3.058699 4.261983 4.741762 0.000000 36 H 9.987313 2.496997 4.715103 4.522287 1.776208 37 H 9.039111 2.474146 4.855773 4.871400 1.774253 38 H 8.724302 4.031825 2.596105 3.460807 3.484987 39 H 10.532872 4.316356 4.525133 4.582530 3.537228 40 H 13.943537 4.492022 6.143854 4.647056 6.436579 41 H 13.006880 5.802775 6.596120 6.116790 5.550865 42 H 11.839389 4.894575 3.583751 2.543816 6.828845 43 H 6.630802 5.142623 4.655581 5.379414 5.922787 44 H 11.051425 6.955953 4.764882 5.186787 7.109980 45 H 4.579549 6.839125 5.888697 7.060575 6.714321 46 H 4.595396 5.570184 4.542628 6.050870 3.790339 47 H 2.674747 8.951049 7.696716 9.116105 8.201575 48 H 2.674612 8.045469 6.744122 8.381435 6.061318 36 37 38 39 40 36 H 0.000000 37 H 1.772506 0.000000 38 H 3.983107 4.816522 0.000000 39 H 3.162929 4.704206 2.407690 0.000000 40 H 4.931738 6.133749 6.048005 4.950178 0.000000 41 H 4.515186 6.282756 4.762750 2.499011 4.299278 42 H 6.396103 7.167533 4.506785 5.344931 4.655913 43 H 6.815274 5.597391 6.652614 8.333725 9.348611 44 H 7.244992 8.325838 3.661962 4.640933 7.110393 45 H 8.013816 6.756676 7.440272 9.299722 11.176200 46 H 5.504755 4.889434 4.423086 6.021820 9.496225 47 H 9.741401 8.541987 8.811816 10.741749 13.280668 48 H 7.826465 7.174590 6.485975 8.087807 11.924045 41 42 43 44 45 41 H 0.000000 42 H 6.218670 0.000000 43 H 10.474385 7.599108 0.000000 44 H 5.769109 4.166418 9.283729 0.000000 45 H 11.646972 9.180694 2.250091 10.052176 0.000000 46 H 8.482259 8.036201 4.794336 7.490562 4.296925 47 H 13.195417 11.088157 4.699544 11.237836 2.451939 48 H 10.523646 10.183125 6.344102 9.034047 4.958807 46 47 48 46 H 0.000000 47 H 4.956725 0.000000 48 H 2.479691 4.305267 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757825 0.0624291 0.0596403 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6006499888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000003 -0.000441 0.000190 Rot= 1.000000 -0.000299 -0.000029 0.000045 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3525 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3393 484. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107034 A.U. after 8 cycles NFock= 8 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 0.000012683 -0.000001533 0.000028930 2 9 -0.000001615 -0.000004093 0.000003713 3 9 0.000035630 0.000005679 0.000009736 4 8 0.000011432 0.000019528 0.000021511 5 7 0.000082466 0.000009710 -0.000011355 6 7 -0.000005110 0.000007476 -0.000031251 7 7 -0.000008843 -0.000042762 -0.000032156 8 7 -0.000030898 0.000012689 0.000032869 9 7 0.000029192 0.000012994 -0.000025382 10 6 -0.000027248 0.000036063 -0.000029498 11 6 0.000001690 -0.000040816 0.000001389 12 6 -0.000007755 0.000013792 0.000042246 13 6 0.000012701 -0.000001660 0.000027561 14 6 0.000003978 -0.000001230 -0.000006952 15 6 -0.000010459 -0.000008668 -0.000006527 16 6 -0.000031825 -0.000001865 -0.000025003 17 6 -0.000015346 -0.000003432 -0.000015223 18 6 -0.000004056 -0.000012404 0.000008436 19 6 0.000047822 -0.000002574 0.000038782 20 6 0.000022254 0.000010876 0.000001497 21 6 -0.000063477 0.000002628 -0.000010241 22 6 0.000009807 0.000000499 -0.000013448 23 6 -0.000061917 -0.000004134 -0.000029336 24 6 0.000006841 0.000005869 0.000008848 25 6 0.000022364 -0.000007274 0.000039683 26 6 -0.000003797 -0.000015212 0.000024399 27 6 0.000005078 0.000009649 -0.000027787 28 6 0.000034797 0.000002117 0.000012494 29 6 -0.000017820 0.000004518 -0.000021238 30 6 -0.000001443 0.000004262 -0.000017891 31 6 -0.000043997 -0.000016313 0.000046226 32 1 -0.000002679 0.000014678 -0.000010426 33 1 0.000000341 -0.000009821 -0.000010126 34 1 0.000009194 0.000009415 -0.000007020 35 1 0.000003245 0.000001559 -0.000006047 36 1 0.000007042 0.000003970 0.000000609 37 1 -0.000003932 0.000006338 0.000000545 38 1 -0.000009064 -0.000016247 0.000003620 39 1 -0.000003627 0.000003675 -0.000001495 40 1 -0.000010475 -0.000001529 -0.000005887 41 1 -0.000004613 0.000003017 -0.000003282 42 1 0.000012405 -0.000005719 -0.000000615 43 1 0.000001785 -0.000008547 0.000000403 44 1 0.000004281 -0.000004254 0.000006457 45 1 -0.000009376 0.000004962 -0.000012791 46 1 0.000006394 0.000003322 0.000002321 47 1 -0.000002539 -0.000001303 -0.000002483 48 1 -0.000001510 0.000002103 0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082466 RMS 0.000019559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038665 RMS 0.000010991 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.78D-07 DEPred=-1.28D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.17D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00163 0.00368 0.00509 0.00660 Eigenvalues --- 0.00805 0.01000 0.01302 0.01398 0.01521 Eigenvalues --- 0.01736 0.01802 0.01948 0.01996 0.02064 Eigenvalues --- 0.02074 0.02135 0.02141 0.02176 0.02181 Eigenvalues --- 0.02183 0.02185 0.02206 0.02212 0.02216 Eigenvalues --- 0.02238 0.02247 0.02270 0.02278 0.02286 Eigenvalues --- 0.02403 0.02489 0.02520 0.02904 0.03914 Eigenvalues --- 0.04619 0.04921 0.04963 0.05415 0.05531 Eigenvalues --- 0.05639 0.05696 0.05904 0.06091 0.06584 Eigenvalues --- 0.06957 0.08099 0.09005 0.09411 0.12770 Eigenvalues --- 0.14713 0.15780 0.15991 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16043 Eigenvalues --- 0.16105 0.16140 0.16299 0.16646 0.17124 Eigenvalues --- 0.17917 0.18842 0.20900 0.21997 0.22243 Eigenvalues --- 0.22665 0.22977 0.23486 0.24065 0.24110 Eigenvalues --- 0.24315 0.24833 0.24946 0.25003 0.25020 Eigenvalues --- 0.25155 0.25494 0.25886 0.26090 0.26286 Eigenvalues --- 0.27773 0.28437 0.29383 0.30213 0.31271 Eigenvalues --- 0.32152 0.33464 0.33980 0.34435 0.34480 Eigenvalues --- 0.34510 0.34619 0.34803 0.35117 0.35277 Eigenvalues --- 0.35404 0.35407 0.35480 0.35482 0.35555 Eigenvalues --- 0.35627 0.35738 0.35907 0.35952 0.36045 Eigenvalues --- 0.37327 0.41397 0.41712 0.42419 0.42897 Eigenvalues --- 0.43414 0.43639 0.45422 0.46219 0.46402 Eigenvalues --- 0.46844 0.47295 0.47474 0.47637 0.47830 Eigenvalues --- 0.48477 0.48955 0.49556 0.51150 0.52495 Eigenvalues --- 0.53671 0.54628 0.57041 0.61157 0.62300 Eigenvalues --- 0.63766 0.76339 1.29957 Eigenvalue 1 is 2.26D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50862 -0.50704 -0.47676 -0.47518 -0.06390 D86 D102 D4 D111 D88 1 -0.06332 -0.06233 0.05227 0.04932 -0.03267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.11834572D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24337 1.41801 -1.55650 -0.10488 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00983616 RMS(Int)= 0.00004643 Iteration 2 RMS(Cart)= 0.00007748 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30119 0.00003 -0.00030 0.00015 -0.00016 3.30104 R2 3.23245 -0.00000 0.00000 -0.00003 -0.00003 3.23242 R3 2.55170 0.00000 -0.00006 0.00003 -0.00004 2.55167 R4 2.53104 -0.00004 0.00009 -0.00006 0.00003 2.53107 R5 2.65411 -0.00002 0.00010 -0.00006 0.00004 2.65415 R6 1.84551 -0.00002 0.00005 -0.00003 0.00002 1.84553 R7 2.55035 -0.00002 0.00007 -0.00004 0.00004 2.55038 R8 2.73672 -0.00003 0.00005 -0.00004 0.00001 2.73672 R9 2.53368 0.00004 -0.00007 0.00005 -0.00002 2.53366 R10 2.45365 0.00002 0.00001 0.00000 0.00001 2.45366 R11 2.60116 0.00001 -0.00003 0.00005 0.00002 2.60118 R12 2.49964 0.00001 0.00002 -0.00000 0.00002 2.49966 R13 2.50130 -0.00002 0.00001 0.00000 0.00001 2.50130 R14 2.55594 0.00002 -0.00009 0.00006 -0.00004 2.55591 R15 2.19710 0.00004 -0.00003 0.00003 -0.00000 2.19709 R16 2.94769 0.00002 -0.00013 0.00009 -0.00005 2.94764 R17 2.92107 0.00000 -0.00001 0.00002 0.00001 2.92108 R18 2.89778 0.00001 0.00007 -0.00000 0.00007 2.89784 R19 2.89053 -0.00000 0.00004 -0.00001 0.00003 2.89056 R20 2.84343 0.00000 0.00003 -0.00001 0.00002 2.84345 R21 2.06800 -0.00001 0.00001 -0.00002 -0.00001 2.06799 R22 2.06560 -0.00000 0.00000 -0.00001 -0.00000 2.06560 R23 2.05974 -0.00001 0.00003 -0.00003 0.00000 2.05975 R24 2.63653 0.00001 0.00009 -0.00003 0.00006 2.63659 R25 2.63850 0.00002 -0.00010 0.00006 -0.00004 2.63846 R26 2.06170 0.00000 -0.00002 0.00002 -0.00000 2.06170 R27 2.06549 -0.00001 0.00002 -0.00002 0.00000 2.06549 R28 2.06553 -0.00000 0.00000 -0.00001 -0.00001 2.06552 R29 2.61662 -0.00002 -0.00000 -0.00002 -0.00002 2.61660 R30 2.62896 -0.00001 0.00007 -0.00004 0.00003 2.62900 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59452 -0.00001 0.00006 -0.00002 0.00004 2.59456 R33 2.77714 0.00000 0.00010 -0.00001 0.00009 2.77723 R34 2.62008 0.00002 -0.00000 0.00002 0.00002 2.62010 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61850 0.00001 -0.00008 0.00004 -0.00004 2.61846 R37 2.04868 0.00001 -0.00001 0.00001 0.00000 2.04868 R38 2.04320 -0.00001 0.00001 -0.00001 -0.00000 2.04320 R39 2.04214 0.00000 -0.00006 0.00001 -0.00005 2.04209 R40 2.65109 0.00000 0.00006 0.00001 0.00006 2.65115 R41 2.65006 0.00002 0.00000 0.00003 0.00004 2.65010 R42 2.04369 -0.00000 0.00001 -0.00000 0.00000 2.04369 R43 2.61609 0.00001 -0.00007 0.00003 -0.00004 2.61605 R44 2.05018 -0.00001 0.00003 -0.00003 0.00000 2.05019 R45 2.61786 -0.00001 0.00001 -0.00002 -0.00001 2.61785 R46 2.04869 -0.00001 -0.00002 -0.00001 -0.00004 2.04865 R47 2.65014 0.00001 0.00001 0.00001 0.00002 2.65016 R48 2.04981 -0.00000 0.00001 -0.00001 0.00000 2.04981 R49 2.64788 0.00002 -0.00007 0.00003 -0.00003 2.64785 R50 2.05007 -0.00000 0.00002 -0.00001 0.00001 2.05008 R51 2.69917 -0.00002 0.00002 -0.00004 -0.00002 2.69915 A1 1.56380 -0.00000 0.00004 -0.00003 0.00002 1.56382 A2 1.86930 -0.00001 -0.00002 -0.00002 -0.00004 1.86926 A3 2.09764 0.00000 -0.00006 0.00005 -0.00002 2.09763 A4 1.91095 0.00001 -0.00001 0.00001 0.00000 1.91095 A5 2.27393 -0.00002 0.00006 -0.00005 0.00001 2.27394 A6 1.95563 -0.00001 0.00005 -0.00002 0.00003 1.95566 A7 1.79362 -0.00003 -0.00001 -0.00001 -0.00002 1.79359 A8 1.79157 -0.00003 0.00006 -0.00005 0.00001 1.79158 A9 1.87373 0.00001 -0.00006 0.00002 -0.00004 1.87369 A10 1.90506 -0.00001 0.00001 -0.00001 -0.00000 1.90505 A11 1.93157 -0.00000 -0.00001 -0.00001 -0.00001 1.93156 A12 1.91962 -0.00001 0.00014 -0.00010 0.00003 1.91966 A13 1.90866 -0.00000 0.00006 0.00000 0.00007 1.90872 A14 1.92457 0.00002 -0.00014 0.00009 -0.00005 1.92452 A15 1.94165 0.00002 -0.00011 0.00009 -0.00002 1.94164 A16 1.96976 -0.00000 0.00016 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-0.00000 0.00046 -0.00003 0.00044 -3.11711 D61 1.06309 -0.00000 0.00057 -0.00008 0.00049 1.06358 D62 -1.02564 -0.00000 0.00056 -0.00005 0.00050 -1.02514 D63 1.92275 -0.00001 0.00072 -0.00024 0.00048 1.92323 D64 -1.24687 -0.00001 0.00099 -0.00026 0.00073 -1.24614 D65 -2.18026 0.00000 0.00082 -0.00024 0.00058 -2.17968 D66 0.93330 0.00000 0.00109 -0.00026 0.00084 0.93414 D67 -0.11539 0.00000 0.00064 -0.00014 0.00049 -0.11490 D68 2.99817 0.00000 0.00091 -0.00016 0.00075 2.99892 D69 -0.00182 0.00000 -0.00030 0.00011 -0.00019 -0.00201 D70 3.14066 0.00000 -0.00033 0.00012 -0.00021 3.14046 D71 3.13604 -0.00000 -0.00002 0.00002 -0.00001 3.13603 D72 -0.00467 -0.00000 -0.00005 0.00003 -0.00002 -0.00469 D73 -3.14145 -0.00000 0.00028 -0.00009 0.00019 -3.14126 D74 0.00848 -0.00000 0.00028 -0.00010 0.00018 0.00866 D75 0.00379 0.00000 0.00001 -0.00000 0.00001 0.00380 D76 -3.12947 0.00000 0.00001 -0.00002 -0.00000 -3.12947 D77 -3.13861 0.00000 0.00000 -0.00001 -0.00001 -3.13861 D78 0.00298 0.00000 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0.00007 -0.00004 0.00003 -3.14003 D97 3.14071 0.00000 -0.00008 0.00005 -0.00003 3.14068 D98 -0.00230 0.00000 -0.00008 0.00004 -0.00003 -0.00234 D99 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.13806 -0.00000 0.00000 -0.00001 -0.00001 3.13805 D101 -3.13892 -0.00000 -0.00091 -0.00007 -0.00097 -3.13990 D102 0.00684 -0.00000 -0.00218 -0.00013 -0.00231 0.00452 D103 0.00219 -0.00000 -0.00102 -0.00001 -0.00103 0.00116 D104 -3.13523 -0.00000 -0.00229 -0.00008 -0.00237 -3.13760 D105 3.13945 0.00000 0.00072 0.00008 0.00081 3.14026 D106 -0.00064 0.00000 0.00053 0.00005 0.00059 -0.00006 D107 -0.00167 0.00000 0.00083 0.00003 0.00086 -0.00081 D108 3.14142 0.00000 0.00064 0.00000 0.00064 -3.14113 D109 -0.00120 -0.00000 0.00052 -0.00002 0.00050 -0.00070 D110 -3.14084 -0.00000 -0.00014 -0.00001 -0.00015 -3.14099 D111 3.13629 0.00000 0.00178 0.00004 0.00181 3.13811 D112 -0.00334 0.00000 0.00112 0.00005 0.00116 -0.00218 D113 0.00018 -0.00000 -0.00015 -0.00002 -0.00016 0.00001 D114 -3.14059 -0.00000 -0.00035 -0.00003 -0.00038 -3.14097 D115 3.14025 0.00000 0.00005 0.00001 0.00006 3.14031 D116 -0.00052 -0.00000 -0.00015 -0.00000 -0.00015 -0.00067 D117 -0.00034 0.00000 0.00018 0.00004 0.00022 -0.00012 D118 -3.14129 0.00000 -0.00017 0.00005 -0.00011 -3.14141 D119 3.13930 0.00000 0.00084 0.00003 0.00087 3.14017 D120 -0.00165 0.00000 0.00049 0.00004 0.00054 -0.00112 D121 0.00085 -0.00000 -0.00036 -0.00002 -0.00038 0.00046 D122 -3.14138 -0.00000 -0.00002 -0.00003 -0.00005 -3.14144 D123 -3.14157 -0.00000 -0.00017 -0.00000 -0.00017 3.14144 D124 -0.00062 0.00000 0.00018 -0.00002 0.00016 -0.00046 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.065983 0.000006 NO RMS Displacement 0.009840 0.000004 NO Predicted change in Energy=-2.260566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750452 -1.708734 2.562121 2 9 0 -3.563344 -1.131922 1.730958 3 9 0 -7.000755 -1.090782 -1.437962 4 8 0 -0.864359 0.289050 -1.253272 5 7 0 -2.130528 2.032482 0.734974 6 7 0 1.549731 -1.021528 0.229336 7 7 0 -1.827402 2.736698 -0.375714 8 7 0 -3.505418 3.734279 0.748172 9 7 0 8.652627 0.929187 -1.674618 10 6 0 -1.554273 -0.210234 -0.136399 11 6 0 -0.885156 -1.563153 0.257230 12 6 0 -1.431315 0.798631 1.028280 13 6 0 -3.029979 -0.452629 -0.475628 14 6 0 -0.803977 -2.510683 -0.940823 15 6 0 0.478816 -1.385181 0.867143 16 6 0 -3.962174 -0.897247 0.462444 17 6 0 -3.508696 -0.236550 -1.769285 18 6 0 2.650041 -0.969039 1.054728 19 6 0 -5.297498 -1.119136 0.171041 20 6 0 -4.840486 -0.445551 -2.112955 21 6 0 -3.132288 2.637827 1.388928 22 6 0 2.401878 -1.310902 2.361107 23 6 0 -5.713698 -0.883796 -1.130405 24 6 0 3.946039 -0.567114 0.490186 25 6 0 -2.681914 3.745115 -0.324699 26 6 0 5.113322 -0.537156 1.267851 27 6 0 4.026485 -0.201597 -0.861319 28 6 0 6.324052 -0.153514 0.717042 29 6 0 5.232358 0.183693 -1.423900 30 6 0 6.390561 0.210171 -0.635752 31 6 0 7.637504 0.606492 -1.208622 32 1 0 -1.526905 -2.012651 1.021219 33 1 0 -0.373723 1.028079 1.182055 34 1 0 -1.848269 0.395439 1.951113 35 1 0 -0.148553 -2.095832 -1.708030 36 1 0 -1.795236 -2.670955 -1.372555 37 1 0 -0.405087 -3.478417 -0.626042 38 1 0 -1.064228 1.243227 -1.311316 39 1 0 -2.802694 0.098219 -2.520884 40 1 0 -5.984298 -1.463155 0.935107 41 1 0 -5.199670 -0.274727 -3.121475 42 1 0 -3.545317 2.255780 2.312225 43 1 0 3.084555 -1.350967 3.197830 44 1 0 -2.701927 4.510955 -1.088031 45 1 0 5.083441 -0.817956 2.315369 46 1 0 3.124994 -0.223973 -1.463056 47 1 0 7.220522 -0.134517 1.327438 48 1 0 5.283386 0.465092 -2.470381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430844 0.000000 3 F 8.744355 4.675419 0.000000 4 O 4.599562 4.267237 6.292329 0.000000 5 N 5.063122 3.613641 6.180254 2.931869 0.000000 6 N 2.559879 5.330159 8.711802 3.121470 4.809049 7 N 5.919296 4.734742 6.522389 2.772822 1.349605 8 N 7.143475 4.964790 6.346478 4.780227 2.187833 9 N 9.346280 12.848193 15.784950 9.547792 11.104045 10 C 3.852178 2.893596 5.668650 1.404518 2.474092 11 C 2.830005 3.087156 6.363754 2.390126 3.835072 12 C 3.660554 2.960800 6.377374 2.405533 1.448211 13 C 5.009728 2.369586 4.135262 2.417587 2.906947 14 C 3.915353 4.080870 6.376780 2.817760 5.020794 15 C 1.746833 4.141180 7.832251 3.017172 4.301925 16 C 5.222643 1.350283 3.589147 3.734627 3.465907 17 C 6.250499 3.613361 3.610258 2.745003 3.649543 18 C 2.535315 6.252198 9.968260 4.388697 5.653778 19 C 6.530129 2.332551 2.343242 4.864604 4.503378 20 C 7.396658 4.108268 2.353444 4.133797 4.647066 21 C 5.945136 3.809698 6.071151 4.200175 1.340754 22 C 1.710521 6.001083 10.143515 5.127561 5.862186 23 C 7.490027 3.587894 1.339385 4.990666 4.982311 24 C 3.975925 7.632127 11.127636 5.187735 6.613810 25 C 7.061114 5.365458 6.578575 4.013743 2.088072 26 C 4.699187 8.709348 12.424926 6.539981 7.704567 27 C 4.972303 8.074089 11.078050 4.930996 6.741518 28 C 6.073552 9.987287 13.530447 7.466676 8.732629 29 C 6.289445 9.436543 12.299331 6.100014 7.892455 30 C 6.761613 10.319048 13.478255 7.281581 8.820922 31 C 8.185979 11.709919 14.738113 8.507905 10.061086 32 H 2.766424 2.329484 6.071281 3.303044 4.099926 33 H 3.264735 3.891090 7.434489 2.591853 2.072455 34 H 3.399150 2.307115 6.343721 3.353726 2.058780 35 H 4.380896 4.941311 6.930781 2.531175 5.190324 36 H 4.784148 3.889296 5.440464 3.105220 5.164922 37 H 3.825106 4.586510 7.061364 3.846838 5.932918 38 H 5.197177 4.598081 6.380125 0.976612 2.438693 39 H 6.459634 4.491102 4.495571 2.323876 3.846269 40 H 6.932845 2.569847 2.608315 5.837208 5.206829 41 H 8.352460 5.192153 2.596934 4.754256 5.441971 42 H 5.850936 3.437255 6.099462 4.875277 2.130542 43 H 2.445437 6.811333 11.102781 6.172186 6.686589 44 H 7.995440 6.366381 7.069783 4.607434 3.129325 45 H 4.430481 8.672197 12.656608 7.024029 7.916058 46 H 4.903572 7.467259 10.162813 4.027672 6.127269 47 H 6.772326 10.837408 14.519181 8.497339 9.617122 48 H 7.113303 9.923021 12.425247 6.269539 8.227827 6 7 8 9 10 6 N 0.000000 7 N 5.088750 0.000000 8 N 6.959987 2.252560 0.000000 9 N 7.607987 10.713788 12.710488 0.000000 10 C 3.229056 2.969222 4.488721 10.384855 0.000000 11 C 2.494556 4.447153 5.930395 10.045550 1.559824 12 C 3.583005 2.425735 3.605329 10.440718 1.545770 13 C 4.668444 3.409983 4.387930 11.824985 1.533473 14 C 3.021058 5.376035 7.010709 10.089524 2.549923 15 C 1.298422 4.883976 6.488231 8.867245 2.553634 16 C 5.518232 4.297129 4.662757 12.924244 2.574604 17 C 5.495304 3.689037 4.701605 12.217433 2.546915 18 C 1.376485 5.985495 7.752732 6.861751 4.435181 19 C 6.848172 5.216125 5.205792 14.219988 3.864240 20 C 6.830297 4.714169 5.238267 13.570046 3.842049 21 C 6.054488 2.196921 1.323632 12.295893 3.595581 22 C 2.313944 6.462203 7.934202 7.770260 4.806261 23 C 7.390891 5.364777 5.452721 14.490492 4.329266 24 C 2.452922 6.708024 8.607715 5.392334 5.547379 25 C 6.398020 1.322761 1.352527 11.756851 4.117258 26 C 3.743302 7.848126 9.633167 4.830628 6.821702 27 C 2.827743 6.567906 8.649344 4.831285 5.627651 28 C 4.877033 8.717433 10.570449 3.509208 7.924619 29 C 4.212777 7.580022 9.678496 3.509538 6.918902 30 C 5.069427 8.601505 10.595517 2.590978 7.971605 31 C 6.463680 9.737349 11.737837 1.162651 9.290074 32 H 3.327926 4.959640 6.084100 10.933655 2.142320 33 H 2.967868 2.731155 4.161645 9.468123 2.159963 34 H 4.064322 3.300917 3.916767 11.122033 2.193394 35 H 2.791360 5.286487 7.161820 9.306590 2.828702 36 H 4.058999 5.498858 6.960548 11.054868 2.764289 37 H 3.254119 6.380698 7.970164 10.127619 3.498772 38 H 3.786226 1.920480 4.050462 9.728714 1.932130 39 H 5.268885 3.537587 4.939785 11.516555 2.709145 40 H 7.579890 6.052834 5.761346 15.059001 4.726844 41 H 7.572322 5.289620 5.823812 13.979590 4.712086 42 H 6.406144 3.226070 2.152629 12.901341 4.005152 43 H 3.358001 7.321649 8.676883 7.742304 5.825555 44 H 7.100734 2.102422 2.149526 11.920530 4.950994 45 H 4.108537 8.224186 9.846189 5.631305 7.102094 46 H 2.445760 5.871466 8.032412 5.650598 4.863718 47 H 5.843842 9.644145 11.417046 3.492095 8.896381 48 H 4.841352 7.753137 9.914119 3.492907 7.256523 11 12 13 14 15 11 C 0.000000 12 C 2.543783 0.000000 13 C 2.524007 2.526483 0.000000 14 C 1.529618 3.901599 3.067096 0.000000 15 C 1.504688 2.905787 3.870959 2.486172 0.000000 16 C 3.154930 3.098615 1.395224 3.813993 4.486006 17 C 3.570658 3.635035 1.396212 3.629536 4.916335 18 C 3.672410 4.447789 5.905193 4.276579 2.218690 19 C 4.435464 4.400006 2.450317 4.833671 5.824185 20 C 4.744623 4.799770 2.441071 4.683169 6.169186 21 C 4.896792 2.531011 3.610810 6.111949 5.431106 22 C 3.910821 4.573831 6.187792 4.756019 2.436312 23 C 5.069702 5.082252 2.795887 5.175719 6.526010 24 C 4.938300 5.574113 7.043489 5.328029 3.582313 25 C 5.634242 3.475100 4.214853 6.560584 6.142526 26 C 6.168935 6.683861 8.328278 6.617210 4.728463 27 C 5.218161 5.861623 7.071454 5.354583 4.120001 28 C 7.360108 7.819793 9.434502 7.688534 5.975477 29 C 6.580398 7.127122 8.340883 6.627998 5.505125 30 C 7.541760 8.018543 9.445185 7.697888 6.304964 31 C 8.915818 9.342598 10.744962 9.002616 7.715075 32 H 1.094335 2.812915 2.633144 2.149481 2.107219 33 H 2.798455 1.093067 3.463539 4.149044 2.578723 34 H 2.762772 1.089970 2.829262 4.230766 3.124247 35 H 2.165312 4.184589 3.538580 1.091003 2.744109 36 H 2.170638 4.234911 2.692590 1.093012 3.441043 37 H 2.163070 4.699262 4.008501 1.093028 2.718920 38 H 3.219965 2.409591 2.727358 3.781115 3.746358 39 H 3.762317 3.868827 2.130297 3.646619 4.944442 40 H 5.144975 5.084684 3.426271 5.608222 6.463941 41 H 5.629451 5.707281 3.426327 5.392296 7.027615 42 H 5.087604 2.870680 3.920864 6.388774 5.615915 43 H 4.944771 5.451679 7.189495 5.796039 3.496162 44 H 6.481140 4.458091 5.011968 7.275114 6.978843 45 H 6.357310 6.834617 8.587823 6.937564 4.860213 46 H 4.564437 5.292676 6.237867 4.575869 3.712208 47 H 8.299901 8.707155 10.412733 8.670856 6.872164 48 H 7.043049 7.578858 8.598447 6.946277 6.135672 16 17 18 19 20 16 C 0.000000 17 C 2.371240 0.000000 18 C 6.639077 6.814810 0.000000 19 C 1.384645 2.782738 7.997925 0.000000 20 C 2.758286 1.391206 8.149617 2.424709 0.000000 21 C 3.747510 4.286961 6.823232 4.504015 4.968737 22 C 6.654110 7.290354 1.372983 8.007094 8.556746 23 C 2.367527 2.385189 8.644895 1.386495 1.385627 24 C 7.915149 7.796638 1.469647 9.265503 9.164832 25 C 4.879568 4.315560 7.249539 5.545085 5.041724 26 C 9.118276 9.146243 2.509919 10.484601 10.512684 27 C 8.127420 7.589768 2.480887 9.425725 8.958197 28 C 10.316220 10.142566 3.778554 11.674372 11.521332 29 C 9.448076 8.757963 3.760418 10.729355 10.115974 30 C 10.469552 9.973953 4.270801 11.791043 11.346740 31 C 11.815508 11.192088 5.699108 13.122329 12.554874 32 H 2.736218 3.856026 4.305476 3.967183 4.822724 33 H 4.135420 4.487511 3.625996 5.465916 5.742878 34 H 2.890634 4.122837 4.785405 4.166506 5.116373 35 H 4.548765 3.840734 4.090798 5.567447 4.990152 36 H 3.347967 3.003276 5.343100 4.129972 3.843717 37 H 4.527705 4.631317 4.296019 5.489739 5.575119 38 H 4.015713 2.893942 4.928294 5.069390 4.213636 39 H 3.351954 1.084164 6.607297 3.866841 2.148183 40 H 2.152359 3.866122 8.649293 1.083439 3.410939 41 H 3.842318 2.165472 8.918560 3.400479 1.084115 42 H 3.679272 4.782445 7.096705 4.364043 5.343863 43 H 7.572621 8.329773 2.219810 8.914820 9.582823 44 H 5.765488 4.863517 7.953950 6.326150 5.494621 45 H 9.233783 9.531382 2.744717 10.604373 10.873502 46 H 7.374876 6.640766 2.668322 8.626120 7.995019 47 H 11.242004 11.167642 4.654040 12.609819 12.545954 48 H 9.794785 8.847856 4.627918 11.020072 10.171028 21 22 23 24 25 21 C 0.000000 22 C 6.867648 0.000000 23 C 5.041085 8.845092 0.000000 24 C 7.821898 2.537321 9.799853 0.000000 25 C 2.089364 7.656487 5.591752 7.949158 0.000000 26 C 8.836586 3.024205 11.094870 1.402929 9.035472 27 C 8.023339 3.775439 9.767751 1.402370 7.801738 28 C 9.882579 4.407488 12.200565 2.424350 9.868736 29 C 9.159807 4.956986 11.001900 2.425295 8.748009 30 C 10.033817 5.215785 12.163656 2.801356 9.741785 31 C 11.263304 6.620510 13.434347 4.229683 10.822322 32 H 4.933498 4.209879 4.840768 5.685480 6.024733 33 H 3.200588 3.816406 6.125200 4.656573 3.870444 34 H 2.644440 4.598200 5.106244 6.052670 4.134563 35 H 6.395416 4.866076 5.724816 4.892323 6.515227 36 H 6.131612 5.779770 4.313574 6.392041 6.561262 37 H 6.993295 4.636834 5.930244 5.352938 7.579853 38 H 3.676017 5.658989 5.116105 5.623657 3.138433 39 H 4.673849 7.273722 3.372200 7.419880 4.258834 40 H 5.015772 8.507914 2.162226 9.980603 6.294357 41 H 5.753327 9.429523 2.144656 9.837356 5.506377 42 H 1.081216 6.934893 5.139116 8.210296 3.149119 43 H 7.604719 1.080629 9.816370 2.947527 8.463476 44 H 3.135147 8.475813 6.178665 8.513108 1.081475 45 H 8.960966 2.726878 11.333838 2.165155 9.385750 46 H 7.448307 4.040858 8.869526 2.146397 7.125285 47 H 10.717759 5.066723 13.186980 3.407399 10.762868 48 H 9.509922 5.899196 11.160237 3.408651 8.877416 26 27 28 29 30 26 C 0.000000 27 C 2.413955 0.000000 28 C 1.384356 2.787893 0.000000 29 C 2.789143 1.385307 2.426755 0.000000 30 C 2.411129 2.410246 1.402405 1.401183 0.000000 31 C 3.716497 3.716596 2.451724 2.451496 1.428327 32 H 6.806653 6.137101 8.073812 7.515994 8.388847 33 H 5.706574 5.004929 6.817081 6.239562 7.051874 34 H 7.056935 6.540563 8.283182 7.846708 8.637390 35 H 6.242810 4.662188 7.179707 5.850741 7.016227 36 H 7.697598 6.344409 8.753672 7.585429 8.709250 37 H 6.533811 5.516497 7.624970 6.769669 7.732180 38 H 6.927048 5.310873 7.787927 6.386100 7.556287 39 H 8.798950 7.034325 9.687364 8.110039 9.385212 40 H 11.141156 10.248632 12.379749 11.579740 12.585895 41 H 11.211282 9.499242 12.146813 10.579183 11.863701 42 H 9.157687 8.569846 10.283664 9.762159 10.563936 43 H 2.915990 4.322612 4.252357 5.322464 5.297468 44 H 9.597485 8.217730 10.319102 9.043831 10.068498 45 H 1.084912 3.404174 2.129612 3.873965 3.387436 46 H 3.392549 1.084101 3.871920 2.146790 3.396593 47 H 2.146151 3.872600 1.084713 3.409386 2.159110 48 H 3.873990 2.147872 3.409592 1.084855 2.157935 31 32 33 34 35 31 C 0.000000 32 H 9.788692 0.000000 33 H 8.370952 3.256030 0.000000 34 H 10.000418 2.601321 1.779317 0.000000 35 H 8.256794 3.058688 4.261703 4.741813 0.000000 36 H 9.987248 2.497102 4.714826 4.522428 1.776197 37 H 9.039311 2.473948 4.855791 4.871474 1.774275 38 H 8.725601 4.031815 2.596149 3.460767 3.484990 39 H 10.534615 4.316237 4.525074 4.582360 3.538228 40 H 13.943905 4.491961 6.143760 4.646867 6.437575 41 H 13.008789 5.802714 6.596017 6.116548 5.552299 42 H 11.839425 4.894914 3.583788 2.543864 6.829127 43 H 6.631577 5.142084 4.656490 5.379312 5.922439 44 H 11.052747 6.956080 4.764898 5.186772 7.110116 45 H 4.579389 6.840964 5.871361 7.046531 6.722683 46 H 4.595341 5.568766 4.561279 6.064121 3.778886 47 H 2.674802 8.952018 7.684096 9.105646 8.207563 48 H 2.674677 8.044286 6.757228 8.391362 6.053551 36 37 38 39 40 36 H 0.000000 37 H 1.772510 0.000000 38 H 3.982329 4.816430 0.000000 39 H 3.162587 4.704389 2.407564 0.000000 40 H 4.932781 6.134009 6.047976 4.950189 0.000000 41 H 4.515617 6.283219 4.762640 2.499058 4.299286 42 H 6.396336 7.167669 4.506786 5.344670 4.655702 43 H 6.814921 5.596932 6.653920 8.334479 9.347545 44 H 7.244507 8.325802 3.661962 4.640632 7.110347 45 H 8.021881 6.771550 7.429343 9.296227 11.172119 46 H 5.495869 4.873753 4.441315 6.029949 9.500840 47 H 9.747173 8.552641 8.803311 10.739116 13.277292 48 H 7.819649 7.163210 6.499318 8.094557 11.927958 41 42 43 44 45 41 H 0.000000 42 H 6.218155 0.000000 43 H 10.474746 7.599219 0.000000 44 H 5.768568 4.166396 9.285156 0.000000 45 H 11.644601 9.159875 2.249084 10.029575 0.000000 46 H 8.488401 8.055741 4.795374 7.517526 4.297072 47 H 13.193698 11.071884 4.699398 11.219176 2.451574 48 H 10.529280 10.199308 6.345198 9.057877 4.958789 46 47 48 46 H 0.000000 47 H 4.956633 0.000000 48 H 2.479551 4.305281 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757982 0.0624177 0.0596449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5556524036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000038 -0.000487 0.000156 Rot= 1.000000 -0.000346 -0.000033 0.000050 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41559852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2338 2250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3238 560. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107059 A.U. after 8 cycles NFock= 8 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 0.000023572 -0.000005227 0.000053783 2 9 0.000004464 -0.000005400 0.000010817 3 9 0.000046003 0.000007335 0.000010111 4 8 -0.000003843 0.000028503 0.000033105 5 7 0.000085773 -0.000001654 -0.000036380 6 7 -0.000020237 0.000000082 -0.000040134 7 7 -0.000007914 -0.000033705 -0.000009546 8 7 -0.000033891 0.000019458 0.000045911 9 7 0.000035662 0.000014247 -0.000027450 10 6 -0.000029002 0.000051051 -0.000050930 11 6 0.000005022 -0.000049780 0.000000679 12 6 -0.000012483 0.000009231 0.000052404 13 6 0.000022599 -0.000007768 0.000064803 14 6 0.000003557 0.000007905 0.000001120 15 6 -0.000013959 -0.000001096 -0.000032206 16 6 -0.000023922 0.000007287 -0.000053510 17 6 -0.000022847 -0.000004937 -0.000024935 18 6 0.000009795 -0.000009241 0.000017975 19 6 0.000044881 -0.000004161 0.000035065 20 6 0.000040420 0.000016087 -0.000002223 21 6 -0.000066805 0.000015588 -0.000002884 22 6 0.000010459 0.000002344 -0.000022998 23 6 -0.000084200 -0.000012372 -0.000019345 24 6 0.000004244 0.000007700 0.000006439 25 6 0.000025244 -0.000021838 0.000015399 26 6 -0.000015089 -0.000022842 0.000030588 27 6 0.000004888 0.000004089 -0.000011176 28 6 0.000051881 0.000011063 -0.000002598 29 6 -0.000020045 0.000006999 -0.000031510 30 6 -0.000005570 -0.000000397 -0.000003798 31 6 -0.000048299 -0.000017364 0.000047999 32 1 -0.000010708 0.000014960 -0.000010960 33 1 0.000000440 -0.000010929 -0.000012128 34 1 0.000010201 0.000009384 -0.000006631 35 1 0.000004217 0.000000778 -0.000006987 36 1 0.000007278 0.000001557 -0.000000635 37 1 -0.000001338 0.000005455 0.000000682 38 1 -0.000004273 -0.000025764 0.000001429 39 1 -0.000006425 0.000003973 -0.000003534 40 1 -0.000010580 -0.000000561 -0.000007675 41 1 -0.000004583 0.000002658 -0.000002552 42 1 0.000015050 -0.000013363 -0.000002800 43 1 0.000009799 -0.000003350 -0.000000071 44 1 0.000003536 -0.000003214 0.000007432 45 1 -0.000029036 0.000001927 -0.000011178 46 1 0.000008292 0.000004556 -0.000000046 47 1 -0.000003304 -0.000000364 -0.000004894 48 1 0.000001075 0.000001110 0.000005971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085773 RMS 0.000024005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069890 RMS 0.000015077 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= -2.47D-07 DEPred=-2.26D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.64D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00064 0.00367 0.00507 0.00631 Eigenvalues --- 0.00857 0.01003 0.01297 0.01372 0.01519 Eigenvalues --- 0.01736 0.01807 0.01920 0.02005 0.02063 Eigenvalues --- 0.02076 0.02135 0.02141 0.02178 0.02180 Eigenvalues --- 0.02183 0.02189 0.02204 0.02213 0.02216 Eigenvalues --- 0.02240 0.02247 0.02270 0.02278 0.02286 Eigenvalues --- 0.02411 0.02491 0.02519 0.02893 0.03906 Eigenvalues --- 0.04571 0.04870 0.04973 0.05527 0.05588 Eigenvalues --- 0.05623 0.05700 0.05874 0.06149 0.06637 Eigenvalues --- 0.06843 0.08113 0.09023 0.09391 0.12727 Eigenvalues --- 0.14461 0.15738 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16047 Eigenvalues --- 0.16099 0.16258 0.16459 0.16880 0.17096 Eigenvalues --- 0.17969 0.18672 0.20847 0.21974 0.22241 Eigenvalues --- 0.22658 0.22975 0.23474 0.24080 0.24117 Eigenvalues --- 0.24261 0.24854 0.24932 0.25007 0.25018 Eigenvalues --- 0.25274 0.25496 0.26063 0.26269 0.27340 Eigenvalues --- 0.27769 0.28456 0.29438 0.30456 0.31949 Eigenvalues --- 0.32942 0.33814 0.34422 0.34455 0.34484 Eigenvalues --- 0.34571 0.34762 0.34800 0.35182 0.35248 Eigenvalues --- 0.35406 0.35412 0.35478 0.35483 0.35559 Eigenvalues --- 0.35635 0.35679 0.35893 0.36026 0.36768 Eigenvalues --- 0.38305 0.41293 0.41848 0.42469 0.42878 Eigenvalues --- 0.43589 0.43856 0.45485 0.46216 0.46409 Eigenvalues --- 0.46827 0.47453 0.47600 0.47709 0.47852 Eigenvalues --- 0.48423 0.48911 0.50024 0.51895 0.52592 Eigenvalues --- 0.53662 0.55421 0.57016 0.61448 0.63399 Eigenvalues --- 0.64715 0.83559 1.29533 Eigenvalue 1 is 2.14D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50695 -0.50620 -0.47358 -0.47284 -0.06288 D86 D102 D14 D15 D4 1 -0.06231 -0.06214 0.05293 0.05262 0.05158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.98532362D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.58129 -1.55822 1.24715 -1.27022 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02165850 RMS(Int)= 0.00022501 Iteration 2 RMS(Cart)= 0.00037706 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30104 0.00005 -0.00044 0.00017 -0.00027 3.30076 R2 3.23242 -0.00001 -0.00004 -0.00004 -0.00009 3.23233 R3 2.55167 0.00001 -0.00010 0.00003 -0.00007 2.55160 R4 2.53107 -0.00005 0.00011 -0.00005 0.00006 2.53113 R5 2.65415 -0.00003 0.00013 -0.00006 0.00007 2.65422 R6 1.84553 -0.00003 0.00007 -0.00004 0.00003 1.84556 R7 2.55038 -0.00004 0.00011 -0.00004 0.00007 2.55045 R8 2.73672 -0.00004 0.00004 -0.00004 -0.00000 2.73672 R9 2.53366 0.00004 -0.00008 0.00004 -0.00004 2.53362 R10 2.45366 0.00002 0.00003 0.00001 0.00004 2.45370 R11 2.60118 0.00003 0.00001 0.00006 0.00007 2.60125 R12 2.49966 0.00000 0.00004 -0.00001 0.00003 2.49969 R13 2.50130 -0.00001 0.00001 0.00000 0.00001 2.50132 R14 2.55591 0.00004 -0.00012 0.00006 -0.00006 2.55585 R15 2.19709 0.00005 -0.00003 0.00003 0.00000 2.19709 R16 2.94764 0.00003 -0.00016 0.00007 -0.00009 2.94755 R17 2.92108 0.00000 0.00000 0.00002 0.00002 2.92110 R18 2.89784 -0.00001 0.00015 -0.00002 0.00013 2.89797 R19 2.89056 -0.00001 0.00007 -0.00001 0.00006 2.89062 R20 2.84345 0.00000 0.00006 -0.00001 0.00004 2.84349 R21 2.06799 -0.00001 -0.00001 -0.00002 -0.00003 2.06797 R22 2.06560 -0.00000 -0.00000 -0.00001 -0.00001 2.06559 R23 2.05975 -0.00001 0.00002 -0.00003 -0.00000 2.05974 R24 2.63659 -0.00002 0.00016 -0.00004 0.00012 2.63671 R25 2.63846 0.00003 -0.00013 0.00007 -0.00007 2.63839 R26 2.06170 0.00001 -0.00002 0.00002 0.00000 2.06170 R27 2.06549 -0.00001 0.00002 -0.00002 0.00000 2.06549 R28 2.06552 -0.00000 -0.00001 -0.00000 -0.00001 2.06551 R29 2.61660 -0.00002 -0.00003 -0.00001 -0.00004 2.61656 R30 2.62900 -0.00002 0.00010 -0.00004 0.00006 2.62906 R31 2.04877 -0.00000 0.00001 -0.00000 0.00000 2.04878 R32 2.59456 -0.00002 0.00011 -0.00004 0.00006 2.59462 R33 2.77723 -0.00002 0.00021 -0.00005 0.00016 2.77739 R34 2.62010 0.00002 0.00003 0.00001 0.00004 2.62014 R35 2.04740 0.00000 0.00001 0.00000 0.00001 2.04741 R36 2.61846 0.00002 -0.00011 0.00004 -0.00007 2.61839 R37 2.04868 0.00000 -0.00001 0.00001 0.00000 2.04868 R38 2.04320 -0.00001 0.00001 -0.00001 -0.00000 2.04320 R39 2.04209 0.00001 -0.00011 0.00002 -0.00009 2.04200 R40 2.65115 -0.00001 0.00013 -0.00002 0.00011 2.65126 R41 2.65010 0.00001 0.00006 0.00002 0.00009 2.65018 R42 2.04369 -0.00000 0.00001 -0.00000 0.00000 2.04369 R43 2.61605 0.00003 -0.00011 0.00004 -0.00007 2.61598 R44 2.05019 -0.00001 0.00002 -0.00002 0.00001 2.05020 R45 2.61785 -0.00001 -0.00000 -0.00002 -0.00002 2.61783 R46 2.04865 -0.00001 -0.00007 -0.00002 -0.00009 2.04857 R47 2.65016 0.00000 0.00004 0.00001 0.00005 2.65021 R48 2.04981 -0.00000 0.00001 -0.00001 0.00000 2.04981 R49 2.64785 0.00002 -0.00009 0.00004 -0.00005 2.64780 R50 2.05008 -0.00001 0.00002 -0.00001 0.00001 2.05009 R51 2.69915 -0.00002 -0.00002 -0.00004 -0.00005 2.69909 A1 1.56382 -0.00001 0.00006 -0.00002 0.00003 1.56385 A2 1.86926 -0.00001 -0.00007 0.00002 -0.00005 1.86921 A3 2.09763 0.00001 -0.00007 0.00004 -0.00003 2.09759 A4 1.91095 0.00001 0.00000 0.00001 0.00001 1.91097 A5 2.27394 -0.00002 0.00006 -0.00005 0.00001 2.27395 A6 1.95566 -0.00002 0.00008 -0.00005 0.00002 1.95568 A7 1.79359 -0.00002 -0.00004 -0.00001 -0.00005 1.79354 A8 1.79158 -0.00003 0.00005 -0.00005 0.00000 1.79158 A9 1.87369 0.00001 -0.00009 0.00006 -0.00004 1.87366 A10 1.90505 -0.00001 0.00000 0.00003 0.00003 1.90509 A11 1.93156 -0.00000 -0.00002 0.00000 -0.00002 1.93154 A12 1.91966 -0.00001 0.00015 -0.00015 -0.00000 1.91965 A13 1.90872 -0.00001 0.00014 -0.00001 0.00013 1.90885 A14 1.92452 0.00002 -0.00017 0.00007 -0.00010 1.92442 A15 1.94164 0.00003 -0.00010 0.00012 0.00002 1.94166 A16 1.96986 -0.00000 0.00026 -0.00006 0.00020 1.97006 A17 1.85551 -0.00002 0.00010 -0.00013 -0.00003 1.85548 A18 1.92052 -0.00002 0.00022 -0.00009 0.00013 1.92065 A19 1.90020 0.00000 -0.00014 0.00007 -0.00007 1.90014 A20 1.87254 0.00002 -0.00038 0.00010 -0.00028 1.87226 A21 1.94449 -0.00003 0.00013 -0.00002 0.00011 1.94459 A22 1.89314 0.00002 -0.00002 -0.00000 -0.00002 1.89312 A23 1.87752 0.00001 -0.00008 0.00003 -0.00006 1.87747 A24 1.89649 -0.00001 0.00010 -0.00005 0.00005 1.89654 A25 1.94558 0.00002 -0.00013 0.00005 -0.00008 1.94549 A26 1.90568 -0.00000 0.00000 -0.00000 0.00000 1.90568 A27 2.14671 0.00003 -0.00019 0.00009 -0.00010 2.14661 A28 2.10651 -0.00001 0.00009 -0.00004 0.00005 2.10656 A29 2.02996 -0.00001 0.00010 -0.00005 0.00005 2.03000 A30 1.92529 0.00001 0.00001 0.00004 0.00005 1.92535 A31 1.93058 0.00000 -0.00015 0.00004 -0.00011 1.93047 A32 1.92011 -0.00001 0.00007 -0.00005 0.00002 1.92013 A33 1.89950 -0.00000 -0.00004 0.00000 -0.00004 1.89946 A34 1.89646 0.00000 0.00010 -0.00002 0.00007 1.89653 A35 1.89114 0.00000 0.00003 -0.00001 0.00001 1.89115 A36 1.98259 -0.00000 0.00003 -0.00000 0.00003 1.98262 A37 2.10873 0.00003 -0.00040 0.00004 -0.00037 2.10836 A38 2.19157 -0.00003 0.00038 -0.00004 0.00035 2.19192 A39 2.08251 -0.00001 0.00006 -0.00002 0.00005 2.08256 A40 2.04284 -0.00001 0.00005 -0.00004 0.00002 2.04285 A41 2.15784 0.00002 -0.00012 0.00005 -0.00007 2.15778 A42 2.13396 0.00001 -0.00002 0.00002 -0.00000 2.13395 A43 2.05652 0.00000 -0.00007 0.00003 -0.00004 2.05648 A44 2.09268 -0.00001 0.00008 -0.00004 0.00004 2.09273 A45 2.00047 0.00002 -0.00020 0.00005 -0.00015 2.00032 A46 2.07716 0.00005 -0.00003 0.00016 0.00012 2.07728 A47 2.20556 -0.00007 0.00023 -0.00021 0.00002 2.20558 A48 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 A49 2.11040 0.00001 -0.00003 0.00004 0.00000 2.11040 A50 2.12418 -0.00001 0.00003 -0.00004 -0.00000 2.12418 A51 2.06647 0.00000 -0.00006 0.00002 -0.00004 2.06643 A52 2.12151 0.00000 0.00000 0.00000 0.00001 2.12152 A53 2.09520 -0.00000 0.00006 -0.00002 0.00003 2.09524 A54 1.92678 0.00001 -0.00001 0.00001 -0.00000 1.92678 A55 2.14408 -0.00002 0.00021 -0.00011 0.00010 2.14418 A56 2.21230 0.00001 -0.00020 0.00010 -0.00010 2.21220 A57 1.92221 0.00001 0.00003 0.00003 0.00006 1.92227 A58 2.10633 0.00000 -0.00044 0.00002 -0.00043 2.10591 A59 2.25464 -0.00001 0.00041 -0.00005 0.00036 2.25500 A60 2.06890 0.00001 -0.00010 0.00003 -0.00007 2.06884 A61 2.08475 0.00001 0.00000 0.00000 0.00001 2.08475 A62 2.12953 -0.00001 0.00010 -0.00004 0.00006 2.12960 A63 2.12543 -0.00007 0.00037 -0.00022 0.00015 2.12558 A64 2.08526 0.00005 -0.00007 0.00016 0.00009 2.08535 A65 2.07249 0.00002 -0.00030 0.00006 -0.00024 2.07226 A66 2.00183 0.00003 0.00000 0.00003 0.00003 2.00187 A67 2.12303 -0.00002 -0.00003 -0.00002 -0.00006 2.12298 A68 2.15831 -0.00001 0.00003 -0.00001 0.00002 2.15833 A69 2.10953 -0.00000 0.00009 -0.00001 0.00008 2.10960 A70 2.10223 -0.00003 0.00060 -0.00013 0.00047 2.10269 A71 2.07143 0.00003 -0.00068 0.00014 -0.00054 2.07089 A72 2.11041 -0.00001 0.00017 -0.00002 0.00015 2.11056 A73 2.07355 0.00001 -0.00003 0.00005 0.00002 2.07357 A74 2.09922 -0.00000 -0.00014 -0.00002 -0.00017 2.09906 A75 2.09111 -0.00002 0.00017 -0.00006 0.00010 2.09121 A76 2.09874 0.00001 -0.00014 0.00002 -0.00012 2.09862 A77 2.09334 0.00001 -0.00002 0.00004 0.00002 2.09336 A78 2.09019 -0.00001 0.00009 -0.00005 0.00004 2.09022 A79 2.09998 0.00001 -0.00017 0.00003 -0.00014 2.09984 A80 2.09302 0.00000 0.00009 0.00002 0.00011 2.09313 A81 2.09265 0.00002 -0.00022 0.00008 -0.00013 2.09252 A82 2.09468 -0.00002 0.00013 -0.00005 0.00007 2.09475 A83 2.09585 -0.00000 0.00009 -0.00003 0.00006 2.09591 A84 3.14132 0.00002 -0.00006 0.00013 0.00007 3.14138 A85 3.14144 0.00000 0.00013 0.00004 0.00016 3.14160 D1 0.00687 0.00000 0.00006 0.00013 0.00020 0.00707 D2 3.12381 0.00000 0.00059 0.00004 0.00062 3.12443 D3 -0.00385 -0.00000 0.00051 -0.00018 0.00033 -0.00352 D4 3.13899 0.00000 0.00421 -0.00005 0.00415 -3.14004 D5 -2.80975 -0.00000 0.00007 0.00012 0.00020 -2.80955 D6 -0.72956 -0.00002 0.00020 -0.00001 0.00019 -0.72937 D7 1.39153 0.00000 -0.00003 0.00010 0.00007 1.39161 D8 3.10601 0.00000 0.00008 -0.00032 -0.00024 3.10577 D9 -0.00027 0.00001 0.00038 -0.00039 -0.00001 -0.00028 D10 -0.98457 0.00001 0.00015 -0.00034 -0.00019 -0.98476 D11 1.10212 -0.00001 0.00034 -0.00042 -0.00008 1.10204 D12 -3.12183 0.00000 0.00029 -0.00041 -0.00012 -3.12194 D13 2.11338 0.00000 -0.00022 -0.00026 -0.00048 2.11290 D14 -2.08312 -0.00002 -0.00003 -0.00033 -0.00036 -2.08348 D15 -0.02388 -0.00001 -0.00008 -0.00032 -0.00040 -0.02428 D16 -0.00487 -0.00001 -0.00027 0.00026 -0.00001 -0.00487 D17 -3.13933 -0.00001 0.00007 0.00011 0.00018 -3.13915 D18 -3.10644 -0.00000 0.00007 0.00018 0.00025 -3.10619 D19 0.04228 0.00000 0.00041 0.00003 0.00044 0.04272 D20 -0.00783 0.00000 -0.00062 -0.00005 -0.00067 -0.00849 D21 -3.12339 -0.00000 -0.00116 0.00006 -0.00111 -3.12450 D22 0.00484 -0.00000 0.00105 -0.00010 0.00095 0.00579 D23 -3.13652 -0.00000 -0.00117 -0.00009 -0.00126 -3.13779 D24 0.00538 -0.00001 -0.00038 0.00040 0.00002 0.00540 D25 -3.14109 -0.00000 -0.00006 0.00005 -0.00001 -3.14111 D26 0.00756 0.00001 0.00003 -0.00001 0.00002 0.00758 D27 -3.14151 -0.00000 -0.00032 0.00015 -0.00017 3.14150 D28 -0.00820 0.00000 0.00022 -0.00025 -0.00003 -0.00823 D29 3.13839 -0.00000 -0.00010 0.00011 0.00001 3.13840 D30 -0.92302 0.00000 0.00083 0.00007 0.00091 -0.92212 D31 1.24572 -0.00001 0.00125 0.00001 0.00125 1.24697 D32 -2.98927 -0.00001 0.00099 0.00001 0.00100 -2.98828 D33 -2.99381 0.00001 0.00081 0.00009 0.00089 -2.99292 D34 -0.82508 -0.00000 0.00122 0.00002 0.00124 -0.82384 D35 1.22312 0.00001 0.00096 0.00002 0.00098 1.22410 D36 1.17347 0.00000 0.00083 0.00010 0.00094 1.17440 D37 -2.94098 -0.00001 0.00124 0.00004 0.00128 -2.93970 D38 -0.89278 -0.00001 0.00099 0.00004 0.00103 -0.89176 D39 1.16580 0.00000 -0.00016 0.00009 -0.00006 1.16574 D40 -0.91890 0.00000 -0.00028 0.00014 -0.00013 -0.91903 D41 -3.01980 -0.00000 -0.00026 0.00015 -0.00012 -3.01991 D42 -3.06597 0.00000 -0.00018 0.00009 -0.00009 -3.06606 D43 1.13252 0.00001 -0.00031 0.00014 -0.00016 1.13235 D44 -0.96838 0.00000 -0.00029 0.00015 -0.00015 -0.96853 D45 -0.95955 -0.00000 -0.00002 0.00003 0.00001 -0.95954 D46 -3.04425 0.00000 -0.00014 0.00007 -0.00007 -3.04432 D47 1.13803 -0.00000 -0.00013 0.00008 -0.00005 1.13798 D48 -3.09591 0.00000 -0.00012 0.00007 -0.00006 -3.09597 D49 0.04939 0.00001 -0.00061 0.00016 -0.00045 0.04893 D50 1.12662 -0.00001 -0.00008 0.00001 -0.00008 1.12654 D51 -2.01127 -0.00000 -0.00057 0.00010 -0.00047 -2.01174 D52 -0.98633 0.00000 -0.00025 0.00016 -0.00009 -0.98643 D53 2.15896 0.00000 -0.00074 0.00025 -0.00049 2.15847 D54 1.12693 0.00000 0.00099 -0.00007 0.00093 1.12785 D55 -0.97557 -0.00000 0.00114 -0.00012 0.00102 -0.97455 D56 -3.06429 0.00000 0.00116 -0.00010 0.00106 -3.06323 D57 -1.06945 0.00001 0.00057 -0.00001 0.00055 -1.06889 D58 3.11124 0.00000 0.00071 -0.00007 0.00064 3.11188 D59 1.02252 0.00001 0.00074 -0.00005 0.00069 1.02321 D60 -3.11711 -0.00000 0.00098 -0.00012 0.00086 -3.11625 D61 1.06358 -0.00001 0.00113 -0.00018 0.00095 1.06453 D62 -1.02514 -0.00000 0.00115 -0.00015 0.00099 -1.02414 D63 1.92323 -0.00002 0.00123 -0.00057 0.00065 1.92388 D64 -1.24614 -0.00001 0.00181 -0.00068 0.00113 -1.24501 D65 -2.17968 -0.00000 0.00146 -0.00053 0.00093 -2.17875 D66 0.93414 -0.00000 0.00204 -0.00064 0.00140 0.93554 D67 -0.11490 -0.00000 0.00119 -0.00044 0.00076 -0.11414 D68 2.99892 0.00000 0.00178 -0.00055 0.00123 3.00015 D69 -0.00201 0.00000 -0.00049 0.00013 -0.00036 -0.00237 D70 3.14046 0.00000 -0.00054 0.00014 -0.00040 3.14006 D71 3.13603 -0.00000 -0.00002 0.00004 0.00002 3.13605 D72 -0.00469 0.00000 -0.00007 0.00005 -0.00002 -0.00471 D73 -3.14126 -0.00000 0.00047 -0.00010 0.00037 -3.14089 D74 0.00866 -0.00000 0.00046 -0.00011 0.00035 0.00900 D75 0.00380 0.00000 0.00002 -0.00001 0.00000 0.00380 D76 -3.12947 0.00000 0.00000 -0.00003 -0.00002 -3.12949 D77 -3.13861 0.00000 -0.00001 -0.00003 -0.00004 -3.13865 D78 0.00296 0.00000 -0.00005 0.00000 -0.00004 0.00292 D79 0.00212 -0.00000 0.00004 -0.00003 0.00000 0.00213 D80 -3.13949 -0.00000 -0.00000 -0.00000 -0.00001 -3.13949 D81 -0.00047 -0.00000 0.00007 -0.00003 0.00003 -0.00044 D82 -3.14084 0.00000 -0.00003 0.00002 -0.00001 -3.14085 D83 3.13263 -0.00000 0.00008 -0.00002 0.00006 3.13268 D84 -0.00774 0.00000 -0.00001 0.00003 0.00002 -0.00773 D85 0.00041 0.00000 -0.00098 0.00020 -0.00078 -0.00038 D86 3.14062 -0.00000 -0.00508 0.00005 -0.00503 3.13559 D87 -3.14143 0.00000 0.00143 0.00019 0.00162 -3.13981 D88 -0.00122 0.00000 -0.00267 0.00004 -0.00263 -0.00385 D89 -3.10359 -0.00000 -0.03788 0.00001 -0.03787 -3.14146 D90 0.03854 -0.00000 -0.03772 -0.00010 -0.03782 0.00072 D91 0.03826 -0.00000 -0.04039 0.00002 -0.04037 -0.00211 D92 -3.10280 -0.00001 -0.04023 -0.00009 -0.04032 3.14007 D93 -3.14146 -0.00000 0.00005 -0.00002 0.00003 -3.14143 D94 0.00155 0.00000 0.00005 -0.00002 0.00004 0.00159 D95 0.00015 -0.00000 0.00008 -0.00005 0.00004 0.00019 D96 -3.14003 -0.00000 0.00009 -0.00005 0.00004 -3.13998 D97 3.14068 0.00000 -0.00010 0.00005 -0.00004 3.14064 D98 -0.00234 0.00000 -0.00010 0.00005 -0.00005 -0.00239 D99 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00212 D100 3.13805 -0.00000 -0.00001 -0.00000 -0.00001 3.13804 D101 -3.13990 -0.00000 -0.00208 -0.00010 -0.00218 3.14111 D102 0.00452 -0.00001 -0.00497 -0.00017 -0.00514 -0.00061 D103 0.00116 -0.00000 -0.00224 0.00001 -0.00223 -0.00107 D104 -3.13760 -0.00000 -0.00512 -0.00006 -0.00518 3.14040 D105 3.14026 0.00000 0.00171 0.00012 0.00183 -3.14109 D106 -0.00006 0.00000 0.00124 0.00009 0.00133 0.00127 D107 -0.00081 0.00000 0.00186 0.00002 0.00188 0.00107 D108 -3.14113 -0.00000 0.00139 -0.00002 0.00137 -3.13975 D109 -0.00070 -0.00000 0.00110 -0.00004 0.00106 0.00036 D110 -3.14099 -0.00000 -0.00033 -0.00002 -0.00035 -3.14133 D111 3.13811 0.00000 0.00394 0.00003 0.00396 -3.14111 D112 -0.00218 0.00000 0.00251 0.00005 0.00256 0.00038 D113 0.00001 -0.00000 -0.00035 -0.00001 -0.00036 -0.00035 D114 -3.14097 -0.00000 -0.00081 -0.00004 -0.00085 3.14137 D115 3.14031 0.00000 0.00012 0.00003 0.00015 3.14046 D116 -0.00067 -0.00000 -0.00033 -0.00000 -0.00034 -0.00101 D117 -0.00012 0.00000 0.00045 0.00005 0.00050 0.00038 D118 -3.14141 0.00000 -0.00028 0.00008 -0.00021 3.14157 D119 3.14017 0.00000 0.00187 0.00003 0.00190 -3.14112 D120 -0.00112 0.00000 0.00114 0.00005 0.00119 0.00008 D121 0.00046 -0.00000 -0.00082 -0.00002 -0.00084 -0.00038 D122 -3.14144 -0.00000 -0.00009 -0.00005 -0.00014 -3.14158 D123 3.14144 0.00000 -0.00037 0.00001 -0.00036 3.14108 D124 -0.00046 -0.00000 0.00036 -0.00002 0.00034 -0.00011 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.145685 0.000006 NO RMS Displacement 0.021698 0.000004 NO Predicted change in Energy=-3.610583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750112 -1.719594 2.554433 2 9 0 -3.561589 -1.137710 1.728635 3 9 0 -7.003210 -1.083418 -1.435456 4 8 0 -0.865878 0.293088 -1.253957 5 7 0 -2.129481 2.030245 0.741601 6 7 0 1.549675 -1.021091 0.225201 7 7 0 -1.827251 2.738245 -0.366966 8 7 0 -3.504333 3.731991 0.761724 9 7 0 8.656026 0.924947 -1.671955 10 6 0 -1.554615 -0.209757 -0.137909 11 6 0 -0.885219 -1.563996 0.250492 12 6 0 -1.430216 0.795259 1.029956 13 6 0 -3.030838 -0.450684 -0.476246 14 6 0 -0.804351 -2.507151 -0.951069 15 6 0 0.478801 -1.388372 0.861033 16 6 0 -3.961983 -0.898282 0.461542 17 6 0 -3.511168 -0.229702 -1.768439 18 6 0 2.649607 -0.970913 1.051303 19 6 0 -5.297778 -1.118457 0.171109 20 6 0 -4.843547 -0.436837 -2.111088 21 6 0 -3.130681 2.633351 1.398432 22 6 0 2.401247 -1.319512 2.355898 23 6 0 -5.715593 -0.878179 -1.128940 24 6 0 3.945947 -0.566992 0.488755 25 6 0 -2.681754 3.746471 -0.311773 26 6 0 5.104044 -0.496143 1.277531 27 6 0 4.036324 -0.241234 -0.872304 28 6 0 6.315624 -0.113844 0.727748 29 6 0 5.243098 0.142687 -1.433863 30 6 0 6.392322 0.208443 -0.634994 31 6 0 7.640162 0.603446 -1.206751 32 1 0 -1.526701 -2.016383 1.012978 33 1 0 -0.372430 1.023990 1.183433 34 1 0 -1.846318 0.389053 1.951849 35 1 0 -0.148518 -2.089907 -1.716627 36 1 0 -1.795650 -2.665075 -1.383575 37 1 0 -0.406250 -3.476332 -0.639785 38 1 0 -1.065569 1.247526 -1.308519 39 1 0 -2.805983 0.107479 -2.519730 40 1 0 -5.983739 -1.464929 0.934828 41 1 0 -5.204007 -0.262187 -3.118498 42 1 0 -3.542910 2.248334 2.320849 43 1 0 3.084067 -1.366762 3.192066 44 1 0 -2.702377 4.514902 -1.072481 45 1 0 5.066180 -0.740863 2.333809 46 1 0 3.141884 -0.293892 -1.482534 47 1 0 7.204729 -0.062775 1.347014 48 1 0 5.301686 0.392330 -2.487983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428465 0.000000 3 F 8.742880 4.675380 0.000000 4 O 4.600669 4.267305 6.292421 0.000000 5 N 5.063567 3.614016 6.179621 2.932006 0.000000 6 N 2.559791 5.329065 8.712837 3.122479 4.807652 7 N 5.920279 4.735240 6.522065 2.773045 1.349640 8 N 7.143801 4.965097 6.344912 4.780216 2.187821 9 N 9.346627 12.848685 15.789274 9.551997 11.107390 10 C 3.852282 2.893618 5.668695 1.404555 2.474190 11 C 2.829605 3.087002 6.364212 2.390084 3.835094 12 C 3.660921 2.960958 6.376986 2.405601 1.448210 13 C 5.009065 2.369642 4.135237 2.417660 2.906992 14 C 3.914734 4.081488 6.378676 2.817244 5.020863 15 C 1.746689 4.140086 7.832455 3.018055 4.301668 16 C 5.220976 1.350247 3.589142 3.734725 3.465944 17 C 6.250240 3.613384 3.610273 2.745097 3.649208 18 C 2.535351 6.250244 9.968626 4.389824 5.651774 19 C 6.528291 2.332512 2.343241 4.864670 4.503098 20 C 7.396051 4.108298 2.353443 4.133922 4.646556 21 C 5.945168 3.809937 6.069743 4.200158 1.340733 22 C 1.710476 5.998493 10.142678 5.128902 5.861256 23 C 7.488696 3.587872 1.339415 4.990714 4.981772 24 C 3.976038 7.630604 11.128941 5.189455 6.612140 25 C 7.061919 5.365874 6.577650 4.013847 2.088069 26 C 4.699366 8.701052 12.421385 6.532327 7.680739 27 C 4.972652 8.080646 11.085925 4.945983 6.766200 28 C 6.073725 9.980452 13.528152 7.461014 8.713043 29 C 6.289795 9.442633 12.307534 6.113475 7.915203 30 C 6.761975 10.318877 13.481467 7.285036 8.822421 31 C 8.186318 11.710138 14.741986 8.511831 10.063685 32 H 2.765510 2.329163 6.071030 3.302929 4.100267 33 H 3.266036 3.891135 7.434178 2.592022 2.072437 34 H 3.398668 2.307160 6.343150 3.353754 2.058736 35 H 4.380254 4.942222 6.933894 2.531271 5.190641 36 H 4.783592 3.890661 5.442703 3.103547 5.164673 37 H 3.824439 4.586364 7.062508 3.846686 5.932971 38 H 5.198355 4.598235 6.380047 0.976629 2.438760 39 H 6.459965 4.491107 4.495620 2.323928 3.845902 40 H 6.930565 2.569827 2.608279 5.837286 5.206619 41 H 8.352109 5.192185 2.596957 4.754388 5.441353 42 H 5.850560 3.437494 6.097875 4.875318 2.130579 43 H 2.445079 6.808733 11.101686 6.174488 6.687714 44 H 7.996445 6.366830 7.068955 4.607535 3.129317 45 H 4.431143 8.658066 12.648908 7.009310 7.873481 46 H 4.904111 7.480654 10.175879 4.056963 6.175409 47 H 6.772369 10.826575 14.513766 8.486836 9.585131 48 H 7.113579 9.933707 12.437690 6.290590 8.266513 6 7 8 9 10 6 N 0.000000 7 N 5.087917 0.000000 8 N 6.958639 2.252572 0.000000 9 N 7.608317 10.718682 12.715213 0.000000 10 C 3.229045 2.969429 4.488665 10.387399 0.000000 11 C 2.494814 4.447241 5.930311 10.046194 1.559778 12 C 3.581412 2.425742 3.605316 10.442674 1.545781 13 C 4.668886 3.410253 4.387657 11.828139 1.533542 14 C 3.022155 5.376028 7.010739 10.089485 2.549931 15 C 1.298441 4.884140 6.487938 8.867609 2.553781 16 C 5.518090 4.297422 4.662508 12.926335 2.574652 17 C 5.496638 3.688957 4.700721 12.222240 2.546984 18 C 1.376521 5.984279 7.750622 6.862033 4.434982 19 C 6.848359 5.216151 5.205009 14.222554 3.864259 20 C 6.831756 4.713931 5.236952 13.575189 3.842144 21 C 6.052863 2.196944 1.323640 12.299284 3.595496 22 C 2.313892 6.462165 7.933155 7.770680 4.806191 23 C 7.391769 5.364544 5.451417 14.494467 4.329281 24 C 2.453118 6.707210 8.605954 5.392531 5.547658 25 C 6.397107 1.322778 1.352495 11.762498 4.117330 26 C 3.743863 7.823585 9.604548 4.830687 6.813459 27 C 2.827741 6.596527 8.678599 4.831260 5.639054 28 C 4.877491 8.697081 10.546239 3.509294 7.918284 29 C 4.212866 7.606906 9.706763 3.509516 6.929113 30 C 5.069805 8.604250 10.597641 2.590950 7.973443 31 C 6.464026 9.741381 11.741484 1.162652 9.292343 32 H 3.327956 4.959945 6.084239 10.933811 2.142246 33 H 2.965645 2.731101 4.161722 9.469745 2.160008 34 H 4.062338 3.300905 3.916714 11.122876 2.193342 35 H 2.792297 5.286849 7.162277 9.306521 2.829209 36 H 4.059808 5.498214 6.960198 11.054816 2.763760 37 H 3.256079 6.380802 7.970086 10.127264 3.498733 38 H 3.786611 1.920657 4.050437 9.733733 1.932141 39 H 5.270681 3.537405 4.938898 11.522354 2.709176 40 H 7.579769 6.052911 5.760677 15.060862 4.726877 41 H 7.574199 5.289235 5.822240 13.985790 4.712189 42 H 6.404319 3.226120 2.152579 12.903793 4.005124 43 H 3.357996 7.323854 8.678184 7.743214 5.826214 44 H 7.100081 2.102405 2.149510 11.927299 4.951080 45 H 4.109812 8.180327 9.794466 5.630991 7.087057 46 H 2.445467 5.927111 8.088055 5.650417 4.885918 47 H 5.844353 9.610416 11.376591 3.492282 8.885533 48 H 4.841148 7.798960 9.962927 3.493019 7.272842 11 12 13 14 15 11 C 0.000000 12 C 2.543751 0.000000 13 C 2.524142 2.526461 0.000000 14 C 1.529650 3.901548 3.067859 0.000000 15 C 1.504710 2.905362 3.871064 2.486334 0.000000 16 C 3.155027 3.098551 1.395286 3.815046 4.485571 17 C 3.570998 3.634820 1.396177 3.630665 4.916959 18 C 3.672607 4.445760 5.905209 4.277773 2.218755 19 C 4.435706 4.399769 2.450308 4.835147 5.823892 20 C 4.745093 4.799484 2.441068 4.684757 6.169790 21 C 4.896691 2.530995 3.610493 6.112015 5.430600 22 C 3.910673 4.572799 6.187362 4.756298 2.436219 23 C 5.070078 5.081898 2.795832 5.177402 6.526163 24 C 4.938720 5.572411 7.044167 5.329413 3.582508 25 C 5.634246 3.475088 4.214857 6.560574 6.142572 26 C 6.169797 6.665251 8.321905 6.627212 4.728892 27 C 5.218425 5.880134 7.081349 5.345345 4.120238 28 C 7.360901 7.804861 9.429709 7.696778 5.975843 29 C 6.580736 7.143485 8.350277 6.620148 5.505381 30 C 7.542429 8.019260 9.447518 7.698471 6.305367 31 C 8.916472 9.344058 10.747793 9.002831 7.715450 32 H 1.094321 2.813348 2.632799 2.149447 2.107017 33 H 2.798392 1.093063 3.463572 4.148687 2.578377 34 H 2.762738 1.089968 2.829115 4.230913 3.123347 35 H 2.165379 4.184573 3.540249 1.091003 2.744086 36 H 2.170584 4.234689 2.693040 1.093012 3.441128 37 H 2.163108 4.699259 4.008710 1.093021 2.719438 38 H 3.219890 2.409560 2.727430 3.780688 3.746998 39 H 3.762618 3.868598 2.130242 3.647400 4.945396 40 H 5.145196 5.084493 3.426288 5.609715 6.463415 41 H 5.629985 5.706958 3.426324 5.393940 7.028461 42 H 5.087588 2.870767 3.920543 6.389037 5.615234 43 H 4.944390 5.452322 7.189422 5.795330 3.495940 44 H 6.481151 4.458070 5.012028 7.275059 6.979041 45 H 6.359002 6.801681 8.575681 6.955093 4.861315 46 H 4.564439 5.329443 6.256172 4.555627 3.712439 47 H 8.300800 8.683261 10.403921 8.683404 6.872517 48 H 7.043029 7.606363 8.613287 6.932011 6.135718 16 17 18 19 20 16 C 0.000000 17 C 2.371297 0.000000 18 C 6.638239 6.815826 0.000000 19 C 1.384622 2.782752 7.997340 0.000000 20 C 2.758353 1.391239 8.150663 2.424738 0.000000 21 C 3.747167 4.286130 6.820773 4.503188 4.967564 22 C 6.652572 7.290712 1.373016 8.005543 8.556875 23 C 2.367528 2.385157 8.645151 1.386518 1.385591 24 C 7.914914 7.798542 1.469732 9.265607 9.166860 25 C 4.879625 4.315061 7.248110 5.544753 5.040927 26 C 9.111554 9.141707 2.510149 10.478996 10.509083 27 C 8.135342 7.600515 2.481064 9.433117 8.967996 28 C 10.310937 10.139537 3.778749 11.670056 11.519132 29 C 9.455670 8.768567 3.760631 10.736689 10.125950 30 C 10.470859 9.977764 4.271112 11.792749 11.350770 31 C 11.817282 11.196507 5.699390 13.124547 12.559577 32 H 2.735842 3.855725 4.305348 3.966867 4.822470 33 H 4.135354 4.487423 3.623507 5.465706 5.742714 34 H 2.890378 4.122514 4.782659 4.166078 5.115949 35 H 4.550484 3.843236 4.091831 5.569752 4.993148 36 H 3.349480 3.003692 5.344073 4.132067 3.844996 37 H 4.527969 4.631952 4.298274 5.490371 5.576098 38 H 4.015822 2.893904 4.928769 5.069395 4.213586 39 H 3.351996 1.084166 6.608984 3.866856 2.148239 40 H 2.152344 3.866141 8.648253 1.083445 3.410955 41 H 3.842386 2.165507 8.920134 3.400516 1.084117 42 H 3.678837 4.781625 7.093840 4.363053 5.342646 43 H 7.571134 8.330465 2.219982 8.913090 9.583072 44 H 5.765623 4.863103 7.952884 6.325928 5.493909 45 H 9.221599 9.521586 2.745463 10.593936 10.865183 46 H 7.389834 6.659502 2.668524 8.639580 8.011405 47 H 11.232880 11.160840 4.654170 12.601980 12.540308 48 H 9.807189 8.864032 4.628012 11.031858 10.186036 21 22 23 24 25 21 C 0.000000 22 C 6.866156 0.000000 23 C 5.039863 8.844318 0.000000 24 C 7.819743 2.537441 9.800977 0.000000 25 C 2.089347 7.656210 5.591004 7.948158 0.000000 26 C 8.810167 3.024223 11.090609 1.402988 9.008013 27 C 8.048941 3.775904 9.776065 1.402415 7.832532 28 C 9.860506 4.407591 12.197610 2.424424 9.845580 29 C 9.183979 4.957462 11.010361 2.425429 8.777791 30 C 10.035068 5.216202 12.166608 2.801582 9.744792 31 C 11.265813 6.620911 13.437911 4.229880 10.826889 32 H 4.933696 4.209256 4.840469 5.685545 6.024914 33 H 3.200659 3.815751 6.124925 4.654264 3.870468 34 H 2.644378 4.596113 5.105726 6.050206 4.134513 35 H 6.395784 4.866237 5.727651 4.893631 6.515689 36 H 6.131492 5.779977 4.315530 6.393239 6.560630 37 H 6.993217 4.637674 5.931172 5.355323 7.579868 38 H 3.675973 5.660075 5.116013 5.624763 3.138515 39 H 4.673056 7.274840 3.372187 7.422564 4.258259 40 H 5.015054 8.505797 2.162249 9.980178 6.294109 41 H 5.751998 9.430103 2.144646 9.840064 5.505344 42 H 1.081214 6.932803 5.137770 8.207655 3.149079 43 H 7.605335 1.080581 9.815490 2.947942 8.465621 44 H 3.135138 8.475916 6.178024 8.512539 1.081475 45 H 8.913404 2.727121 11.325022 2.165496 9.336259 46 H 7.497585 4.041534 8.883767 2.146411 7.184008 47 H 10.681406 5.066623 13.180666 3.407418 10.724014 48 H 9.551503 5.899672 11.173256 3.408709 8.928688 26 27 28 29 30 26 C 0.000000 27 C 2.413875 0.000000 28 C 1.384319 2.787760 0.000000 29 C 2.789103 1.385296 2.426661 0.000000 30 C 2.411193 2.410239 1.402433 1.401154 0.000000 31 C 3.716536 3.716582 2.451773 2.451488 1.428298 32 H 6.807930 6.136179 8.074843 7.515237 8.389076 33 H 5.684314 5.026326 6.799440 6.257881 7.052210 34 H 7.038878 6.555805 8.268532 7.860252 8.637104 35 H 6.252557 4.652244 7.187832 5.842426 7.016761 36 H 7.706590 6.336270 8.761235 7.578259 8.709786 37 H 6.551410 5.500581 7.639376 6.755959 7.732928 38 H 6.913187 5.332542 7.777000 6.405908 7.559992 39 H 8.795004 7.046473 9.684979 8.122072 9.389955 40 H 11.135302 10.254990 12.375082 11.586069 12.586954 41 H 11.208735 9.509445 12.145679 10.589803 11.868620 42 H 9.131839 8.592960 10.261996 9.783943 10.564422 43 H 2.916116 4.323507 4.252721 5.323446 5.298322 44 H 9.569396 8.250515 10.295167 9.076201 10.072266 45 H 1.084917 3.404319 2.129248 3.873927 3.387274 46 H 3.392482 1.084056 3.871743 2.146641 3.396471 47 H 2.146045 3.872468 1.084715 3.409324 2.159148 48 H 3.873956 2.147781 3.409575 1.084860 2.157978 31 32 33 34 35 31 C 0.000000 32 H 9.788875 0.000000 33 H 8.372064 3.256572 0.000000 34 H 10.000800 2.601875 1.779313 0.000000 35 H 8.256976 3.058682 4.261083 4.741885 0.000000 36 H 9.987444 2.497319 4.714264 4.522756 1.776171 37 H 9.039401 2.473558 4.855735 4.871505 1.774314 38 H 8.730117 4.031760 2.596195 3.460714 3.485110 39 H 10.540012 4.315945 4.524996 4.582059 3.540565 40 H 13.945437 4.491703 6.143559 4.646486 6.439769 41 H 13.014483 5.802489 6.595832 6.116095 5.555518 42 H 11.841060 4.895246 3.583947 2.543917 6.829600 43 H 6.632444 5.140975 4.658076 5.378636 5.921808 44 H 11.058283 6.956223 4.764900 5.186718 7.110599 45 H 4.579095 6.843802 5.832370 7.014643 6.739363 46 H 4.595190 5.566888 4.603758 6.094551 3.755957 47 H 2.674915 8.953549 7.656445 9.082479 8.219817 48 H 2.674807 8.042730 6.787774 8.414635 6.038312 36 37 38 39 40 36 H 0.000000 37 H 1.772511 0.000000 38 H 3.980841 4.816300 0.000000 39 H 3.162069 4.704957 2.407443 0.000000 40 H 4.935123 6.134618 6.048009 4.950210 0.000000 41 H 4.516717 6.284364 4.762555 2.499139 4.299305 42 H 6.396661 7.167691 4.506788 5.343924 4.654785 43 H 6.814232 5.596042 6.656519 8.336109 9.345046 44 H 7.243687 8.325818 3.662049 4.640112 7.110205 45 H 8.037800 6.802392 7.403957 9.286952 11.161636 46 H 5.478279 4.840186 4.484296 6.050951 9.512727 47 H 9.758837 8.574773 8.784451 10.732896 13.269198 48 H 7.806383 7.138831 6.531802 8.112734 11.938420 41 42 43 44 45 41 H 0.000000 42 H 6.216788 0.000000 43 H 10.475471 7.598998 0.000000 44 H 5.767575 4.166355 9.287802 0.000000 45 H 11.637591 9.113281 2.248805 9.978795 0.000000 46 H 8.504780 8.100315 4.796486 7.579448 4.297344 47 H 13.189287 11.036364 4.699410 11.178543 2.450910 48 H 10.544930 10.237016 6.346274 9.113960 4.958756 46 47 48 46 H 0.000000 47 H 4.956457 0.000000 48 H 2.479228 4.305333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758897 0.0623824 0.0596489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4236029894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000110 -0.001073 0.000383 Rot= 1.000000 -0.000738 -0.000071 0.000114 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1640 1443. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75106947 A.U. after 9 cycles NFock= 9 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 0.000032966 -0.000004518 0.000095972 2 9 0.000015906 -0.000010247 0.000026254 3 9 0.000065253 0.000010473 0.000011046 4 8 -0.000031956 0.000049040 0.000060199 5 7 0.000105123 -0.000012935 -0.000069910 6 7 -0.000038853 -0.000013765 -0.000069778 7 7 -0.000034193 -0.000041279 0.000010690 8 7 -0.000042829 0.000019627 0.000059878 9 7 0.000038287 0.000015659 -0.000025530 10 6 -0.000036284 0.000078109 -0.000085288 11 6 0.000014213 -0.000066670 -0.000006703 12 6 -0.000017561 0.000007685 0.000068681 13 6 0.000042378 -0.000017017 0.000126814 14 6 0.000001116 0.000030044 0.000016539 15 6 -0.000019649 0.000001483 -0.000072129 16 6 -0.000008120 0.000025683 -0.000105865 17 6 -0.000033558 -0.000008483 -0.000039448 18 6 0.000019336 0.000002114 0.000030512 19 6 0.000036297 -0.000006485 0.000024187 20 6 0.000072094 0.000024193 -0.000007999 21 6 -0.000076497 0.000035722 0.000003342 22 6 0.000018041 0.000011394 -0.000031178 23 6 -0.000123935 -0.000027685 -0.000000362 24 6 0.000009015 0.000014557 0.000000325 25 6 0.000052395 -0.000024364 -0.000010976 26 6 -0.000033731 -0.000039383 0.000046566 27 6 -0.000003117 -0.000012533 0.000037000 28 6 0.000083779 0.000031807 -0.000041869 29 6 -0.000023444 0.000009396 -0.000051242 30 6 -0.000018908 -0.000010827 0.000033356 31 6 -0.000038807 -0.000018427 0.000042007 32 1 -0.000024825 0.000010888 -0.000009891 33 1 0.000001152 -0.000012543 -0.000015940 34 1 0.000010741 0.000008459 -0.000005336 35 1 0.000005160 -0.000000449 -0.000006211 36 1 0.000005233 -0.000002371 -0.000003509 37 1 0.000003971 0.000003427 0.000001045 38 1 0.000003803 -0.000044398 -0.000001851 39 1 -0.000010147 0.000004566 -0.000007213 40 1 -0.000009922 0.000001443 -0.000011201 41 1 -0.000004255 0.000001924 -0.000000150 42 1 0.000018030 -0.000027221 -0.000006207 43 1 0.000052688 0.000016970 0.000003277 44 1 0.000000805 -0.000000676 0.000008745 45 1 -0.000092270 -0.000027061 -0.000015494 46 1 0.000009391 0.000011202 -0.000007587 47 1 -0.000001295 0.000002840 -0.000012156 48 1 0.000006981 0.000000631 0.000014589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126814 RMS 0.000037403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188098 RMS 0.000031013 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 1.12D-06 DEPred=-3.61D-07 R=-3.10D+00 Trust test=-3.10D+00 RLast= 7.94D-02 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00050 0.00066 0.00361 0.00504 0.00625 Eigenvalues --- 0.00854 0.00936 0.01054 0.01336 0.01508 Eigenvalues --- 0.01739 0.01808 0.01861 0.02008 0.02062 Eigenvalues --- 0.02076 0.02135 0.02142 0.02179 0.02181 Eigenvalues --- 0.02182 0.02190 0.02205 0.02213 0.02216 Eigenvalues --- 0.02240 0.02248 0.02270 0.02278 0.02286 Eigenvalues --- 0.02413 0.02491 0.02519 0.02805 0.03897 Eigenvalues --- 0.04566 0.04811 0.04966 0.05523 0.05569 Eigenvalues --- 0.05610 0.05694 0.05845 0.06033 0.06604 Eigenvalues --- 0.06798 0.08115 0.08984 0.09374 0.12578 Eigenvalues --- 0.14308 0.15173 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16070 0.16265 0.16413 0.16814 0.16926 Eigenvalues --- 0.17959 0.18285 0.20543 0.21912 0.22205 Eigenvalues --- 0.22382 0.22728 0.23458 0.23792 0.24078 Eigenvalues --- 0.24207 0.24856 0.24919 0.24999 0.25015 Eigenvalues --- 0.25241 0.25437 0.26049 0.26239 0.26478 Eigenvalues --- 0.27671 0.28359 0.28456 0.29550 0.31951 Eigenvalues --- 0.32493 0.33146 0.34391 0.34457 0.34468 Eigenvalues --- 0.34546 0.34680 0.34817 0.35121 0.35225 Eigenvalues --- 0.35406 0.35413 0.35450 0.35482 0.35530 Eigenvalues --- 0.35605 0.35669 0.35867 0.36022 0.36785 Eigenvalues --- 0.37870 0.41153 0.41884 0.42491 0.42655 Eigenvalues --- 0.43430 0.43585 0.45112 0.45551 0.46399 Eigenvalues --- 0.46825 0.47057 0.47449 0.47672 0.47733 Eigenvalues --- 0.48349 0.48828 0.48934 0.52119 0.52628 Eigenvalues --- 0.53480 0.55589 0.57002 0.61284 0.62544 Eigenvalues --- 0.64458 0.76152 1.27693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.14633513D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15817 1.58654 -1.82127 1.07656 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01995713 RMS(Int)= 0.00019026 Iteration 2 RMS(Cart)= 0.00031876 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30076 0.00011 0.00029 0.00008 0.00037 3.30114 R2 3.23233 -0.00001 0.00006 0.00000 0.00006 3.23239 R3 2.55160 0.00003 0.00007 0.00001 0.00008 2.55167 R4 2.53113 -0.00007 -0.00006 -0.00005 -0.00010 2.53102 R5 2.65422 -0.00006 -0.00008 -0.00001 -0.00008 2.65414 R6 1.84556 -0.00005 -0.00005 -0.00001 -0.00006 1.84550 R7 2.55045 -0.00005 -0.00007 0.00000 -0.00007 2.55039 R8 2.73672 -0.00004 -0.00003 -0.00005 -0.00007 2.73665 R9 2.53362 0.00005 0.00005 0.00003 0.00008 2.53370 R10 2.45370 0.00002 -0.00002 0.00002 -0.00000 2.45370 R11 2.60125 0.00004 -0.00004 0.00004 -0.00000 2.60125 R12 2.49969 -0.00000 -0.00003 -0.00000 -0.00003 2.49966 R13 2.50132 -0.00001 -0.00001 0.00000 -0.00001 2.50131 R14 2.55585 0.00006 0.00008 0.00004 0.00012 2.55596 R15 2.19709 0.00005 0.00001 0.00002 0.00003 2.19712 R16 2.94755 0.00003 0.00009 0.00010 0.00019 2.94774 R17 2.92110 -0.00001 -0.00003 0.00006 0.00003 2.92114 R18 2.89797 -0.00004 -0.00012 0.00005 -0.00007 2.89790 R19 2.89062 -0.00003 -0.00006 0.00003 -0.00003 2.89059 R20 2.84349 -0.00000 -0.00004 0.00001 -0.00003 2.84346 R21 2.06797 0.00000 0.00002 -0.00003 -0.00002 2.06795 R22 2.06559 -0.00000 0.00000 -0.00001 -0.00000 2.06558 R23 2.05974 -0.00001 -0.00001 -0.00003 -0.00004 2.05971 R24 2.63671 -0.00005 -0.00012 0.00001 -0.00011 2.63660 R25 2.63839 0.00004 0.00008 0.00005 0.00013 2.63852 R26 2.06170 0.00001 0.00001 0.00001 0.00002 2.06171 R27 2.06549 -0.00000 -0.00000 -0.00002 -0.00003 2.06547 R28 2.06551 0.00000 0.00001 -0.00001 -0.00000 2.06551 R29 2.61656 -0.00000 0.00004 -0.00004 0.00001 2.61656 R30 2.62906 -0.00003 -0.00007 -0.00002 -0.00008 2.62898 R31 2.04878 -0.00000 -0.00001 -0.00000 -0.00001 2.04877 R32 2.59462 -0.00006 -0.00007 -0.00004 -0.00011 2.59451 R33 2.77739 -0.00007 -0.00016 -0.00002 -0.00018 2.77721 R34 2.62014 0.00001 -0.00004 0.00004 0.00000 2.62014 R35 2.04741 -0.00000 -0.00001 0.00001 0.00000 2.04742 R36 2.61839 0.00003 0.00008 0.00002 0.00009 2.61848 R37 2.04868 0.00000 -0.00000 0.00002 0.00002 2.04870 R38 2.04320 -0.00001 0.00000 -0.00001 -0.00001 2.04319 R39 2.04200 0.00004 0.00009 0.00003 0.00012 2.04212 R40 2.65126 -0.00007 -0.00011 -0.00002 -0.00012 2.65114 R41 2.65018 -0.00003 -0.00007 0.00006 -0.00001 2.65017 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61598 0.00006 0.00008 0.00000 0.00008 2.61606 R44 2.05020 -0.00001 -0.00001 -0.00001 -0.00002 2.05017 R45 2.61783 0.00000 0.00001 -0.00003 -0.00002 2.61781 R46 2.04857 -0.00000 0.00008 -0.00003 0.00005 2.04862 R47 2.65021 -0.00002 -0.00005 0.00005 -0.00000 2.65021 R48 2.04981 -0.00001 -0.00001 0.00000 -0.00000 2.04981 R49 2.64780 0.00003 0.00006 0.00004 0.00010 2.64790 R50 2.05009 -0.00001 -0.00001 0.00001 -0.00001 2.05008 R51 2.69909 -0.00001 0.00004 -0.00005 -0.00001 2.69908 A1 1.56385 -0.00001 -0.00003 0.00001 -0.00003 1.56383 A2 1.86921 0.00000 0.00008 -0.00001 0.00006 1.86927 A3 2.09759 0.00002 -0.00002 0.00004 0.00002 2.09762 A4 1.91097 0.00001 0.00001 0.00002 0.00003 1.91100 A5 2.27395 -0.00003 -0.00001 -0.00006 -0.00007 2.27388 A6 1.95568 -0.00005 -0.00004 -0.00005 -0.00009 1.95559 A7 1.79354 -0.00001 0.00001 0.00000 0.00002 1.79356 A8 1.79158 -0.00004 -0.00003 0.00002 -0.00001 1.79157 A9 1.87366 0.00003 0.00006 0.00004 0.00010 1.87376 A10 1.90509 -0.00002 -0.00005 0.00002 -0.00004 1.90505 A11 1.93154 -0.00000 0.00001 0.00001 0.00002 1.93156 A12 1.91965 -0.00001 -0.00002 -0.00012 -0.00014 1.91951 A13 1.90885 -0.00003 -0.00010 0.00000 -0.00010 1.90875 A14 1.92442 0.00003 0.00011 0.00005 0.00016 1.92458 A15 1.94166 0.00003 0.00000 0.00011 0.00011 1.94177 A16 1.97006 0.00001 -0.00018 -0.00004 -0.00021 1.96984 A17 1.85548 -0.00003 -0.00001 -0.00012 -0.00013 1.85535 A18 1.92065 -0.00004 -0.00015 -0.00004 -0.00018 1.92047 A19 1.90014 0.00001 0.00006 0.00006 0.00012 1.90025 A20 1.87226 0.00003 0.00029 0.00003 0.00032 1.87258 A21 1.94459 -0.00005 -0.00017 0.00001 -0.00015 1.94444 A22 1.89312 0.00003 0.00001 0.00001 0.00002 1.89315 A23 1.87747 0.00001 0.00008 -0.00002 0.00006 1.87753 A24 1.89654 -0.00001 -0.00005 -0.00004 -0.00010 1.89644 A25 1.94549 0.00003 0.00012 0.00004 0.00016 1.94565 A26 1.90568 -0.00000 0.00000 0.00000 0.00001 1.90569 A27 2.14661 0.00004 0.00012 0.00003 0.00015 2.14677 A28 2.10656 -0.00002 -0.00006 -0.00001 -0.00007 2.10650 A29 2.03000 -0.00002 -0.00006 -0.00003 -0.00009 2.02992 A30 1.92535 0.00000 -0.00003 0.00003 -0.00000 1.92535 A31 1.93047 0.00001 0.00012 0.00001 0.00013 1.93060 A32 1.92013 -0.00001 -0.00003 -0.00004 -0.00007 1.92006 A33 1.89946 -0.00000 0.00003 0.00001 0.00004 1.89950 A34 1.89653 -0.00000 -0.00007 0.00000 -0.00007 1.89646 A35 1.89115 0.00000 -0.00002 -0.00001 -0.00003 1.89112 A36 1.98262 0.00000 -0.00003 -0.00000 -0.00003 1.98259 A37 2.10836 0.00004 0.00035 0.00004 0.00039 2.10875 A38 2.19192 -0.00004 -0.00032 -0.00005 -0.00037 2.19155 A39 2.08256 -0.00002 -0.00005 -0.00000 -0.00005 2.08250 A40 2.04285 -0.00001 -0.00003 -0.00002 -0.00005 2.04281 A41 2.15778 0.00003 0.00008 0.00002 0.00010 2.15788 A42 2.13395 0.00001 0.00001 0.00001 0.00002 2.13398 A43 2.05648 0.00001 0.00005 -0.00000 0.00004 2.05652 A44 2.09273 -0.00002 -0.00006 -0.00001 -0.00007 2.09266 A45 2.00032 0.00006 0.00015 0.00007 0.00022 2.00054 A46 2.07728 0.00013 -0.00007 0.00020 0.00013 2.07741 A47 2.20558 -0.00019 -0.00008 -0.00027 -0.00035 2.20524 A48 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 A49 2.11040 0.00001 0.00000 0.00004 0.00004 2.11044 A50 2.12418 -0.00002 0.00000 -0.00005 -0.00004 2.12414 A51 2.06643 0.00001 0.00004 0.00000 0.00004 2.06647 A52 2.12152 0.00000 -0.00001 0.00001 0.00001 2.12153 A53 2.09524 -0.00001 -0.00003 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-0.00049 1.02272 D60 -3.11625 -0.00001 -0.00083 0.00011 -0.00071 -3.11696 D61 1.06453 -0.00001 -0.00093 0.00008 -0.00085 1.06368 D62 -1.02414 -0.00001 -0.00096 0.00011 -0.00085 -1.02499 D63 1.92388 -0.00003 -0.00045 -0.00056 -0.00101 1.92287 D64 -1.24501 -0.00003 -0.00080 -0.00082 -0.00162 -1.24663 D65 -2.17875 -0.00001 -0.00070 -0.00047 -0.00116 -2.17991 D66 0.93554 -0.00001 -0.00104 -0.00073 -0.00177 0.93377 D67 -0.11414 -0.00001 -0.00053 -0.00040 -0.00094 -0.11508 D68 3.00015 -0.00001 -0.00088 -0.00066 -0.00154 2.99861 D69 -0.00237 0.00000 0.00037 0.00008 0.00046 -0.00191 D70 3.14006 0.00001 0.00038 0.00004 0.00043 3.14048 D71 3.13605 -0.00000 0.00003 0.00009 0.00012 3.13617 D72 -0.00471 0.00000 0.00004 0.00006 0.00009 -0.00462 D73 -3.14089 -0.00001 -0.00035 -0.00004 -0.00038 -3.14127 D74 0.00900 -0.00001 -0.00033 -0.00005 -0.00038 0.00862 D75 0.00380 0.00000 -0.00001 -0.00005 -0.00006 0.00374 D76 -3.12949 0.00000 0.00000 -0.00006 -0.00006 -3.12955 D77 -3.13865 0.00000 -0.00000 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-0.00008 0.00011 D96 -3.13998 0.00000 -0.00007 -0.00005 -0.00011 -3.14010 D97 3.14064 0.00000 0.00005 0.00002 0.00007 3.14070 D98 -0.00239 0.00000 0.00007 0.00003 0.00010 -0.00229 D99 -0.00212 0.00000 0.00000 -0.00001 -0.00000 -0.00212 D100 3.13804 -0.00000 0.00002 0.00001 0.00003 3.13807 D101 3.14111 -0.00000 0.00200 -0.00008 0.00192 -3.14016 D102 -0.00061 -0.00000 0.00471 -0.00012 0.00459 0.00398 D103 -0.00107 0.00000 0.00206 0.00002 0.00208 0.00101 D104 3.14040 0.00001 0.00477 -0.00002 0.00475 -3.13804 D105 -3.14109 0.00000 -0.00166 0.00010 -0.00156 3.14053 D106 0.00127 0.00001 -0.00121 0.00008 -0.00113 0.00014 D107 0.00107 -0.00000 -0.00172 0.00000 -0.00171 -0.00065 D108 -3.13975 -0.00000 -0.00127 -0.00002 -0.00128 -3.14103 D109 0.00036 -0.00000 -0.00100 -0.00004 -0.00104 -0.00068 D110 -3.14133 -0.00000 0.00031 -0.00002 0.00029 -3.14104 D111 -3.14111 -0.00001 -0.00366 0.00001 -0.00366 3.13841 D112 0.00038 -0.00000 -0.00235 0.00002 -0.00233 -0.00195 D113 -0.00035 0.00000 0.00032 -0.00001 0.00031 -0.00004 D114 3.14137 0.00000 0.00076 -0.00002 0.00074 -3.14107 D115 3.14046 -0.00000 -0.00014 0.00001 -0.00013 3.14033 D116 -0.00101 -0.00000 0.00031 -0.00001 0.00030 -0.00070 D117 0.00038 0.00000 -0.00043 0.00003 -0.00040 -0.00002 D118 3.14157 0.00000 0.00023 0.00004 0.00027 -3.14134 D119 -3.14112 -0.00000 -0.00174 0.00001 -0.00173 3.14034 D120 0.00008 0.00000 -0.00108 0.00003 -0.00106 -0.00098 D121 -0.00038 -0.00000 0.00077 -0.00001 0.00076 0.00038 D122 -3.14158 -0.00000 0.00011 -0.00002 0.00009 -3.14148 D123 3.14108 0.00000 0.00033 0.00001 0.00034 3.14142 D124 -0.00011 -0.00000 -0.00033 -0.00001 -0.00033 -0.00045 Item Value Threshold Converged? Maximum Force 0.000188 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.134309 0.000006 NO RMS Displacement 0.019983 0.000004 NO Predicted change in Energy=-1.522780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751018 -1.707706 2.561668 2 9 0 -3.563670 -1.131880 1.730707 3 9 0 -7.000636 -1.090939 -1.438657 4 8 0 -0.864589 0.290362 -1.252919 5 7 0 -2.131555 2.032410 0.736273 6 7 0 1.549918 -1.020874 0.228578 7 7 0 -1.828573 2.737593 -0.373842 8 7 0 -3.508119 3.732847 0.749908 9 7 0 8.654579 0.925813 -1.674394 10 6 0 -1.554432 -0.209564 -0.136299 11 6 0 -0.884976 -1.562492 0.256938 12 6 0 -1.431686 0.798809 1.028866 13 6 0 -3.030093 -0.452183 -0.475706 14 6 0 -0.803787 -2.509921 -0.941214 15 6 0 0.479081 -1.384376 0.866641 16 6 0 -3.962344 -0.897142 0.462152 17 6 0 -3.508741 -0.235899 -1.769391 18 6 0 2.650350 -0.968324 1.053862 19 6 0 -5.297571 -1.119248 0.170561 20 6 0 -4.840438 -0.445086 -2.113263 21 6 0 -3.134338 2.636267 1.390075 22 6 0 2.402404 -1.309923 2.360325 23 6 0 -5.713683 -0.883742 -1.130907 24 6 0 3.946518 -0.566886 0.489391 25 6 0 -2.684055 3.745173 -0.322554 26 6 0 5.112879 -0.534203 1.268317 27 6 0 4.028194 -0.204840 -0.863017 28 6 0 6.324038 -0.151422 0.717836 29 6 0 5.234471 0.179537 -1.425305 30 6 0 6.391785 0.208624 -0.635897 31 6 0 7.639146 0.603962 -1.208453 32 1 0 -1.526565 -2.012088 1.020970 33 1 0 -0.374166 1.028696 1.182437 34 1 0 -1.848185 0.395032 1.951624 35 1 0 -0.148386 -2.095029 -1.708429 36 1 0 -1.795035 -2.670219 -1.372929 37 1 0 -0.404873 -3.477651 -0.626476 38 1 0 -1.064602 1.244521 -1.310523 39 1 0 -2.802745 0.099210 -2.520841 40 1 0 -5.984434 -1.463526 0.934464 41 1 0 -5.199549 -0.274126 -3.121797 42 1 0 -3.547385 2.253170 2.312918 43 1 0 3.085343 -1.350156 3.196846 44 1 0 -2.704370 4.511497 -1.085391 45 1 0 5.081732 -0.811936 2.316608 46 1 0 3.127415 -0.229236 -1.465705 47 1 0 7.219799 -0.130237 1.329199 48 1 0 5.286512 0.458149 -2.472482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431546 0.000000 3 F 8.744778 4.675391 0.000000 4 O 4.599297 4.267298 6.292342 0.000000 5 N 5.062584 3.612836 6.180096 2.932034 0.000000 6 N 2.559939 5.330806 8.711862 3.121541 4.809734 7 N 5.918800 4.734184 6.522401 2.773262 1.349606 8 N 7.142993 4.962925 6.344793 4.780197 2.187831 9 N 9.345903 12.849685 15.786342 9.549659 11.107499 10 C 3.852085 2.893685 5.668693 1.404511 2.474046 11 C 2.830078 3.087527 6.363859 2.390220 3.834976 12 C 3.660095 2.960658 6.377540 2.405549 1.448170 13 C 5.009868 2.369589 4.135274 2.417611 2.906797 14 C 3.915501 4.081067 6.376668 2.818234 5.020927 15 C 1.746886 4.141762 7.832411 3.017072 4.301957 16 C 5.223099 1.350287 3.589129 3.734665 3.465431 17 C 6.250587 3.613376 3.610236 2.745039 3.649688 18 C 2.535276 6.252912 9.968411 4.388659 5.654369 19 C 6.530628 2.332515 2.343249 4.864630 4.502959 20 C 7.396863 4.108276 2.353438 4.133819 4.647139 21 C 5.944639 3.807793 6.069764 4.200054 1.340774 22 C 1.710510 6.001846 10.143834 5.127347 5.862211 23 C 7.490420 3.587892 1.339361 4.990704 4.982163 24 C 3.975804 7.633020 11.127990 5.188185 6.615154 25 C 7.060620 5.364256 6.577730 4.013945 2.088044 26 C 4.698478 8.709392 12.424769 6.539622 7.704050 27 C 4.972620 8.076088 11.079332 4.933210 6.745777 28 C 6.072914 9.987691 13.530709 7.466954 8.733069 29 C 6.289593 9.438618 12.300899 6.102502 7.897081 30 C 6.761286 10.320312 13.479251 7.283018 8.823626 31 C 8.185592 11.711314 14.739365 8.509631 10.064244 32 H 2.766547 2.329868 6.071551 3.303038 4.099394 33 H 3.264385 3.891223 7.434587 2.591642 2.072418 34 H 3.398458 2.307196 6.344278 3.353732 2.058733 35 H 4.380945 4.941607 6.930678 2.531902 5.190885 36 H 4.784336 3.889358 5.440287 3.105668 5.164949 37 H 3.825317 4.586605 7.061169 3.847296 5.932899 38 H 5.196728 4.598010 6.380226 0.976598 2.438961 39 H 6.459572 4.491130 4.495538 2.323922 3.846629 40 H 6.933522 2.569843 2.608292 5.837258 5.206297 41 H 8.352615 5.192170 2.596932 4.754286 5.442188 42 H 5.850358 3.434793 6.097731 4.874958 2.130521 43 H 2.445479 6.812238 11.103245 6.172007 6.686718 44 H 7.994950 6.365257 7.068945 4.607694 3.129289 45 H 4.429169 8.671137 12.655571 7.022486 7.913234 46 H 4.904372 7.470103 10.164678 4.031297 6.133557 47 H 6.771448 10.837329 14.519116 8.497150 9.616466 48 H 7.113669 9.925759 12.427488 6.273079 8.234204 6 7 8 9 10 6 N 0.000000 7 N 5.089518 0.000000 8 N 6.960847 2.252603 0.000000 9 N 7.608357 10.717764 12.715656 0.000000 10 C 3.229296 2.969396 4.488303 10.386468 0.000000 11 C 2.494566 4.447358 5.929968 10.046134 1.559879 12 C 3.583528 2.425694 3.605270 10.443011 1.545799 13 C 4.668611 3.410087 4.386926 11.826550 1.533504 14 C 3.020861 5.376663 7.010383 10.089723 2.550098 15 C 1.298441 4.884126 6.488248 8.867502 2.553673 16 C 5.518596 4.296878 4.661108 12.925739 2.574674 17 C 5.495280 3.689468 4.700831 12.219040 2.546960 18 C 1.376520 5.986060 7.753718 6.861625 4.435358 19 C 6.848441 5.215893 5.203903 14.221414 3.864295 20 C 6.830257 4.714485 5.237170 13.571568 3.842095 21 C 6.055247 2.196973 1.323636 12.300211 3.595091 22 C 2.314007 6.462138 7.934561 7.769631 4.806296 23 C 7.391002 5.364820 5.451135 14.491957 4.329333 24 C 2.453125 6.709428 8.609715 5.392212 5.547938 25 C 6.398865 1.322761 1.352557 11.761840 4.117121 26 C 3.743340 7.847617 9.633175 4.830614 6.821391 27 C 2.828311 6.572589 8.654647 4.831164 5.629729 28 C 4.877247 8.717983 10.571655 3.509219 7.924848 29 C 4.213342 7.585237 9.684547 3.509432 6.921137 30 C 5.069779 8.604572 10.599468 2.590959 7.972882 31 C 6.464043 9.740978 11.742513 1.162666 9.291567 32 H 3.327933 4.959453 6.083117 10.933981 2.142228 33 H 2.968617 2.730867 4.161872 9.470496 2.159950 34 H 4.064577 3.300873 3.916696 11.123748 2.193457 35 H 2.791065 5.287570 7.162079 9.306924 2.829052 36 H 4.058802 5.499430 6.959910 11.055169 2.764410 37 H 3.253933 6.381223 7.969683 10.127305 3.498878 38 H 3.786365 1.921012 4.050669 9.731210 1.932123 39 H 5.268735 3.538317 4.939502 11.518247 2.709182 40 H 7.580282 6.052457 5.759209 15.060404 4.726930 41 H 7.572183 5.290103 5.822961 13.981119 4.712137 42 H 6.406742 3.226090 2.152670 12.905366 4.004447 43 H 3.358061 7.321617 8.677452 7.741150 5.825661 44 H 7.101592 2.102393 2.149565 11.926012 4.950914 45 H 4.108192 8.221314 9.843533 5.631438 7.100584 46 H 2.446586 5.878441 8.039737 5.650418 4.866971 47 H 5.843984 9.643539 11.416971 3.492192 8.896129 48 H 4.842041 7.760450 9.922347 3.492782 7.259621 11 12 13 14 15 11 C 0.000000 12 C 2.543720 0.000000 13 C 2.524100 2.526584 0.000000 14 C 1.529634 3.901688 3.067152 0.000000 15 C 1.504697 2.905795 3.871069 2.486150 0.000000 16 C 3.155155 3.098652 1.395227 3.814050 4.486342 17 C 3.570715 3.635247 1.396246 3.629578 4.916339 18 C 3.672418 4.448192 5.905372 4.276437 2.218685 19 C 4.435642 4.400079 2.450325 4.833643 5.824476 20 C 4.744696 4.799984 2.441105 4.683140 6.169228 21 C 4.896244 2.530957 3.609783 6.111434 5.431054 22 C 3.910868 4.573815 6.187957 4.756029 2.436352 23 C 5.069836 5.082430 2.795923 5.175666 6.526190 24 C 4.938481 5.575055 7.043981 5.327984 3.582419 25 C 5.634164 3.475028 4.214380 6.560819 6.142628 26 C 6.168835 6.683232 8.328045 6.617584 4.728237 27 C 5.218884 5.864880 7.073231 5.354209 4.120585 28 C 7.360260 7.819906 9.434764 7.689009 5.975437 29 C 6.581203 7.130505 8.342891 6.627827 5.505686 30 C 7.542231 8.020378 9.446381 7.698050 6.305184 31 C 8.916363 9.344707 10.746395 9.002822 7.715312 32 H 1.094312 2.812509 2.633238 2.149515 2.107239 33 H 2.798523 1.093060 3.463580 4.149250 2.578890 34 H 2.762542 1.089949 2.829596 4.230607 3.124043 35 H 2.165371 4.184967 3.538755 1.091012 2.744035 36 H 2.170653 4.234950 2.692593 1.092999 3.441027 37 H 2.163042 4.699214 4.008487 1.093020 2.718929 38 H 3.220019 2.409596 2.727431 3.781568 3.746211 39 H 3.762333 3.869065 2.130328 3.646727 4.944334 40 H 5.145222 5.084740 3.426299 5.608227 6.464355 41 H 5.629501 5.707538 3.426374 5.392258 7.027597 42 H 5.086724 2.870564 3.919561 6.387781 5.615682 43 H 4.944854 5.451765 7.189754 5.796027 3.496232 44 H 6.481156 4.458010 5.011579 7.275529 6.978975 45 H 6.356664 6.832086 8.586510 6.938004 4.859475 46 H 4.565562 5.297657 6.240570 4.575038 3.713201 47 H 8.299908 8.706407 10.412570 8.671540 6.871980 48 H 7.044145 7.583513 8.601263 6.945931 6.136451 16 17 18 19 20 16 C 0.000000 17 C 2.371241 0.000000 18 C 6.639497 6.814808 0.000000 19 C 1.384625 2.782739 7.998278 0.000000 20 C 2.758291 1.391196 8.149624 2.424731 0.000000 21 C 3.745880 4.286226 6.824129 4.502297 4.967785 22 C 6.654583 7.290386 1.372958 8.007561 8.556851 23 C 2.367531 2.385190 8.645081 1.386518 1.385640 24 C 7.915801 7.796957 1.469637 9.266063 9.165110 25 C 4.878614 4.315365 7.250342 5.544026 5.041319 26 C 9.118185 9.145982 2.509681 10.484503 10.512447 27 C 8.129210 7.591302 2.481086 9.427317 8.959546 28 C 10.316546 10.142829 3.778389 11.674673 11.521584 29 C 9.450034 8.759837 3.760523 10.731148 10.117670 30 C 10.470742 9.975111 4.270694 11.792144 11.347810 31 C 11.816886 11.193543 5.698968 13.123634 12.556242 32 H 2.736494 3.856162 4.305479 3.967473 4.822932 33 H 4.135539 4.487544 3.626613 5.466029 5.742931 34 H 2.891005 4.123285 4.785555 4.166953 5.116902 35 H 4.548916 3.840843 4.090555 5.567483 4.990146 36 H 3.347917 3.003313 5.342959 4.129846 3.843669 37 H 4.527663 4.631329 4.295887 5.489610 5.575054 38 H 4.015720 2.894135 4.928273 5.069422 4.213799 39 H 3.351960 1.084161 6.607146 3.866839 2.148156 40 H 2.152374 3.866129 8.649796 1.083446 3.410951 41 H 3.842332 2.165478 8.918462 3.400509 1.084125 42 H 3.677227 4.781444 7.097547 4.361886 5.342627 43 H 7.573221 8.329888 2.219774 8.915434 9.583028 44 H 5.764613 4.863397 7.954739 6.325140 5.494272 45 H 9.232637 9.530133 2.744195 10.603296 10.872342 46 H 7.377494 6.643105 2.668719 8.628434 7.997038 47 H 11.241897 11.167542 4.653822 12.609724 12.545876 48 H 9.797460 8.850566 4.628096 11.022552 10.173495 21 22 23 24 25 21 C 0.000000 22 C 6.867992 0.000000 23 C 5.039726 8.845406 0.000000 24 C 7.823679 2.537083 9.800268 0.000000 25 C 2.089384 7.656625 5.590969 7.950950 0.000000 26 C 8.836475 3.023392 11.094724 1.402922 9.035270 27 C 8.028086 3.775492 9.769178 1.402410 7.806983 28 C 9.883521 4.406712 12.200855 2.424335 9.869731 29 C 9.165089 4.956823 11.003604 2.425290 8.754020 30 C 10.037183 5.215218 12.164730 2.801253 9.745575 31 C 11.267234 6.619864 13.435673 4.229546 10.826841 32 H 4.932380 4.209953 4.841043 5.685580 6.024192 33 H 3.200929 3.816530 6.125310 4.657736 3.870379 34 H 2.644364 4.597979 5.106794 6.053263 4.134490 35 H 6.395452 4.865972 5.724795 4.892225 6.515998 36 H 6.130800 5.779800 4.313453 6.392001 6.561318 37 H 6.992600 4.636899 5.930116 5.352786 7.579988 38 H 3.676138 5.658661 5.116221 5.624252 3.138784 39 H 4.673529 7.273583 3.372191 7.420089 4.259061 40 H 5.013874 8.508567 2.162224 9.981275 6.293102 41 H 5.752605 9.429540 2.144669 9.837526 5.506200 42 H 1.081209 6.935263 5.137412 8.211977 3.149147 43 H 7.605290 1.080644 9.816815 2.947109 8.463717 44 H 3.135170 8.475909 6.177915 8.514941 1.081474 45 H 8.958369 2.725565 11.332763 2.165060 9.382956 46 H 7.454941 4.041292 8.871611 2.146471 7.132735 47 H 10.717528 5.065785 13.186919 3.407390 10.762593 48 H 9.517051 5.899168 11.162651 3.408661 8.885755 26 27 28 29 30 26 C 0.000000 27 C 2.414043 0.000000 28 C 1.384362 2.787983 0.000000 29 C 2.789231 1.385287 2.426879 0.000000 30 C 2.411104 2.410208 1.402433 1.401209 0.000000 31 C 3.716428 3.716512 2.451674 2.451453 1.428293 32 H 6.806434 6.137662 8.073781 7.516588 8.389103 33 H 5.705934 5.008619 6.817218 6.243252 7.053861 34 H 7.055976 6.543231 8.282878 7.849465 8.638699 35 H 6.243244 4.661690 7.180295 5.850552 7.016479 36 H 7.697923 6.344139 8.754141 7.585368 8.709476 37 H 6.534502 5.515372 7.625564 6.768704 7.731965 38 H 6.926438 5.313895 7.788125 6.389498 7.558169 39 H 8.798638 7.035805 9.687621 8.111935 9.386393 40 H 11.141160 10.250265 12.380106 11.581536 12.587014 41 H 11.211017 9.500428 12.147053 10.580769 11.864728 42 H 9.157555 8.574251 10.284520 9.767050 10.567062 43 H 2.914774 4.322407 4.251070 5.321935 5.296440 44 H 9.597312 8.223180 10.320202 9.050227 10.072577 45 H 1.084906 3.404192 2.129712 3.874050 3.387487 46 H 3.392631 1.084081 3.871990 2.146721 3.396530 47 H 2.146161 3.872689 1.084712 3.409513 2.159175 48 H 3.874078 2.147858 3.409716 1.084855 2.157993 31 32 33 34 35 31 C 0.000000 32 H 9.788989 0.000000 33 H 8.373167 3.255835 0.000000 34 H 10.001959 2.600728 1.779300 0.000000 35 H 8.257129 3.058739 4.262129 4.741911 0.000000 36 H 9.987546 2.497191 4.714948 4.522305 1.776192 37 H 9.039054 2.473893 4.855952 4.871080 1.774275 38 H 8.727884 4.031721 2.595791 3.460814 3.485739 39 H 10.536138 4.316323 4.525064 4.582755 3.538406 40 H 13.945197 4.492326 6.143921 4.647301 6.437634 41 H 13.010150 5.802917 6.596066 6.117108 5.552256 42 H 11.843075 4.893391 3.584222 2.543716 6.828710 43 H 6.630412 5.142207 4.656714 5.379216 5.922294 44 H 11.057680 6.955655 4.764745 5.186694 7.111077 45 H 4.579431 6.840222 5.868654 7.043702 6.723198 46 H 4.595227 5.569708 4.566850 6.068315 3.777694 47 H 2.674804 8.951830 7.683292 9.104485 8.208394 48 H 2.674680 8.045141 6.762191 8.395272 6.053148 36 37 38 39 40 36 H 0.000000 37 H 1.772481 0.000000 38 H 3.982790 4.816853 0.000000 39 H 3.162739 4.704502 2.407852 0.000000 40 H 4.932669 6.133900 6.047993 4.950194 0.000000 41 H 4.515586 6.283161 4.762855 2.499039 4.299298 42 H 6.394995 7.166431 4.506763 5.344087 4.653297 43 H 6.814947 5.596931 6.653629 8.334398 9.348373 44 H 7.244764 8.326150 3.662329 4.640956 7.109116 45 H 8.022208 6.772785 7.427147 9.294949 11.171165 46 H 5.495227 4.871711 4.446240 6.032246 9.503161 47 H 9.747832 8.553681 8.802806 10.739033 13.277245 48 H 7.819463 7.161712 6.504243 8.097361 11.930395 41 42 43 44 45 41 H 0.000000 42 H 6.217154 0.000000 43 H 10.474852 7.599893 0.000000 44 H 5.768454 4.166440 9.285328 0.000000 45 H 11.643463 9.157323 2.247236 10.026760 0.000000 46 H 8.490170 8.061842 4.795583 7.525218 4.297067 47 H 13.193645 11.071612 4.697875 11.218960 2.451738 48 H 10.531634 10.205875 6.344792 9.066854 4.958874 46 47 48 46 H 0.000000 47 H 4.956702 0.000000 48 H 2.479475 4.305412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758900 0.0623957 0.0596371 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4954616837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000071 0.001051 -0.000392 Rot= 1.000000 0.000710 0.000066 -0.000098 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3484. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3479 3054. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3484. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1629 992. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107074 A.U. after 9 cycles NFock= 9 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 0.000008906 0.000000051 0.000039231 2 9 0.000011980 -0.000009311 0.000009863 3 9 0.000031197 0.000005042 0.000007513 4 8 -0.000006507 0.000027699 0.000035836 5 7 0.000060035 -0.000004120 -0.000037010 6 7 0.000002030 -0.000005349 -0.000012194 7 7 -0.000008483 -0.000033496 0.000006267 8 7 -0.000028439 0.000009868 0.000027645 9 7 0.000009922 0.000006911 -0.000008254 10 6 -0.000025170 0.000025961 -0.000029187 11 6 0.000003850 -0.000020315 -0.000022098 12 6 -0.000011364 0.000004736 0.000025290 13 6 0.000022732 0.000001407 0.000043860 14 6 0.000002420 0.000023612 0.000008480 15 6 0.000003715 -0.000004886 -0.000026808 16 6 -0.000002710 0.000011824 -0.000041396 17 6 -0.000003545 -0.000007274 -0.000004196 18 6 0.000004963 0.000008387 -0.000010206 19 6 0.000015917 -0.000002724 0.000006574 20 6 0.000025138 0.000009186 0.000000862 21 6 -0.000026131 0.000032008 -0.000017798 22 6 -0.000008960 -0.000013205 -0.000007444 23 6 -0.000056339 -0.000009633 -0.000005271 24 6 -0.000006420 0.000006125 -0.000020441 25 6 0.000013204 -0.000020673 0.000024277 26 6 -0.000004213 -0.000005795 0.000003254 27 6 -0.000007609 -0.000011596 0.000036376 28 6 0.000023922 0.000008179 -0.000018785 29 6 0.000002092 0.000004483 -0.000004544 30 6 -0.000008263 -0.000001977 0.000011169 31 6 -0.000001941 -0.000003126 0.000011123 32 1 -0.000017074 -0.000002348 0.000000126 33 1 0.000002736 -0.000009949 -0.000009132 34 1 0.000004156 0.000000619 0.000001782 35 1 0.000001337 0.000002456 -0.000001638 36 1 -0.000001484 0.000001851 -0.000003207 37 1 0.000003478 0.000000845 -0.000000969 38 1 -0.000007815 -0.000025378 0.000000349 39 1 -0.000002536 0.000003615 -0.000003529 40 1 -0.000004060 0.000000529 -0.000007989 41 1 -0.000001265 0.000002805 0.000003782 42 1 0.000006447 -0.000010115 0.000000075 43 1 -0.000012157 -0.000004936 -0.000005923 44 1 -0.000000679 0.000000724 0.000010050 45 1 -0.000004707 0.000003405 -0.000012359 46 1 -0.000007870 0.000000382 -0.000001310 47 1 -0.000000559 0.000001371 -0.000011105 48 1 0.000006122 0.000002129 0.000009011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060035 RMS 0.000015998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040286 RMS 0.000010266 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.27D-06 DEPred=-1.52D-06 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 2.1213D-01 2.2180D-01 Trust test= 8.36D-01 RLast= 7.39D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00012 0.00203 0.00322 0.00374 0.00539 Eigenvalues --- 0.00842 0.01006 0.01159 0.01355 0.01532 Eigenvalues --- 0.01738 0.01790 0.01931 0.02001 0.02056 Eigenvalues --- 0.02074 0.02135 0.02141 0.02172 0.02180 Eigenvalues --- 0.02183 0.02195 0.02210 0.02215 0.02221 Eigenvalues --- 0.02238 0.02244 0.02269 0.02276 0.02286 Eigenvalues --- 0.02387 0.02500 0.02536 0.02870 0.03920 Eigenvalues --- 0.04712 0.04895 0.05013 0.05322 0.05590 Eigenvalues --- 0.05692 0.05718 0.05849 0.06203 0.06605 Eigenvalues --- 0.06871 0.08139 0.08759 0.09409 0.12141 Eigenvalues --- 0.12729 0.14591 0.15739 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16013 0.16020 Eigenvalues --- 0.16060 0.16303 0.16358 0.16575 0.17105 Eigenvalues --- 0.17791 0.18407 0.18996 0.21501 0.22041 Eigenvalues --- 0.22301 0.22666 0.23135 0.23473 0.24022 Eigenvalues --- 0.24362 0.24632 0.24920 0.24993 0.25010 Eigenvalues --- 0.25089 0.25378 0.25706 0.26107 0.26321 Eigenvalues --- 0.27602 0.28192 0.28519 0.29511 0.31897 Eigenvalues --- 0.32622 0.33522 0.34127 0.34447 0.34475 Eigenvalues --- 0.34525 0.34797 0.34855 0.35151 0.35287 Eigenvalues --- 0.35406 0.35413 0.35434 0.35487 0.35515 Eigenvalues --- 0.35598 0.35803 0.35859 0.36194 0.36990 Eigenvalues --- 0.37298 0.41213 0.41930 0.42499 0.42780 Eigenvalues --- 0.43253 0.43636 0.44737 0.45935 0.46661 Eigenvalues --- 0.46698 0.47040 0.47588 0.47660 0.47819 Eigenvalues --- 0.48369 0.48805 0.49108 0.52468 0.52804 Eigenvalues --- 0.53570 0.56240 0.57081 0.61359 0.63372 Eigenvalues --- 0.65593 1.00341 1.27014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.91175226D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65543 0.10327 -0.74310 0.96140 -0.97701 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01195527 RMS(Int)= 0.00006868 Iteration 2 RMS(Cart)= 0.00011435 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30114 0.00003 -0.00012 -0.00009 -0.00021 3.30092 R2 3.23239 -0.00001 -0.00004 0.00004 0.00000 3.23240 R3 2.55167 0.00001 -0.00003 -0.00000 -0.00004 2.55164 R4 2.53102 -0.00003 0.00000 -0.00001 -0.00000 2.53102 R5 2.65414 -0.00003 0.00004 -0.00001 0.00004 2.65418 R6 1.84550 -0.00002 0.00002 0.00000 0.00002 1.84553 R7 2.55039 -0.00004 0.00004 -0.00001 0.00003 2.55041 R8 2.73665 -0.00002 -0.00002 0.00000 -0.00002 2.73663 R9 2.53370 0.00003 -0.00001 0.00001 -0.00000 2.53369 R10 2.45370 -0.00000 0.00003 -0.00001 0.00002 2.45372 R11 2.60125 -0.00001 0.00005 -0.00007 -0.00002 2.60122 R12 2.49966 0.00001 0.00002 0.00002 0.00004 2.49970 R13 2.50131 -0.00002 0.00001 -0.00003 -0.00002 2.50129 R14 2.55596 0.00001 -0.00002 -0.00005 -0.00008 2.55589 R15 2.19712 0.00001 0.00001 -0.00002 -0.00001 2.19711 R16 2.94774 -0.00000 0.00001 -0.00007 -0.00006 2.94768 R17 2.92114 -0.00001 0.00005 -0.00003 0.00002 2.92116 R18 2.89790 -0.00004 0.00011 -0.00006 0.00004 2.89795 R19 2.89059 -0.00003 0.00005 -0.00004 0.00001 2.89060 R20 2.84346 -0.00001 0.00003 -0.00001 0.00003 2.84349 R21 2.06795 0.00001 -0.00003 0.00004 0.00001 2.06796 R22 2.06558 -0.00000 -0.00001 0.00000 -0.00000 2.06558 R23 2.05971 -0.00000 -0.00002 0.00002 0.00000 2.05971 R24 2.63660 -0.00003 0.00008 0.00001 0.00009 2.63669 R25 2.63852 0.00000 -0.00002 -0.00006 -0.00008 2.63844 R26 2.06171 0.00000 0.00000 -0.00001 -0.00001 2.06170 R27 2.06547 0.00000 -0.00001 0.00001 -0.00000 2.06547 R28 2.06551 0.00000 -0.00002 0.00001 -0.00001 2.06550 R29 2.61656 -0.00000 -0.00005 -0.00000 -0.00005 2.61651 R30 2.62898 -0.00001 0.00003 0.00002 0.00005 2.62903 R31 2.04877 0.00000 0.00000 0.00001 0.00001 2.04878 R32 2.59451 0.00001 0.00002 0.00005 0.00007 2.59458 R33 2.77721 -0.00000 0.00009 0.00004 0.00013 2.77735 R34 2.62014 -0.00000 0.00005 0.00000 0.00005 2.62019 R35 2.04742 -0.00000 0.00001 -0.00001 0.00000 2.04742 R36 2.61848 0.00001 -0.00004 -0.00003 -0.00006 2.61842 R37 2.04870 -0.00000 0.00001 -0.00001 -0.00000 2.04870 R38 2.04319 -0.00000 -0.00001 0.00000 -0.00000 2.04319 R39 2.04212 -0.00001 -0.00004 -0.00003 -0.00007 2.04205 R40 2.65114 0.00001 0.00006 0.00001 0.00007 2.65121 R41 2.65017 -0.00003 0.00009 -0.00007 0.00002 2.65019 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61606 0.00002 -0.00004 -0.00000 -0.00005 2.61602 R44 2.05017 -0.00001 0.00000 -0.00001 -0.00001 2.05017 R45 2.61781 0.00001 -0.00003 0.00003 -0.00000 2.61781 R46 2.04862 0.00001 -0.00006 0.00003 -0.00004 2.04858 R47 2.65021 -0.00003 0.00006 -0.00004 0.00002 2.65023 R48 2.04981 -0.00001 0.00000 -0.00000 0.00000 2.04981 R49 2.64790 -0.00000 -0.00001 -0.00004 -0.00005 2.64785 R50 2.05008 -0.00001 0.00001 -0.00000 0.00001 2.05009 R51 2.69908 0.00001 -0.00006 0.00004 -0.00002 2.69907 A1 1.56383 -0.00001 0.00002 -0.00002 0.00001 1.56383 A2 1.86927 -0.00001 -0.00005 -0.00007 -0.00013 1.86914 A3 2.09762 0.00000 0.00002 0.00001 0.00003 2.09764 A4 1.91100 0.00000 0.00001 -0.00003 -0.00002 1.91097 A5 2.27388 -0.00000 -0.00003 0.00001 -0.00002 2.27387 A6 1.95559 -0.00000 -0.00000 0.00003 0.00002 1.95561 A7 1.79356 -0.00001 -0.00002 -0.00003 -0.00004 1.79352 A8 1.79157 -0.00003 0.00003 -0.00005 -0.00003 1.79155 A9 1.87376 0.00001 -0.00001 -0.00007 -0.00008 1.87368 A10 1.90505 -0.00002 0.00002 -0.00011 -0.00009 1.90496 A11 1.93156 0.00000 -0.00000 0.00001 0.00000 1.93157 A12 1.91951 0.00001 -0.00005 0.00015 0.00010 1.91961 A13 1.90875 -0.00002 0.00007 -0.00003 0.00005 1.90880 A14 1.92458 0.00002 -0.00003 0.00004 0.00001 1.92459 A15 1.94177 0.00001 0.00006 -0.00010 -0.00004 1.94173 A16 1.96984 -0.00000 0.00009 -0.00001 0.00008 1.96992 A17 1.85535 -0.00001 -0.00007 0.00007 0.00000 1.85535 A18 1.92047 -0.00001 0.00006 0.00000 0.00007 1.92054 A19 1.90025 0.00000 -0.00001 0.00002 0.00002 1.90027 A20 1.87258 0.00001 -0.00015 0.00003 -0.00012 1.87246 A21 1.94444 -0.00004 0.00008 -0.00006 0.00002 1.94446 A22 1.89315 0.00002 -0.00000 0.00004 0.00004 1.89319 A23 1.87753 0.00001 -0.00005 0.00002 -0.00003 1.87750 A24 1.89644 -0.00000 0.00000 -0.00007 -0.00007 1.89637 A25 1.94565 0.00002 -0.00003 0.00005 0.00001 1.94566 A26 1.90569 -0.00000 0.00000 0.00003 0.00003 1.90572 A27 2.14677 0.00001 -0.00005 -0.00004 -0.00009 2.14668 A28 2.10650 -0.00001 0.00003 0.00001 0.00003 2.10653 A29 2.02992 -0.00000 0.00002 0.00003 0.00005 2.02997 A30 1.92535 -0.00000 0.00004 -0.00006 -0.00002 1.92532 A31 1.93060 0.00000 -0.00006 -0.00002 -0.00009 1.93051 A32 1.92006 -0.00000 -0.00000 0.00002 0.00001 1.92007 A33 1.89950 0.00000 -0.00002 0.00001 -0.00000 1.89950 A34 1.89646 0.00000 0.00005 0.00002 0.00007 1.89653 A35 1.89112 0.00000 0.00000 0.00003 0.00003 1.89116 A36 1.98259 0.00001 0.00001 0.00003 0.00004 1.98263 A37 2.10875 0.00001 -0.00017 0.00003 -0.00015 2.10861 A38 2.19155 -0.00002 0.00016 -0.00005 0.00011 2.19166 A39 2.08250 -0.00001 0.00003 -0.00001 0.00002 2.08252 A40 2.04281 0.00000 0.00000 0.00004 0.00005 2.04285 A41 2.15788 0.00001 -0.00003 -0.00003 -0.00006 2.15781 A42 2.13398 0.00000 0.00001 -0.00001 -0.00001 2.13397 A43 2.05652 0.00000 -0.00003 -0.00001 -0.00004 2.05648 A44 2.09266 -0.00000 0.00003 0.00003 0.00005 2.09271 A45 2.00054 -0.00000 -0.00005 -0.00004 -0.00009 2.00045 A46 2.07741 -0.00001 0.00014 -0.00017 -0.00003 2.07738 A47 2.20524 0.00002 -0.00009 0.00021 0.00012 2.20535 A48 2.04860 0.00000 0.00000 0.00001 0.00002 2.04862 A49 2.11044 0.00001 0.00003 0.00002 0.00004 2.11049 A50 2.12414 -0.00001 -0.00003 -0.00003 -0.00006 2.12408 A51 2.06647 0.00000 -0.00002 0.00001 -0.00002 2.06645 A52 2.12153 -0.00000 0.00001 -0.00000 0.00001 2.12154 A53 2.09519 -0.00000 0.00001 -0.00000 0.00001 2.09520 A54 1.92675 0.00002 -0.00002 0.00006 0.00004 1.92679 A55 2.14403 -0.00002 0.00005 0.00002 0.00007 2.14409 A56 2.21238 0.00000 -0.00003 -0.00008 -0.00011 2.21227 A57 1.92220 0.00001 0.00002 0.00000 0.00002 1.92222 A58 2.10639 -0.00002 -0.00018 -0.00006 -0.00024 2.10615 A59 2.25459 0.00000 0.00017 0.00005 0.00022 2.25481 A60 2.06891 0.00001 -0.00004 -0.00002 -0.00006 2.06886 A61 2.08475 0.00001 0.00001 0.00002 0.00003 2.08478 A62 2.12952 -0.00001 0.00003 -0.00000 0.00002 2.12954 A63 2.12511 0.00002 -0.00002 0.00023 0.00021 2.12532 A64 2.08550 -0.00002 0.00011 -0.00018 -0.00007 2.08543 A65 2.07258 -0.00000 -0.00009 -0.00005 -0.00014 2.07243 A66 2.00186 0.00003 -0.00000 0.00006 0.00005 2.00191 A67 2.12299 -0.00001 -0.00004 -0.00002 -0.00006 2.12293 A68 2.15833 -0.00001 0.00004 -0.00004 0.00001 2.15834 A69 2.10950 0.00000 0.00003 0.00002 0.00005 2.10956 A70 2.10209 -0.00001 0.00021 0.00006 0.00027 2.10236 A71 2.07159 0.00000 -0.00023 -0.00008 -0.00032 2.07127 A72 2.11037 0.00000 0.00006 0.00001 0.00007 2.11044 A73 2.07364 -0.00001 0.00003 -0.00006 -0.00003 2.07361 A74 2.09917 0.00000 -0.00009 0.00005 -0.00004 2.09913 A75 2.09103 -0.00000 0.00003 0.00004 0.00007 2.09110 A76 2.09875 0.00001 -0.00006 0.00003 -0.00003 2.09872 A77 2.09340 -0.00001 0.00003 -0.00007 -0.00004 2.09336 A78 2.09012 0.00001 0.00000 0.00006 0.00006 2.09018 A79 2.09999 0.00000 -0.00008 -0.00000 -0.00008 2.09991 A80 2.09308 -0.00001 0.00008 -0.00006 0.00002 2.09309 A81 2.09276 -0.00000 -0.00003 -0.00008 -0.00011 2.09266 A82 2.09462 -0.00000 0.00001 0.00003 0.00004 2.09466 A83 2.09580 0.00001 0.00002 0.00005 0.00006 2.09586 A84 3.14148 0.00001 0.00013 -0.00003 0.00010 3.14158 A85 3.14153 -0.00000 0.00016 -0.00008 0.00007 3.14161 D1 0.00692 -0.00000 0.00021 -0.00015 0.00006 0.00699 D2 3.12374 0.00000 0.00030 0.00012 0.00042 3.12416 D3 -0.00391 0.00000 0.00005 0.00018 0.00023 -0.00367 D4 3.13932 -0.00000 0.00227 0.00004 0.00230 -3.14156 D5 -2.80957 -0.00001 -0.00023 -0.00051 -0.00073 -2.81030 D6 -0.72953 -0.00001 -0.00028 -0.00042 -0.00071 -0.73023 D7 1.39163 0.00000 -0.00031 -0.00044 -0.00074 1.39089 D8 3.10562 0.00000 -0.00039 0.00010 -0.00029 3.10533 D9 -0.00009 0.00001 -0.00035 0.00042 0.00007 -0.00001 D10 -0.98511 0.00001 -0.00018 0.00049 0.00031 -0.98480 D11 1.10149 -0.00001 -0.00012 0.00038 0.00026 1.10175 D12 -3.12243 0.00001 -0.00015 0.00045 0.00030 -3.12213 D13 2.11213 0.00001 -0.00022 0.00009 -0.00013 2.11199 D14 -2.08445 -0.00001 -0.00017 -0.00001 -0.00018 -2.08464 D15 -0.02519 -0.00000 -0.00020 0.00005 -0.00014 -0.02534 D16 -0.00510 -0.00001 0.00022 -0.00027 -0.00005 -0.00514 D17 -3.13932 -0.00000 0.00025 -0.00017 0.00009 -3.13923 D18 -3.10602 0.00000 0.00027 0.00009 0.00036 -3.10566 D19 0.04295 0.00000 0.00030 0.00020 0.00049 0.04344 D20 -0.00785 -0.00000 -0.00042 0.00008 -0.00034 -0.00819 D21 -3.12329 -0.00001 -0.00050 -0.00021 -0.00071 -3.12400 D22 0.00482 0.00000 0.00047 0.00007 0.00054 0.00536 D23 -3.13675 0.00000 -0.00074 0.00008 -0.00066 -3.13741 D24 0.00529 -0.00001 0.00038 -0.00045 -0.00008 0.00522 D25 -3.14117 -0.00000 0.00005 -0.00010 -0.00004 -3.14121 D26 0.00772 0.00000 0.00001 -0.00001 -0.00000 0.00772 D27 3.14158 -0.00000 -0.00002 -0.00012 -0.00014 3.14145 D28 -0.00824 0.00000 -0.00025 0.00030 0.00005 -0.00819 D29 3.13833 -0.00000 0.00008 -0.00007 0.00002 3.13835 D30 -0.92338 -0.00000 0.00053 -0.00017 0.00036 -0.92302 D31 1.24538 -0.00001 0.00073 -0.00026 0.00047 1.24585 D32 -2.98967 -0.00000 0.00055 -0.00018 0.00036 -2.98930 D33 -2.99412 0.00001 0.00054 -0.00009 0.00045 -2.99367 D34 -0.82536 0.00000 0.00074 -0.00017 0.00057 -0.82479 D35 1.22278 0.00001 0.00056 -0.00010 0.00046 1.22323 D36 1.17316 -0.00000 0.00057 -0.00022 0.00035 1.17351 D37 -2.94126 -0.00001 0.00076 -0.00030 0.00046 -2.94080 D38 -0.89312 -0.00001 0.00058 -0.00023 0.00035 -0.89277 D39 1.16619 -0.00001 0.00013 -0.00006 0.00007 1.16626 D40 -0.91846 0.00000 0.00008 -0.00002 0.00006 -0.91840 D41 -3.01939 -0.00000 0.00010 -0.00004 0.00005 -3.01933 D42 -3.06560 -0.00000 0.00010 -0.00012 -0.00002 -3.06561 D43 1.13294 0.00001 0.00005 -0.00008 -0.00003 1.13291 D44 -0.96798 0.00000 0.00007 -0.00010 -0.00003 -0.96802 D45 -0.95920 -0.00001 0.00014 -0.00002 0.00011 -0.95909 D46 -3.04385 -0.00000 0.00009 0.00001 0.00010 -3.04375 D47 1.13841 -0.00001 0.00010 -0.00000 0.00010 1.13851 D48 -3.09565 0.00000 0.00012 -0.00014 -0.00002 -3.09567 D49 0.04959 0.00001 -0.00011 0.00001 -0.00011 0.04949 D50 1.12679 -0.00000 0.00009 -0.00004 0.00004 1.12683 D51 -2.01115 0.00000 -0.00014 0.00010 -0.00004 -2.01120 D52 -0.98604 -0.00001 0.00013 -0.00024 -0.00012 -0.98616 D53 2.15921 -0.00000 -0.00010 -0.00010 -0.00020 2.15900 D54 1.12716 0.00000 0.00063 0.00003 0.00066 1.12782 D55 -0.97538 -0.00000 0.00067 0.00006 0.00073 -0.97464 D56 -3.06405 -0.00000 0.00071 0.00003 0.00074 -3.06331 D57 -1.06925 0.00001 0.00043 0.00012 0.00054 -1.06871 D58 3.11139 0.00000 0.00047 0.00015 0.00062 3.11201 D59 1.02272 0.00000 0.00051 0.00012 0.00062 1.02334 D60 -3.11696 -0.00000 0.00058 0.00007 0.00065 -3.11631 D61 1.06368 -0.00000 0.00062 0.00010 0.00072 1.06441 D62 -1.02499 -0.00001 0.00066 0.00007 0.00073 -1.02426 D63 1.92287 -0.00001 0.00008 -0.00016 -0.00008 1.92279 D64 -1.24663 -0.00000 0.00017 0.00015 0.00031 -1.24631 D65 -2.17991 -0.00001 0.00027 -0.00030 -0.00003 -2.17994 D66 0.93377 -0.00000 0.00036 0.00000 0.00036 0.93414 D67 -0.11508 -0.00001 0.00021 -0.00026 -0.00005 -0.11513 D68 2.99861 -0.00000 0.00030 0.00005 0.00035 2.99895 D69 -0.00191 -0.00000 -0.00017 -0.00005 -0.00023 -0.00214 D70 3.14048 0.00000 -0.00021 0.00004 -0.00017 3.14031 D71 3.13617 -0.00001 0.00005 -0.00019 -0.00014 3.13603 D72 -0.00462 -0.00000 0.00001 -0.00010 -0.00008 -0.00470 D73 -3.14127 -0.00000 0.00019 -0.00004 0.00016 -3.14112 D74 0.00862 -0.00000 0.00017 -0.00003 0.00014 0.00877 D75 0.00374 0.00000 -0.00002 0.00010 0.00007 0.00381 D76 -3.12955 0.00000 -0.00004 0.00010 0.00006 -3.12949 D77 -3.13871 0.00000 -0.00004 0.00012 0.00008 -3.13863 D78 0.00290 0.00000 -0.00004 0.00009 0.00004 0.00295 D79 0.00210 -0.00000 -0.00001 0.00003 0.00002 0.00212 D80 -3.13948 -0.00000 -0.00001 -0.00000 -0.00001 -3.13949 D81 -0.00047 -0.00000 0.00003 -0.00003 -0.00001 -0.00048 D82 -3.14081 -0.00000 0.00001 -0.00003 -0.00002 -3.14084 D83 3.13265 -0.00000 0.00004 -0.00003 0.00001 3.13266 D84 -0.00769 -0.00000 0.00003 -0.00004 -0.00001 -0.00770 D85 0.00047 -0.00000 -0.00030 -0.00018 -0.00048 -0.00001 D86 3.14025 -0.00000 -0.00276 -0.00002 -0.00278 3.13747 D87 -3.14115 -0.00000 0.00101 -0.00019 0.00082 -3.14033 D88 -0.00137 0.00000 -0.00144 -0.00003 -0.00147 -0.00285 D89 -3.10618 -0.00000 -0.02065 -0.00004 -0.02069 -3.12687 D90 0.03584 -0.00000 -0.02067 0.00001 -0.02066 0.01519 D91 0.03544 -0.00000 -0.02202 -0.00003 -0.02204 0.01340 D92 -3.10573 -0.00001 -0.02203 0.00002 -0.02201 -3.12774 D93 -3.14147 -0.00000 0.00001 -0.00000 0.00001 -3.14146 D94 0.00151 0.00000 0.00001 0.00004 0.00005 0.00157 D95 0.00011 -0.00000 0.00001 0.00003 0.00004 0.00015 D96 -3.14010 0.00000 0.00001 0.00008 0.00009 -3.14001 D97 3.14070 0.00000 -0.00002 0.00000 -0.00002 3.14068 D98 -0.00229 0.00000 -0.00002 -0.00004 -0.00006 -0.00235 D99 -0.00212 0.00000 -0.00001 0.00001 0.00000 -0.00212 D100 3.13807 -0.00000 -0.00000 -0.00004 -0.00004 3.13803 D101 -3.14016 -0.00000 -0.00122 0.00003 -0.00118 -3.14134 D102 0.00398 -0.00000 -0.00284 0.00007 -0.00277 0.00121 D103 0.00101 -0.00000 -0.00120 -0.00001 -0.00122 -0.00021 D104 -3.13804 -0.00000 -0.00283 0.00002 -0.00280 -3.14084 D105 3.14053 0.00000 0.00103 -0.00005 0.00098 3.14151 D106 0.00014 0.00000 0.00076 -0.00004 0.00072 0.00086 D107 -0.00065 0.00000 0.00102 -0.00000 0.00102 0.00037 D108 -3.14103 -0.00000 0.00074 0.00001 0.00075 -3.14028 D109 -0.00068 -0.00000 0.00057 0.00003 0.00059 -0.00009 D110 -3.14104 0.00000 -0.00020 0.00001 -0.00018 -3.14123 D111 3.13841 0.00000 0.00216 -0.00001 0.00215 3.14056 D112 -0.00195 0.00000 0.00140 -0.00002 0.00138 -0.00057 D113 -0.00004 -0.00000 -0.00020 0.00001 -0.00019 -0.00023 D114 -3.14107 -0.00000 -0.00046 0.00001 -0.00045 -3.14153 D115 3.14033 0.00000 0.00008 -0.00000 0.00008 3.14041 D116 -0.00070 0.00000 -0.00018 0.00000 -0.00018 -0.00089 D117 -0.00002 0.00000 0.00028 -0.00002 0.00026 0.00023 D118 -3.14134 0.00000 -0.00011 -0.00002 -0.00013 -3.14147 D119 3.14034 0.00000 0.00104 -0.00001 0.00103 3.14137 D120 -0.00098 0.00000 0.00065 -0.00001 0.00065 -0.00033 D121 0.00038 -0.00000 -0.00046 0.00000 -0.00045 -0.00007 D122 -3.14148 -0.00000 -0.00008 0.00000 -0.00007 -3.14155 D123 3.14142 0.00000 -0.00019 0.00000 -0.00019 3.14122 D124 -0.00045 -0.00000 0.00019 0.00000 0.00019 -0.00026 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.080326 0.000006 NO RMS Displacement 0.011962 0.000004 NO Predicted change in Energy=-2.617564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750721 -1.713100 2.557937 2 9 0 -3.562969 -1.135234 1.729215 3 9 0 -7.001399 -1.087031 -1.438422 4 8 0 -0.865012 0.292936 -1.252595 5 7 0 -2.131181 2.031226 0.740374 6 7 0 1.549963 -1.020786 0.226649 7 7 0 -1.828932 2.738348 -0.368726 8 7 0 -3.508073 3.731389 0.757629 9 7 0 8.656000 0.922976 -1.674113 10 6 0 -1.554508 -0.209132 -0.136697 11 6 0 -0.884950 -1.562835 0.253553 12 6 0 -1.431232 0.797056 1.030318 13 6 0 -3.030332 -0.450967 -0.476051 14 6 0 -0.803825 -2.507624 -0.946694 15 6 0 0.479103 -1.386053 0.863689 16 6 0 -3.962223 -0.897729 0.461378 17 6 0 -3.509488 -0.232002 -1.769053 18 6 0 2.650138 -0.969324 1.052323 19 6 0 -5.297591 -1.118973 0.169917 20 6 0 -4.841404 -0.440248 -2.112757 21 6 0 -3.133748 2.633789 1.395698 22 6 0 2.402016 -1.314270 2.357912 23 6 0 -5.714255 -0.880699 -1.130902 24 6 0 3.946483 -0.566947 0.488743 25 6 0 -2.684575 3.745704 -0.315193 26 6 0 5.108043 -0.511671 1.273616 27 6 0 4.033272 -0.226999 -0.869081 28 6 0 6.319548 -0.129742 0.723368 29 6 0 5.239938 0.156519 -1.431119 30 6 0 6.392555 0.207331 -0.636005 31 6 0 7.640295 0.601845 -1.208280 32 1 0 -1.526452 -2.014128 1.016662 33 1 0 -0.373621 1.026565 1.183817 34 1 0 -1.847356 0.391574 1.952499 35 1 0 -0.147990 -2.091305 -1.712758 36 1 0 -1.795039 -2.666377 -1.379056 37 1 0 -0.405538 -3.476266 -0.633995 38 1 0 -1.065590 1.247087 -1.308552 39 1 0 -2.803718 0.104489 -2.520105 40 1 0 -5.984217 -1.464729 0.933369 41 1 0 -5.200945 -0.267181 -3.120777 42 1 0 -3.546236 2.249169 2.318157 43 1 0 3.084978 -1.358272 3.194177 44 1 0 -2.705401 4.513333 -1.076702 45 1 0 5.072825 -0.769429 2.326864 46 1 0 3.136167 -0.268143 -1.476287 47 1 0 7.211470 -0.090834 1.339457 48 1 0 5.295880 0.417506 -2.482631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430421 0.000000 3 F 8.744038 4.675366 0.000000 4 O 4.599448 4.267298 6.292383 0.000000 5 N 5.062496 3.613073 6.179781 2.932023 0.000000 6 N 2.559881 5.330373 8.712212 3.121879 4.809315 7 N 5.919067 4.734225 6.521671 2.773158 1.349621 8 N 7.142891 4.962964 6.343748 4.780139 2.187850 9 N 9.346260 12.849984 15.787647 9.551141 11.109511 10 C 3.851890 2.893651 5.668670 1.404530 2.474067 11 C 2.829873 3.087428 6.363970 2.390139 3.835017 12 C 3.659975 2.960829 6.377399 2.405500 1.448162 13 C 5.009434 2.369625 4.135227 2.417648 2.906792 14 C 3.915395 4.081276 6.377287 2.817881 5.020878 15 C 1.746772 4.141303 7.832434 3.017334 4.301928 16 C 5.222282 1.350268 3.589104 3.734715 3.465447 17 C 6.250270 3.613387 3.610240 2.745094 3.649541 18 C 2.535322 6.252072 9.968441 4.388875 5.653461 19 C 6.529756 2.332507 2.343232 4.864647 4.502813 20 C 7.396445 4.108303 2.353430 4.133900 4.646918 21 C 5.944354 3.808018 6.069223 4.200025 1.340774 22 C 1.710512 6.000697 10.143372 5.127606 5.861625 23 C 7.489749 3.587908 1.339359 4.990730 4.981907 24 C 3.975943 7.632404 11.128368 5.188655 6.614516 25 C 7.060784 5.364209 6.576621 4.013868 2.088038 26 C 4.698847 8.705335 12.422752 6.535023 7.691361 27 C 4.972735 8.079537 11.082769 4.940709 6.759468 28 C 6.073261 9.984332 13.529130 7.463309 8.722665 29 C 6.289762 9.441796 12.304340 6.109083 7.909696 30 C 6.761628 10.320330 13.480254 7.284215 8.824686 31 C 8.185938 11.711509 14.740572 8.511030 10.065889 32 H 2.766164 2.329719 6.071408 3.302964 4.099624 33 H 3.264677 3.891372 7.434438 2.591482 2.072438 34 H 3.397972 2.307451 6.344192 3.353707 2.058703 35 H 4.380589 4.941997 6.932030 2.531892 5.190969 36 H 4.784302 3.889900 5.440959 3.104590 5.164537 37 H 3.825456 4.586346 7.061227 3.847163 5.932891 38 H 5.197252 4.597868 6.379561 0.976610 2.438945 39 H 6.459425 4.491113 4.495585 2.323935 3.846471 40 H 6.932553 2.569898 2.608200 5.837300 5.206230 41 H 8.352294 5.192197 2.596941 4.754383 5.441931 42 H 5.849865 3.435305 6.097562 4.875047 2.130559 43 H 2.445294 6.811099 11.102682 6.172738 6.687164 44 H 7.995239 6.365132 7.067568 4.607572 3.129273 45 H 4.429954 8.664176 12.651685 7.014204 7.890394 46 H 4.904407 7.477000 10.170657 4.046515 6.160003 47 H 6.771832 10.831954 14.516013 8.490911 9.599331 48 H 7.113738 9.931257 12.432902 6.283717 8.255488 6 7 8 9 10 6 N 0.000000 7 N 5.089449 0.000000 8 N 6.960520 2.252625 0.000000 9 N 7.608342 10.720700 12.718696 0.000000 10 C 3.229325 2.969307 4.488200 10.387482 0.000000 11 C 2.494662 4.447304 5.929897 10.046137 1.559845 12 C 3.583009 2.425718 3.605266 10.444235 1.545812 13 C 4.668789 3.409782 4.386605 11.827656 1.533527 14 C 3.021215 5.376348 7.010203 10.088927 2.550036 15 C 1.298453 4.884318 6.488223 8.867565 2.553720 16 C 5.518553 4.296633 4.660767 12.926517 2.574675 17 C 5.495730 3.688924 4.700275 12.220560 2.546970 18 C 1.376507 5.985673 7.752877 6.861825 4.435167 19 C 6.848493 5.215425 5.203248 14.222261 3.864259 20 C 6.830770 4.713821 5.236358 13.573161 3.842124 21 C 6.054729 2.196968 1.323623 12.302389 3.595057 22 C 2.313960 6.462135 7.934024 7.770123 4.806089 23 C 7.391307 5.364154 5.450242 14.493189 4.329312 24 C 2.453156 6.709370 8.609205 5.392344 5.547982 25 C 6.398776 1.322783 1.352516 11.765335 4.116994 26 C 3.743698 7.834637 9.618069 4.830665 6.816898 27 C 2.827994 6.588557 8.671039 4.831162 5.635600 28 C 4.877461 8.707257 10.558960 3.509294 7.921285 29 C 4.213093 7.600227 9.700413 3.509414 6.926306 30 C 5.069827 8.606413 10.601115 2.590946 7.973616 31 C 6.464062 9.743498 11.744997 1.162662 9.292490 32 H 3.327939 4.959518 6.083164 10.933855 2.142203 33 H 2.967826 2.731029 4.162031 9.471671 2.159907 34 H 4.063876 3.300874 3.916639 11.124531 2.193478 35 H 2.791121 5.287489 7.162174 9.305785 2.829282 36 H 4.058977 5.498452 6.959261 11.054173 2.763940 37 H 3.254853 6.381054 7.969481 10.126532 3.498800 38 H 3.786979 1.920891 4.050504 9.733858 1.932061 39 H 5.269292 3.537775 4.939034 11.520015 2.709154 40 H 7.580264 6.052082 5.758629 15.061077 4.726932 41 H 7.572843 5.289373 5.822062 13.982999 4.712177 42 H 6.406111 3.226107 2.152598 12.907036 4.004564 43 H 3.358034 7.322779 8.678119 7.742133 5.825811 44 H 7.101642 2.102379 2.149532 11.930172 4.950741 45 H 4.109093 8.197863 9.815889 5.631269 7.092574 46 H 2.445916 5.909137 8.070475 5.650350 4.878567 47 H 5.844297 9.625540 11.395460 3.492290 8.890185 48 H 4.841568 7.785746 9.949407 3.492794 7.268004 11 12 13 14 15 11 C 0.000000 12 C 2.543790 0.000000 13 C 2.524132 2.526625 0.000000 14 C 1.529641 3.901682 3.067357 0.000000 15 C 1.504711 2.905702 3.871101 2.486224 0.000000 16 C 3.155181 3.098694 1.395274 3.814433 4.486166 17 C 3.570750 3.635187 1.396205 3.629785 4.916504 18 C 3.672483 4.447264 5.905283 4.276949 2.218702 19 C 4.435698 4.400022 2.450300 4.834160 5.824332 20 C 4.744803 4.799908 2.441086 4.683565 6.169406 21 C 4.896247 2.530939 3.609689 6.111421 5.430916 22 C 3.910787 4.573182 6.187653 4.756252 2.436279 23 C 5.069932 5.082324 2.795879 5.176208 6.526212 24 C 4.938608 5.574372 7.044163 5.328427 3.582492 25 C 5.634067 3.475025 4.213961 6.560497 6.142764 26 C 6.169395 6.673385 8.324553 6.622974 4.728602 27 C 5.218589 5.875135 7.078075 5.348345 4.120439 28 C 7.360656 7.812026 9.431970 7.693235 5.975685 29 C 6.580922 7.139570 8.347369 6.622643 5.505563 30 C 7.542339 8.020975 9.447209 7.697753 6.305305 31 C 8.916422 9.345695 10.747412 9.002244 7.715405 32 H 1.094315 2.812829 2.633120 2.149533 2.107161 33 H 2.798542 1.093058 3.463579 4.149053 2.578827 34 H 2.762672 1.089950 2.829693 4.230794 3.123760 35 H 2.165357 4.184950 3.539499 1.091007 2.743849 36 H 2.170595 4.234714 2.692473 1.092998 3.441054 37 H 2.163053 4.699283 4.008357 1.093015 2.719308 38 H 3.220010 2.409675 2.727024 3.781180 3.746750 39 H 3.762289 3.868962 2.130267 3.646687 4.944561 40 H 5.145318 5.084756 3.426311 5.608807 6.464174 41 H 5.629622 5.707446 3.426356 5.392670 7.027858 42 H 5.086886 2.870611 3.919756 6.388047 5.615485 43 H 4.944638 5.451961 7.189632 5.795741 3.496074 44 H 6.481006 4.457999 5.011051 7.275076 6.979179 45 H 6.357923 6.814518 8.580147 6.947843 4.860390 46 H 4.564861 5.317786 6.249769 4.562815 3.712843 47 H 8.300480 8.693687 10.407703 8.678267 6.872315 48 H 7.043515 7.598612 8.608508 6.936994 6.136125 16 17 18 19 20 16 C 0.000000 17 C 2.371283 0.000000 18 C 6.639100 6.815041 0.000000 19 C 1.384597 2.782739 7.997964 0.000000 20 C 2.758337 1.391222 8.149899 2.424743 0.000000 21 C 3.745790 4.285975 6.823024 4.501997 4.967399 22 C 6.653862 7.290338 1.372995 8.006836 8.556748 23 C 2.367544 2.385171 8.645079 1.386547 1.385607 24 C 7.915668 7.797521 1.469708 9.266029 9.165741 25 C 4.878208 4.314665 7.249879 5.543309 5.040372 26 C 9.114740 9.143188 2.509923 10.481612 10.510191 27 C 8.133139 7.596263 2.481109 9.430809 8.963932 28 C 10.313741 10.140639 3.778582 11.672309 11.519846 29 C 9.453716 8.764565 3.760594 10.734510 10.121966 30 C 10.471238 9.976335 4.270908 11.792715 11.349096 31 C 11.817567 11.194973 5.699173 13.124387 12.557740 32 H 2.736360 3.855984 4.305437 3.967338 4.822787 33 H 4.135564 4.487437 3.625463 5.465968 5.742824 34 H 2.891091 4.123284 4.784329 4.166951 5.116890 35 H 4.549710 3.841854 4.090726 5.568509 4.991405 36 H 3.348432 3.002934 5.343332 4.130575 3.843735 37 H 4.527549 4.631211 4.297159 5.489562 5.575038 38 H 4.015392 2.893510 4.928777 5.068920 4.213148 39 H 3.351986 1.084166 6.607560 3.866844 2.148216 40 H 2.152376 3.866132 8.649373 1.083448 3.410933 41 H 3.842377 2.165508 8.918928 3.400524 1.084125 42 H 3.677450 4.781510 7.096202 4.361944 5.342605 43 H 7.572538 8.330013 2.219889 8.914645 9.582998 44 H 5.764103 4.862521 7.954500 6.324269 5.493076 45 H 9.226515 9.524781 2.744782 10.598120 10.867867 46 H 7.384989 6.652199 2.668660 8.634940 8.004771 47 H 11.237148 11.163408 4.654024 12.605614 12.542393 48 H 9.803545 8.858078 4.628083 11.028074 10.180229 21 22 23 24 25 21 C 0.000000 22 C 6.867147 0.000000 23 C 5.039281 8.844979 0.000000 24 C 7.822848 2.537255 9.800589 0.000000 25 C 2.089320 7.656516 5.589986 7.950862 0.000000 26 C 8.822468 3.023647 11.092340 1.402962 9.020779 27 C 8.042357 3.775797 9.772930 1.402421 7.824234 28 C 9.871875 4.407028 12.198961 2.424383 9.857581 29 C 9.178582 4.957194 11.007283 2.425345 8.770715 30 C 10.038225 5.215669 12.165672 2.801398 9.747681 31 C 11.268961 6.620331 13.436812 4.229682 10.829791 32 H 4.932565 4.209705 4.840907 5.685600 6.024180 33 H 3.200994 3.816041 6.125190 4.656792 3.870562 34 H 2.644307 4.596893 5.106755 6.052265 4.134434 35 H 6.395605 4.865868 5.726030 4.892340 6.515990 36 H 6.130510 5.780000 4.313986 6.392289 6.560325 37 H 6.992536 4.637682 5.930123 5.353948 7.579742 38 H 3.676029 5.659311 5.115576 5.625110 3.138624 39 H 4.673306 7.273760 3.372196 7.420863 4.258436 40 H 5.013658 8.507694 2.162217 9.981107 6.292468 41 H 5.752172 9.429606 2.144643 9.838391 5.505150 42 H 1.081207 6.934074 5.137352 8.210853 3.149065 43 H 7.605500 1.080608 9.816358 2.947501 8.464868 44 H 3.135112 8.476039 6.176708 8.515129 1.081473 45 H 8.932905 2.725993 11.328266 2.165256 9.356503 46 H 7.482068 4.041589 8.878315 2.146448 7.165204 47 H 10.698143 5.066052 13.183357 3.407424 10.741908 48 H 9.540019 5.899522 11.168508 3.408678 8.914165 26 27 28 29 30 26 C 0.000000 27 C 2.413984 0.000000 28 C 1.384336 2.787904 0.000000 29 C 2.789169 1.385285 2.426792 0.000000 30 C 2.411138 2.410224 1.402442 1.401183 0.000000 31 C 3.716454 3.716537 2.451705 2.451466 1.428284 32 H 6.807343 6.136806 8.074444 7.515808 8.389092 33 H 5.694109 5.020610 6.807905 6.253552 7.054363 34 H 7.046581 6.551773 8.275315 7.857089 8.638890 35 H 6.248165 4.655146 7.184113 5.844810 7.015829 36 H 7.702725 6.338758 8.757924 7.580393 8.709020 37 H 6.544263 5.506000 7.633376 6.760468 7.731944 38 H 6.919145 5.325830 7.782327 6.400316 7.560247 39 H 8.795904 7.041321 9.685502 8.117203 9.387856 40 H 11.138326 10.253335 12.377758 11.584511 12.587422 41 H 11.209180 9.504869 12.145703 10.585202 11.866276 42 H 9.143843 8.587133 10.273085 9.779218 10.567675 43 H 2.915146 4.323090 4.251661 5.322763 5.297308 44 H 9.582513 8.241576 10.307671 9.068398 10.075151 45 H 1.084901 3.404257 2.129487 3.873982 3.387379 46 H 3.392575 1.084061 3.871892 2.146678 3.396500 47 H 2.146123 3.872611 1.084714 3.409430 2.159160 48 H 3.874022 2.147815 3.409664 1.084860 2.157985 31 32 33 34 35 31 C 0.000000 32 H 9.788919 0.000000 33 H 8.374089 3.256190 0.000000 34 H 10.002512 2.601186 1.779319 0.000000 35 H 8.256206 3.058734 4.261710 4.742008 0.000000 36 H 9.986790 2.497406 4.714506 4.522506 1.776186 37 H 9.038596 2.473654 4.856022 4.871239 1.774311 38 H 8.730339 4.031692 2.596027 3.460854 3.485719 39 H 10.537820 4.316094 4.524890 4.582709 3.539238 40 H 13.945777 4.492265 6.143944 4.647376 6.438643 41 H 13.011929 5.802770 6.595936 6.117079 5.553585 42 H 11.844320 4.893784 3.584268 2.543730 6.829061 43 H 6.631335 5.141693 4.657350 5.378814 5.921777 44 H 11.061214 6.955561 4.764944 5.186636 7.110989 45 H 4.579250 6.842248 5.847728 7.026876 6.732222 46 H 4.595201 5.568058 4.590320 6.085006 3.763712 47 H 2.674820 8.952906 7.668533 9.092351 8.214594 48 H 2.674740 8.043762 6.779162 8.408142 6.043389 36 37 38 39 40 36 H 0.000000 37 H 1.772499 0.000000 38 H 3.981491 4.816717 0.000000 39 H 3.161822 4.704305 2.407172 0.000000 40 H 4.933606 6.133887 6.047565 4.950201 0.000000 41 H 4.515521 6.283172 4.762177 2.499129 4.299271 42 H 6.395207 7.166575 4.506750 5.344133 4.653431 43 H 6.814703 5.596830 6.655050 8.334832 9.347346 44 H 7.243508 8.325806 3.662116 4.640149 7.108322 45 H 8.031178 6.790148 7.413685 9.289605 11.166174 46 H 5.484321 4.852338 4.469768 6.042404 9.508925 47 H 9.754022 8.565889 8.792707 10.734912 13.273230 48 H 7.810848 7.147383 6.521883 8.105730 11.935344 41 42 43 44 45 41 H 0.000000 42 H 6.217080 0.000000 43 H 10.475002 7.599609 0.000000 44 H 5.767088 4.166354 9.286799 0.000000 45 H 11.639562 9.132373 2.247333 9.999631 0.000000 46 H 8.497753 8.086358 4.796273 7.559504 4.297195 47 H 13.190634 11.052679 4.698331 11.197343 2.451380 48 H 10.538471 10.226709 6.345678 9.097963 4.958811 46 47 48 46 H 0.000000 47 H 4.956606 0.000000 48 H 2.479355 4.305375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759176 0.0623772 0.0596439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4544833531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000041 -0.000598 0.000184 Rot= 1.000000 -0.000396 -0.000038 0.000063 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2469 689. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 812 236. Error on total polarization charges = 0.01058 SCF Done: E(RPBE1PBE) = -1793.75107066 A.U. after 8 cycles NFock= 8 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 0.000034143 -0.000003198 0.000067136 2 9 0.000015363 -0.000005787 0.000015398 3 9 0.000028790 0.000005996 0.000002209 4 8 -0.000031735 0.000034458 0.000040507 5 7 0.000045713 -0.000003847 -0.000052118 6 7 -0.000031303 -0.000017272 -0.000031475 7 7 -0.000027749 -0.000015776 0.000025681 8 7 -0.000028798 0.000017531 0.000038735 9 7 0.000021636 0.000009711 -0.000009061 10 6 -0.000024012 0.000041441 -0.000055367 11 6 0.000009325 -0.000028352 -0.000010555 12 6 -0.000010177 -0.000009671 0.000034160 13 6 0.000032003 -0.000011536 0.000100729 14 6 -0.000000715 0.000033301 0.000020827 15 6 -0.000010921 0.000005564 -0.000064283 16 6 0.000017960 0.000022579 -0.000074785 17 6 -0.000017034 -0.000003315 -0.000021356 18 6 0.000036192 0.000010907 0.000020227 19 6 -0.000003390 -0.000004889 -0.000006540 20 6 0.000047388 0.000017384 -0.000010275 21 6 -0.000028684 0.000020777 0.000008170 22 6 -0.000007732 -0.000003435 -0.000028253 23 6 -0.000062384 -0.000020975 0.000024740 24 6 -0.000010892 0.000004664 -0.000012549 25 6 0.000040360 -0.000023230 -0.000023413 26 6 -0.000026422 -0.000020426 0.000015760 27 6 -0.000002977 -0.000014846 0.000052682 28 6 0.000050174 0.000021862 -0.000039796 29 6 -0.000003015 0.000010462 -0.000032549 30 6 -0.000014178 -0.000009175 0.000035757 31 6 -0.000015212 -0.000007041 0.000007882 32 1 -0.000020804 -0.000002168 -0.000005148 33 1 0.000001151 -0.000006664 -0.000006447 34 1 0.000004725 -0.000000074 0.000001809 35 1 0.000002090 -0.000001492 -0.000005269 36 1 0.000000028 -0.000004138 -0.000006028 37 1 0.000007098 -0.000000962 -0.000002513 38 1 0.000009951 -0.000028764 -0.000002069 39 1 -0.000010791 0.000002998 -0.000007562 40 1 -0.000001409 0.000001428 -0.000006757 41 1 0.000000019 0.000002807 0.000003296 42 1 0.000009915 -0.000022625 -0.000002193 43 1 0.000014820 0.000007996 0.000000072 44 1 -0.000002388 0.000002715 0.000009206 45 1 -0.000041466 -0.000012432 -0.000006027 46 1 0.000001827 0.000005589 -0.000006507 47 1 -0.000003100 0.000000989 -0.000009956 48 1 0.000006615 0.000000932 0.000013868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100729 RMS 0.000024575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078686 RMS 0.000016357 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 7.87D-08 DEPred=-2.62D-07 R=-3.01D-01 Trust test=-3.01D-01 RLast= 4.34D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00024 0.00211 0.00356 0.00431 0.00517 Eigenvalues --- 0.00715 0.00995 0.01156 0.01330 0.01510 Eigenvalues --- 0.01740 0.01792 0.01926 0.01995 0.02062 Eigenvalues --- 0.02073 0.02136 0.02141 0.02166 0.02180 Eigenvalues --- 0.02182 0.02193 0.02210 0.02216 0.02224 Eigenvalues --- 0.02239 0.02247 0.02269 0.02276 0.02286 Eigenvalues --- 0.02386 0.02491 0.02523 0.02918 0.03861 Eigenvalues --- 0.04698 0.04830 0.04953 0.05230 0.05616 Eigenvalues --- 0.05659 0.05719 0.05815 0.06215 0.06612 Eigenvalues --- 0.06859 0.08088 0.08758 0.09371 0.11859 Eigenvalues --- 0.12669 0.15554 0.15841 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16011 0.16025 Eigenvalues --- 0.16062 0.16206 0.16311 0.16754 0.17063 Eigenvalues --- 0.17887 0.18416 0.19157 0.22016 0.22158 Eigenvalues --- 0.22433 0.22723 0.23244 0.23508 0.24031 Eigenvalues --- 0.24301 0.24593 0.24967 0.25005 0.25016 Eigenvalues --- 0.25032 0.25369 0.25665 0.26162 0.26317 Eigenvalues --- 0.27495 0.27829 0.28584 0.29469 0.31661 Eigenvalues --- 0.32153 0.33790 0.34080 0.34440 0.34474 Eigenvalues --- 0.34514 0.34730 0.34820 0.35094 0.35248 Eigenvalues --- 0.35406 0.35417 0.35440 0.35493 0.35505 Eigenvalues --- 0.35598 0.35768 0.35863 0.36004 0.36664 Eigenvalues --- 0.37207 0.41187 0.41898 0.42167 0.42817 Eigenvalues --- 0.42964 0.44009 0.44429 0.45986 0.46567 Eigenvalues --- 0.46769 0.47288 0.47629 0.47708 0.47932 Eigenvalues --- 0.48368 0.48699 0.49060 0.52483 0.53029 Eigenvalues --- 0.53517 0.56162 0.56944 0.60384 0.61776 Eigenvalues --- 0.65064 0.70126 1.27390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.10333588D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62643 -0.56646 -0.58820 -1.41562 1.94385 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02423001 RMS(Int)= 0.00028130 Iteration 2 RMS(Cart)= 0.00047186 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30092 0.00007 0.00033 0.00002 0.00035 3.30127 R2 3.23240 -0.00002 0.00011 -0.00004 0.00007 3.23247 R3 2.55164 0.00002 0.00009 -0.00001 0.00008 2.55172 R4 2.53102 -0.00003 -0.00010 0.00001 -0.00009 2.53093 R5 2.65418 -0.00004 -0.00010 0.00001 -0.00009 2.65408 R6 1.84553 -0.00003 -0.00005 -0.00000 -0.00005 1.84547 R7 2.55041 -0.00004 -0.00009 -0.00001 -0.00010 2.55032 R8 2.73663 -0.00002 -0.00002 0.00001 -0.00002 2.73661 R9 2.53369 0.00002 0.00007 -0.00000 0.00007 2.53377 R10 2.45372 0.00000 -0.00003 0.00000 -0.00003 2.45369 R11 2.60122 0.00003 -0.00009 0.00004 -0.00005 2.60117 R12 2.49970 -0.00001 -0.00003 -0.00001 -0.00004 2.49966 R13 2.50129 0.00000 -0.00003 0.00001 -0.00002 2.50126 R14 2.55589 0.00004 0.00007 0.00003 0.00009 2.55598 R15 2.19711 0.00002 0.00000 0.00001 0.00001 2.19713 R16 2.94768 0.00001 0.00011 0.00003 0.00013 2.94781 R17 2.92116 -0.00002 -0.00001 -0.00000 -0.00001 2.92115 R18 2.89795 -0.00005 -0.00017 0.00001 -0.00016 2.89778 R19 2.89060 -0.00003 -0.00008 -0.00000 -0.00008 2.89052 R20 2.84349 -0.00001 -0.00005 0.00001 -0.00004 2.84345 R21 2.06796 0.00001 0.00004 -0.00001 0.00002 2.06798 R22 2.06558 -0.00000 0.00001 -0.00000 0.00001 2.06559 R23 2.05971 -0.00000 -0.00000 -0.00001 -0.00001 2.05970 R24 2.63669 -0.00005 -0.00014 -0.00001 -0.00014 2.63654 R25 2.63844 0.00003 0.00008 0.00002 0.00010 2.63854 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06547 0.00000 -0.00001 -0.00000 -0.00001 2.06546 R28 2.06550 0.00000 0.00001 0.00000 0.00001 2.06551 R29 2.61651 0.00001 0.00003 0.00001 0.00004 2.61654 R30 2.62903 -0.00002 -0.00007 -0.00001 -0.00008 2.62895 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00001 2.04877 R32 2.59458 -0.00003 -0.00008 -0.00001 -0.00009 2.59450 R33 2.77735 -0.00004 -0.00019 0.00001 -0.00018 2.77717 R34 2.62019 -0.00001 -0.00003 -0.00001 -0.00003 2.62016 R35 2.04742 -0.00000 -0.00001 0.00000 -0.00001 2.04741 R36 2.61842 0.00003 0.00008 0.00001 0.00009 2.61851 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04205 0.00001 0.00011 -0.00000 0.00010 2.04215 R40 2.65121 -0.00003 -0.00014 0.00002 -0.00012 2.65109 R41 2.65019 -0.00004 -0.00011 0.00002 -0.00008 2.65011 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00001 2.04368 R43 2.61602 0.00004 0.00009 -0.00000 0.00009 2.61610 R44 2.05017 -0.00000 -0.00002 0.00000 -0.00002 2.05015 R45 2.61781 0.00001 0.00002 -0.00000 0.00002 2.61783 R46 2.04858 0.00000 0.00009 -0.00001 0.00008 2.04866 R47 2.65023 -0.00003 -0.00006 0.00001 -0.00005 2.65018 R48 2.04981 -0.00001 -0.00000 -0.00001 -0.00001 2.04980 R49 2.64785 0.00001 0.00007 -0.00000 0.00007 2.64792 R50 2.05009 -0.00001 -0.00001 -0.00000 -0.00002 2.05007 R51 2.69907 0.00001 0.00006 -0.00001 0.00004 2.69911 A1 1.56383 -0.00001 -0.00005 0.00001 -0.00004 1.56379 A2 1.86914 0.00001 0.00002 0.00001 0.00003 1.86918 A3 2.09764 0.00001 0.00006 -0.00001 0.00006 2.09770 A4 1.91097 0.00001 -0.00002 0.00003 0.00001 1.91098 A5 2.27387 -0.00002 -0.00004 -0.00003 -0.00006 2.27380 A6 1.95561 -0.00002 -0.00006 0.00002 -0.00004 1.95557 A7 1.79352 0.00000 0.00004 -0.00002 0.00002 1.79354 A8 1.79155 -0.00002 -0.00004 -0.00001 -0.00005 1.79150 A9 1.87368 0.00002 0.00005 -0.00001 0.00004 1.87372 A10 1.90496 -0.00001 -0.00007 -0.00001 -0.00008 1.90488 A11 1.93157 0.00000 0.00004 0.00004 0.00008 1.93164 A12 1.91961 -0.00001 -0.00001 -0.00002 -0.00003 1.91958 A13 1.90880 -0.00002 -0.00017 0.00001 -0.00016 1.90863 A14 1.92459 0.00001 0.00017 -0.00001 0.00016 1.92475 A15 1.94173 0.00002 -0.00000 0.00003 0.00003 1.94175 A16 1.96992 0.00000 -0.00026 0.00002 -0.00024 1.96968 A17 1.85535 -0.00002 -0.00002 -0.00001 -0.00003 1.85532 A18 1.92054 -0.00002 -0.00018 -0.00001 -0.00019 1.92035 A19 1.90027 0.00000 0.00013 -0.00003 0.00011 1.90038 A20 1.87246 0.00002 0.00037 -0.00001 0.00036 1.87282 A21 1.94446 -0.00003 -0.00014 -0.00001 -0.00015 1.94431 A22 1.89319 0.00001 0.00004 -0.00000 0.00004 1.89323 A23 1.87750 0.00001 0.00007 -0.00001 0.00006 1.87755 A24 1.89637 -0.00000 -0.00013 0.00002 -0.00011 1.89626 A25 1.94566 0.00002 0.00015 0.00001 0.00016 1.94582 A26 1.90572 -0.00000 0.00001 -0.00001 0.00001 1.90573 A27 2.14668 0.00001 0.00011 0.00001 0.00012 2.14680 A28 2.10653 -0.00000 -0.00006 0.00001 -0.00005 2.10648 A29 2.02997 -0.00001 -0.00005 -0.00002 -0.00007 2.02990 A30 1.92532 0.00000 -0.00007 0.00004 -0.00003 1.92529 A31 1.93051 0.00001 0.00013 0.00001 0.00014 1.93065 A32 1.92007 -0.00001 -0.00004 -0.00002 -0.00005 1.92002 A33 1.89950 -0.00000 0.00005 -0.00001 0.00005 1.89955 A34 1.89653 -0.00000 -0.00008 -0.00002 -0.00009 1.89644 A35 1.89116 -0.00000 -0.00000 -0.00001 -0.00002 1.89114 A36 1.98263 -0.00000 -0.00002 -0.00002 -0.00004 1.98259 A37 2.10861 0.00002 0.00045 0.00000 0.00045 2.10906 A38 2.19166 -0.00001 -0.00044 0.00002 -0.00042 2.19124 A39 2.08252 -0.00002 -0.00007 -0.00000 -0.00007 2.08245 A40 2.04285 0.00000 -0.00000 -0.00001 -0.00002 2.04283 A41 2.15781 0.00002 0.00008 0.00002 0.00009 2.15791 A42 2.13397 0.00000 0.00000 0.00001 0.00001 2.13398 A43 2.05648 0.00001 0.00004 0.00003 0.00008 2.05655 A44 2.09271 -0.00001 -0.00004 -0.00004 -0.00008 2.09263 A45 2.00045 0.00002 0.00020 -0.00004 0.00017 2.00062 A46 2.07738 0.00006 -0.00007 -0.00001 -0.00008 2.07730 A47 2.20535 -0.00008 -0.00013 0.00005 -0.00009 2.20526 A48 2.04862 -0.00000 0.00001 -0.00001 0.00000 2.04862 A49 2.11049 0.00001 0.00003 -0.00000 0.00003 2.11052 A50 2.12408 -0.00001 -0.00004 0.00001 -0.00003 2.12405 A51 2.06645 0.00001 0.00006 -0.00000 0.00005 2.06650 A52 2.12154 -0.00000 -0.00000 -0.00001 -0.00001 2.12153 A53 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-3.01933 -0.00000 0.00028 0.00009 0.00037 -3.01896 D42 -3.06561 0.00001 0.00019 0.00008 0.00027 -3.06534 D43 1.13291 0.00001 0.00031 0.00008 0.00039 1.13330 D44 -0.96802 0.00001 0.00029 0.00006 0.00035 -0.96767 D45 -0.95909 -0.00001 0.00008 0.00007 0.00015 -0.95894 D46 -3.04375 -0.00000 0.00019 0.00007 0.00027 -3.04349 D47 1.13851 -0.00001 0.00017 0.00006 0.00023 1.13874 D48 -3.09567 0.00000 0.00009 0.00006 0.00015 -3.09552 D49 0.04949 0.00001 0.00064 0.00005 0.00069 0.05018 D50 1.12683 -0.00001 0.00011 0.00004 0.00016 1.12699 D51 -2.01120 -0.00001 0.00066 0.00003 0.00070 -2.01050 D52 -0.98616 -0.00000 0.00014 0.00006 0.00020 -0.98596 D53 2.15900 0.00000 0.00069 0.00005 0.00074 2.15974 D54 1.12782 0.00000 -0.00099 -0.00003 -0.00102 1.12680 D55 -0.97464 0.00000 -0.00110 -0.00005 -0.00115 -0.97580 D56 -3.06331 -0.00000 -0.00116 -0.00003 -0.00119 -3.06450 D57 -1.06871 0.00000 -0.00052 -0.00006 -0.00059 -1.06930 D58 3.11201 -0.00000 -0.00063 -0.00009 -0.00072 3.11129 D59 1.02334 -0.00000 -0.00068 -0.00007 -0.00075 1.02259 D60 -3.11631 -0.00000 -0.00094 -0.00004 -0.00098 -3.11729 D61 1.06441 -0.00001 -0.00104 -0.00006 -0.00111 1.06330 D62 -1.02426 -0.00001 -0.00110 -0.00004 -0.00114 -1.02541 D63 1.92279 -0.00002 -0.00138 -0.00006 -0.00144 1.92135 D64 -1.24631 -0.00002 -0.00192 -0.00010 -0.00202 -1.24833 D65 -2.17994 -0.00001 -0.00172 -0.00002 -0.00173 -2.18168 D66 0.93414 -0.00001 -0.00225 -0.00006 -0.00231 0.93183 D67 -0.11513 -0.00001 -0.00145 -0.00005 -0.00150 -0.11663 D68 2.99895 -0.00001 -0.00198 -0.00010 -0.00207 2.99688 D69 -0.00214 0.00000 0.00045 0.00004 0.00049 -0.00165 D70 3.14031 0.00001 0.00053 0.00001 0.00053 3.14085 D71 3.13603 -0.00000 -0.00008 0.00005 -0.00003 3.13600 D72 -0.00470 0.00000 0.00000 0.00001 0.00002 -0.00468 D73 -3.14112 -0.00000 -0.00049 -0.00000 -0.00049 3.14158 D74 0.00877 -0.00000 -0.00046 0.00001 -0.00045 0.00831 D75 0.00381 0.00000 0.00003 -0.00001 0.00002 0.00383 D76 -3.12949 0.00000 0.00005 -0.00000 0.00005 -3.12944 D77 -3.13863 0.00000 0.00008 -0.00004 0.00004 -3.13859 D78 0.00295 0.00000 0.00008 -0.00003 0.00006 0.00300 D79 0.00212 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D80 -3.13949 -0.00000 0.00000 0.00001 0.00001 -3.13948 D81 -0.00048 -0.00000 -0.00006 -0.00000 -0.00006 -0.00054 D82 -3.14084 -0.00000 0.00001 0.00001 0.00002 -3.14082 D83 3.13266 -0.00000 -0.00009 -0.00001 -0.00010 3.13256 D84 -0.00770 -0.00000 -0.00002 0.00000 -0.00002 -0.00772 D85 -0.00001 0.00000 0.00098 0.00005 0.00103 0.00101 D86 3.13747 0.00000 0.00571 0.00004 0.00575 -3.13997 D87 -3.14033 0.00001 -0.00170 0.00002 -0.00168 3.14118 D88 -0.00285 0.00001 0.00303 0.00002 0.00305 0.00020 D89 -3.12687 0.00001 0.04291 -0.00003 0.04288 -3.08399 D90 0.01519 0.00001 0.04279 -0.00002 0.04277 0.05796 D91 0.01340 0.00001 0.04570 -0.00000 0.04569 0.05909 D92 -3.12774 0.00000 0.04558 0.00001 0.04559 -3.08215 D93 -3.14146 -0.00000 -0.00004 0.00000 -0.00004 -3.14150 D94 0.00157 0.00000 -0.00003 -0.00001 -0.00004 0.00152 D95 0.00015 -0.00000 -0.00004 -0.00001 -0.00006 0.00010 D96 -3.14001 -0.00000 -0.00003 -0.00002 -0.00006 -3.14007 D97 3.14068 0.00000 0.00007 0.00000 0.00007 3.14076 D98 -0.00235 0.00000 0.00006 0.00001 0.00007 -0.00228 D99 -0.00212 0.00000 0.00001 -0.00001 -0.00000 -0.00212 D100 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D101 -3.14134 -0.00000 0.00242 0.00000 0.00242 -3.13892 D102 0.00121 -0.00000 0.00575 0.00003 0.00578 0.00699 D103 -0.00021 0.00000 0.00254 -0.00001 0.00253 0.00233 D104 -3.14084 0.00000 0.00587 0.00002 0.00589 -3.13495 D105 3.14151 0.00000 -0.00202 -0.00001 -0.00203 3.13948 D106 0.00086 0.00000 -0.00146 -0.00001 -0.00146 -0.00060 D107 0.00037 -0.00000 -0.00213 -0.00000 -0.00213 -0.00177 D108 -3.14028 -0.00000 -0.00157 0.00000 -0.00157 3.14133 D109 -0.00009 -0.00000 -0.00122 0.00001 -0.00120 -0.00129 D110 -3.14123 -0.00000 0.00038 0.00002 0.00040 -3.14083 D111 3.14056 -0.00000 -0.00449 -0.00002 -0.00451 3.13606 D112 -0.00057 -0.00000 -0.00289 -0.00001 -0.00291 -0.00348 D113 -0.00023 0.00000 0.00041 0.00001 0.00042 0.00019 D114 -3.14153 -0.00000 0.00095 0.00000 0.00095 -3.14058 D115 3.14041 0.00000 -0.00016 0.00000 -0.00016 3.14025 D116 -0.00089 -0.00000 0.00038 -0.00000 0.00037 -0.00052 D117 0.00023 0.00000 -0.00055 -0.00001 -0.00056 -0.00033 D118 -3.14147 0.00000 0.00026 -0.00001 0.00026 -3.14122 D119 3.14137 -0.00000 -0.00215 -0.00001 -0.00216 3.13921 D120 -0.00033 0.00000 -0.00133 -0.00001 -0.00134 -0.00168 D121 -0.00007 -0.00000 0.00095 -0.00000 0.00095 0.00088 D122 -3.14155 -0.00000 0.00014 -0.00000 0.00013 -3.14142 D123 3.14122 0.00000 0.00042 0.00000 0.00042 -3.14154 D124 -0.00026 -0.00000 -0.00040 0.00000 -0.00039 -0.00065 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.162914 0.000006 NO RMS Displacement 0.024275 0.000004 NO Predicted change in Energy=-6.938095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751139 -1.699215 2.566718 2 9 0 -3.565027 -1.128734 1.731657 3 9 0 -6.998348 -1.096169 -1.441772 4 8 0 -0.863369 0.289264 -1.251517 5 7 0 -2.133142 2.033847 0.733471 6 7 0 1.550227 -1.020974 0.231114 7 7 0 -1.830240 2.736990 -0.377915 8 7 0 -3.510946 3.733366 0.743217 9 7 0 8.653256 0.925349 -1.677306 10 6 0 -1.554224 -0.209165 -0.134891 11 6 0 -0.884717 -1.561315 0.261074 12 6 0 -1.432827 0.801158 1.028737 13 6 0 -3.029372 -0.452939 -0.475405 14 6 0 -0.803003 -2.510889 -0.935294 15 6 0 0.479248 -1.381686 0.870514 16 6 0 -3.962441 -0.896639 0.462195 17 6 0 -3.506626 -0.239582 -1.770102 18 6 0 2.650798 -0.966581 1.056026 19 6 0 -5.297177 -1.120171 0.169493 20 6 0 -4.837777 -0.450268 -2.115109 21 6 0 -3.136680 2.638301 1.385636 22 6 0 2.402770 -1.303091 2.363785 23 6 0 -5.711945 -0.887520 -1.132928 24 6 0 3.946894 -0.567020 0.490118 25 6 0 -2.686389 3.744120 -0.328895 26 6 0 5.118329 -0.557758 1.261985 27 6 0 4.023147 -0.182975 -0.856489 28 6 0 6.329098 -0.174927 0.710628 29 6 0 5.229005 0.201471 -1.419650 30 6 0 6.391281 0.208089 -0.637037 31 6 0 7.638230 0.603426 -1.210526 32 1 0 -1.526476 -2.009514 1.025806 33 1 0 -0.375492 1.031775 1.182491 34 1 0 -1.849694 0.398804 1.951945 35 1 0 -0.147670 -2.097095 -1.703156 36 1 0 -1.794113 -2.672464 -1.366835 37 1 0 -0.403645 -3.477834 -0.618705 38 1 0 -1.064580 1.243018 -1.311377 39 1 0 -2.799963 0.094395 -2.521431 40 1 0 -5.984764 -1.463383 0.933220 41 1 0 -5.195806 -0.281576 -3.124408 42 1 0 -3.549843 2.256641 2.309021 43 1 0 3.085497 -1.338524 3.200718 44 1 0 -2.706885 4.508934 -1.093237 45 1 0 5.091497 -0.855639 2.304837 46 1 0 3.118454 -0.190061 -1.453788 47 1 0 7.228946 -0.172101 1.316317 48 1 0 5.276962 0.497682 -2.462176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433065 0.000000 3 F 8.745639 4.675404 0.000000 4 O 4.597783 4.267201 6.292344 0.000000 5 N 5.061187 3.612283 6.180527 2.931906 0.000000 6 N 2.559999 5.331892 8.711048 3.120956 4.811601 7 N 5.917288 4.733244 6.521828 2.772973 1.349570 8 N 7.141671 4.961850 6.345121 4.780216 2.187877 9 N 9.345776 12.850165 15.783369 9.547359 11.107970 10 C 3.851446 2.893603 5.668616 1.404481 2.473924 11 C 2.830377 3.087686 6.363375 2.390195 3.834959 12 C 3.658820 2.960550 6.377953 2.405385 1.448152 13 C 5.009988 2.369546 4.135261 2.417599 2.906667 14 C 3.916409 4.080657 6.374971 2.818599 5.020824 15 C 1.746956 4.142670 7.832154 3.016241 4.302235 16 C 5.224077 1.350311 3.589100 3.734625 3.465209 17 C 6.250367 3.613352 3.610217 2.745071 3.650043 18 C 2.535280 6.254539 9.968039 4.387627 5.656208 19 C 6.531776 2.332546 2.343232 4.864610 4.503001 20 C 7.396983 4.108262 2.353431 4.133838 4.647611 21 C 5.943411 3.807067 6.070666 4.200059 1.340811 22 C 1.710550 6.003715 10.144265 5.125785 5.862387 23 C 7.491174 3.587937 1.339310 4.990749 4.982536 24 C 3.975799 7.634521 11.127018 5.187018 6.617444 25 C 7.059112 5.363076 6.577225 4.013809 2.087999 26 C 4.698681 8.714774 12.426346 6.543383 7.718781 27 C 4.972260 8.073001 11.074739 4.925149 6.733659 28 C 6.073068 9.992295 13.531532 7.469744 8.745782 29 C 6.289278 9.435846 12.296037 6.095326 7.886364 30 C 6.761143 10.321138 13.477050 7.281080 8.824821 31 C 8.185459 11.711950 14.736740 8.507500 10.065035 32 H 2.767350 2.330170 6.071616 3.303074 4.099057 33 H 3.262467 3.891339 7.434859 2.591089 2.072462 34 H 3.397641 2.307437 6.345148 3.353656 2.058734 35 H 4.381551 4.941053 6.928346 2.531978 5.190755 36 H 4.785223 3.888431 5.438234 3.106672 5.164841 37 H 3.826738 4.586590 7.059737 3.847444 5.932804 38 H 5.195497 4.597554 6.379530 0.976583 2.438983 39 H 6.458840 4.491116 4.495503 2.324016 3.847143 40 H 6.935151 2.569945 2.608216 5.837254 5.206295 41 H 8.352530 5.192156 2.596919 4.754323 5.442824 42 H 5.849244 3.434289 6.099342 4.874951 2.130502 43 H 2.445666 6.814076 11.103846 6.169736 6.685386 44 H 7.993391 6.363940 7.067907 4.607517 3.129233 45 H 4.429324 8.679778 12.659356 7.029857 7.938119 46 H 4.903692 7.463049 10.157307 4.015668 6.108120 47 H 6.771821 10.844239 14.521600 8.502482 9.636109 48 H 7.113312 9.920395 12.420339 6.262012 8.214718 6 7 8 9 10 6 N 0.000000 7 N 5.091244 0.000000 8 N 6.962864 2.252660 0.000000 9 N 7.608105 10.717936 12.716592 0.000000 10 C 3.229645 2.969019 4.488139 10.385510 0.000000 11 C 2.494357 4.447218 5.929856 10.045583 1.559916 12 C 3.585385 2.425706 3.605266 10.443523 1.545808 13 C 4.668465 3.409262 4.386582 11.824891 1.533440 14 C 3.019611 5.376441 7.010070 10.088566 2.550081 15 C 1.298438 4.884240 6.488575 8.867255 2.553556 16 C 5.518910 4.295966 4.660448 12.924896 2.574615 17 C 5.494288 3.688961 4.701181 12.215909 2.546903 18 C 1.376478 5.987681 7.755930 6.861488 4.435557 19 C 6.848400 5.215074 5.203519 14.220036 3.864231 20 C 6.829134 4.713993 5.237681 13.568050 3.842020 21 C 6.057253 2.196961 1.323611 12.301155 3.595029 22 C 2.314024 6.462009 7.934998 7.769488 4.806023 23 C 7.390370 5.364210 5.451322 14.489371 4.329306 24 C 2.452992 6.711576 8.612594 5.392100 5.548062 25 C 6.400675 1.322764 1.352566 11.762280 4.116782 26 C 3.742809 7.863031 9.651283 4.830606 6.826108 27 C 2.828507 6.558763 8.640564 4.831153 5.623918 28 C 4.876816 8.731494 10.587837 3.509209 7.928609 29 C 4.213407 7.572781 9.671557 3.509400 6.916026 30 C 5.069525 8.605574 10.601264 2.590975 7.972283 31 C 6.463804 9.741522 11.743839 1.162669 9.290774 32 H 3.327890 4.959033 6.082652 10.933764 2.142252 33 H 2.971076 2.731101 4.162046 9.471434 2.159823 34 H 4.066509 3.300870 3.916642 11.124778 2.193585 35 H 2.789676 5.287313 7.161749 9.305490 2.828803 36 H 4.057767 5.499223 6.959489 11.053876 2.764611 37 H 3.252071 6.381002 7.969414 10.126012 3.498871 38 H 3.787104 1.920817 4.050667 9.729911 1.932021 39 H 5.267325 3.538125 4.940195 11.514307 2.709167 40 H 7.580552 6.051634 5.758653 15.059632 4.726903 41 H 7.570680 5.289801 5.823834 13.976670 4.712067 42 H 6.408680 3.226050 2.152666 12.906540 4.004423 43 H 3.358041 7.319898 8.676200 7.740813 5.824839 44 H 7.103294 2.102374 2.149554 11.926274 4.950506 45 H 4.107098 8.247096 9.874192 5.631652 7.108854 46 H 2.447172 5.849334 8.010560 5.650499 4.855283 47 H 5.843466 9.664476 11.442308 3.492110 8.902328 48 H 4.842384 7.737633 9.898057 3.492605 7.251275 11 12 13 14 15 11 C 0.000000 12 C 2.543819 0.000000 13 C 2.523974 2.526689 0.000000 14 C 1.529596 3.901763 3.066493 0.000000 15 C 1.504687 2.906179 3.870979 2.486003 0.000000 16 C 3.155096 3.098779 1.395199 3.813244 4.486713 17 C 3.570302 3.635558 1.396257 3.628404 4.915734 18 C 3.672264 4.449904 5.905373 4.275392 2.218638 19 C 4.435403 4.400341 2.450313 4.832417 5.824680 20 C 4.744192 4.800366 2.441099 4.681616 6.168650 21 C 4.896198 2.530926 3.609813 6.111213 5.431443 22 C 3.910965 4.574061 6.188047 4.756015 2.436386 23 C 5.069455 5.082842 2.795961 5.174176 6.526013 24 C 4.938172 5.577045 7.043688 5.326532 3.582311 25 C 5.633979 3.474997 4.213598 6.560488 6.142778 26 C 6.168105 6.694678 8.331540 6.610971 4.727916 27 C 5.218802 5.855788 7.067965 5.358836 4.120518 28 C 7.359572 7.829523 9.437422 7.683271 5.975164 29 C 6.581021 7.122797 8.337904 6.631487 5.505581 30 C 7.541720 8.021422 9.445200 7.696722 6.304937 31 C 8.915846 9.345452 10.744954 9.001617 7.715077 32 H 1.094328 2.812234 2.633487 2.149582 2.107419 33 H 2.798649 1.093061 3.463535 4.149488 2.579284 34 H 2.762661 1.089945 2.830041 4.230606 3.124677 35 H 2.165294 4.185062 3.537631 1.091009 2.743832 36 H 2.170654 4.235014 2.691989 1.092993 3.440931 37 H 2.162980 4.699261 4.008112 1.093022 2.718659 38 H 3.220129 2.409767 2.726816 3.781756 3.746081 39 H 3.761898 3.869401 2.130358 3.645708 4.943413 40 H 5.145080 5.085017 3.426304 5.607072 6.464832 41 H 5.628917 5.707971 3.426371 5.390619 7.026797 42 H 5.086627 2.870420 3.919916 6.387492 5.616075 43 H 4.945073 5.450780 7.189560 5.796677 3.496320 44 H 6.480924 4.457981 5.010578 7.275137 6.979051 45 H 6.355319 6.851294 8.593046 6.927008 4.858688 46 H 4.565793 5.278221 6.230739 4.586165 3.713188 47 H 8.299095 8.721024 10.417400 8.663249 6.871700 48 H 7.044277 7.569666 8.593377 6.953333 6.136522 16 17 18 19 20 16 C 0.000000 17 C 2.371211 0.000000 18 C 6.640215 6.813912 0.000000 19 C 1.384616 2.782721 7.998739 0.000000 20 C 2.758252 1.391180 8.148707 2.424712 0.000000 21 C 3.745721 4.286928 6.826325 4.502539 4.968722 22 C 6.655611 7.289790 1.372950 8.008593 8.556479 23 C 2.367545 2.385214 8.644839 1.386529 1.385654 24 C 7.916250 7.795561 1.469614 9.266155 9.163585 25 C 4.877579 4.315060 7.252191 5.543098 5.041023 26 C 9.122220 9.147931 2.509635 10.487737 10.513819 27 C 8.125137 7.585208 2.480946 9.423344 8.953857 28 C 10.319804 10.143948 3.778348 11.677182 11.522140 29 C 9.446156 8.753776 3.760382 10.727190 10.111801 30 C 10.470353 9.972603 4.270542 11.791303 11.345038 31 C 11.816249 11.190692 5.698829 13.122499 12.553059 32 H 2.736800 3.856262 4.305606 3.967668 4.822998 33 H 4.135676 4.487555 3.628753 5.466262 5.743048 34 H 2.891579 4.123905 4.787627 4.167680 5.117665 35 H 4.547782 3.838935 4.089324 5.565844 4.987871 36 H 3.346722 3.002372 5.342052 4.128120 3.842130 37 H 4.527244 4.630387 4.294267 5.488760 5.573770 38 H 4.015132 2.893462 4.928585 5.068779 4.213101 39 H 3.351943 1.084162 6.605654 3.866823 2.148125 40 H 2.152406 3.866110 8.650712 1.083443 3.410908 41 H 3.842293 2.165465 8.917087 3.400486 1.084125 42 H 3.677523 4.782493 7.099796 4.362753 5.344067 43 H 7.574180 8.329034 2.219687 8.916570 9.582552 44 H 5.763333 4.862729 7.956466 6.323838 5.493506 45 H 9.239633 9.534798 2.743875 10.609158 10.876155 46 H 7.369486 6.632812 2.668493 8.621079 7.987908 47 H 11.247294 11.170633 4.653858 12.614190 12.548222 48 H 9.790947 8.841603 4.628018 11.016149 10.164990 21 22 23 24 25 21 C 0.000000 22 C 6.868541 0.000000 23 C 5.040493 8.845808 0.000000 24 C 7.826434 2.537074 9.799499 0.000000 25 C 2.089310 7.656658 5.590398 7.953437 0.000000 26 C 8.852981 3.023863 11.096811 1.402899 9.052662 27 C 8.015600 3.774977 9.764467 1.402376 7.792195 28 C 9.898022 4.407009 12.202181 2.424306 9.885269 29 C 9.153822 4.956379 10.998750 2.425202 8.740341 30 C 10.038884 5.215057 12.162827 2.801125 9.746926 31 C 11.268516 6.619708 13.433395 4.229431 10.827695 32 H 4.931979 4.210487 4.841194 5.685555 6.023696 33 H 3.200992 3.816517 6.125569 4.660317 3.870574 34 H 2.644312 4.598860 5.107647 6.055592 4.134420 35 H 6.395217 4.865717 5.722708 4.890505 6.515633 36 H 6.130482 5.779839 4.311629 6.390644 6.560946 37 H 6.992422 4.636887 5.928929 5.350655 7.579678 38 H 3.676179 5.657915 5.115568 5.624633 3.138637 39 H 4.674399 7.272327 3.372200 7.418017 4.259178 40 H 5.013987 8.510167 2.162179 9.981865 6.292082 41 H 5.753797 9.428792 2.144658 9.835407 5.506205 42 H 1.081206 6.936015 5.138818 8.214776 3.149087 43 H 7.604285 1.080661 9.817275 2.946961 8.462040 44 H 3.135092 8.475801 6.176866 8.517341 1.081470 45 H 8.986404 2.726342 11.337267 2.164860 9.412218 46 H 7.428908 4.040409 8.863710 2.146435 7.102068 47 H 10.740083 5.066389 13.190045 3.407408 10.786908 48 H 9.496172 5.898616 11.155347 3.408624 8.860316 26 27 28 29 30 26 C 0.000000 27 C 2.414088 0.000000 28 C 1.384383 2.788070 0.000000 29 C 2.789238 1.385295 2.426926 0.000000 30 C 2.411061 2.410218 1.402415 1.401219 0.000000 31 C 3.716390 3.716529 2.451630 2.451462 1.428307 32 H 6.805646 6.138208 8.073109 7.516996 8.388903 33 H 5.719704 4.998108 6.828639 6.234655 7.055378 34 H 7.067136 6.535750 8.292326 7.843123 8.640190 35 H 6.236375 4.666521 7.174232 5.854264 7.014868 36 H 7.691849 6.348112 8.748720 7.588575 8.708092 37 H 6.523499 5.523506 7.616177 6.775362 7.730290 38 H 6.934937 5.303333 7.795226 6.380106 7.557492 39 H 8.799938 7.028784 9.688060 8.104919 9.383115 40 H 11.144816 10.246989 12.383088 11.578270 12.586740 41 H 11.211517 9.494328 12.146698 10.574318 11.861171 42 H 9.173568 8.562848 10.298585 9.756787 10.568906 43 H 2.915594 4.321506 4.251524 5.321092 5.296092 44 H 9.615218 8.207520 10.336414 9.035437 10.073828 45 H 1.084892 3.404090 2.129912 3.874041 3.387562 46 H 3.392658 1.084106 3.872100 2.146831 3.396616 47 H 2.146249 3.872771 1.084709 3.409522 2.159124 48 H 3.874081 2.147924 3.409704 1.084851 2.157940 31 32 33 34 35 31 C 0.000000 32 H 9.788793 0.000000 33 H 8.374350 3.255573 0.000000 34 H 10.003189 2.600423 1.779322 0.000000 35 H 8.255648 3.058760 4.262475 4.741958 0.000000 36 H 9.986239 2.497171 4.715181 4.522176 1.776214 37 H 9.037625 2.474091 4.856096 4.871101 1.774260 38 H 8.726863 4.031716 2.595928 3.460978 3.485767 39 H 10.532495 4.316375 4.525017 4.583314 3.536504 40 H 13.944651 4.492567 6.144256 4.648047 6.436127 41 H 13.006100 5.802932 6.596188 6.117903 5.549751 42 H 11.844547 4.892927 3.584114 2.543534 6.828423 43 H 6.630054 5.143031 4.655106 5.379020 5.922566 44 H 11.058397 6.955132 4.764972 5.186624 7.110640 45 H 4.579573 6.838488 5.891517 7.062457 6.712235 46 H 4.595342 5.570833 4.544284 6.052131 3.790321 47 H 2.674675 8.950860 7.700306 9.118754 8.199834 48 H 2.674583 8.046044 6.746783 8.383524 6.060991 36 37 38 39 40 36 H 0.000000 37 H 1.772490 0.000000 38 H 3.983251 4.816956 0.000000 39 H 3.162330 4.703565 2.407306 0.000000 40 H 4.930891 6.133137 6.047399 4.950176 0.000000 41 H 4.514080 6.281673 4.762194 2.498999 4.299241 42 H 6.394574 7.166194 4.506800 5.345174 4.654057 43 H 6.815610 5.598102 6.651804 8.332760 9.350228 44 H 7.244341 8.325776 3.662097 4.640749 7.107713 45 H 8.012094 6.754227 7.441683 9.298956 11.177399 46 H 5.504834 4.889989 4.424000 6.020668 9.496723 47 H 9.739954 8.539826 8.814188 10.741431 13.282180 48 H 7.826219 7.174427 6.488067 8.087204 11.924804 41 42 43 44 45 41 H 0.000000 42 H 6.218833 0.000000 43 H 10.473984 7.599216 0.000000 44 H 5.767961 4.166384 9.283453 0.000000 45 H 11.646238 9.184720 2.249404 10.056854 0.000000 46 H 8.480935 8.038114 4.794214 7.493005 4.296877 47 H 13.194941 11.093536 4.698902 11.244499 2.452159 48 H 10.522578 10.186793 6.343702 9.039134 4.958860 46 47 48 46 H 0.000000 47 H 4.956808 0.000000 48 H 2.479716 4.305330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758589 0.0624048 0.0596356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5780369792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000132 0.001212 -0.000427 Rot= 1.000000 0.000860 0.000080 -0.000122 Ang= 0.10 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 4.00D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2516 966. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 229. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107042 A.U. after 9 cycles NFock= 9 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 0.000009110 0.000002478 0.000009524 2 9 0.000002111 -0.000001197 -0.000001268 3 9 -0.000001310 0.000001551 -0.000000823 4 8 -0.000005370 0.000006525 0.000003351 5 7 0.000007363 -0.000000821 0.000000250 6 7 -0.000001658 -0.000001980 -0.000003683 7 7 -0.000006600 0.000002722 0.000012257 8 7 -0.000004363 0.000006925 0.000007941 9 7 0.000003980 0.000003435 -0.000000995 10 6 -0.000006980 0.000001094 -0.000002698 11 6 0.000000610 -0.000000870 -0.000004554 12 6 -0.000003133 -0.000007901 0.000004899 13 6 0.000007283 -0.000000407 0.000013777 14 6 -0.000000266 0.000008406 0.000002282 15 6 0.000000932 -0.000002944 -0.000011643 16 6 0.000006508 0.000002734 -0.000006717 17 6 0.000000601 0.000001739 0.000000897 18 6 0.000011986 0.000005417 0.000001759 19 6 -0.000005119 -0.000001270 -0.000004478 20 6 0.000003839 0.000004795 -0.000002627 21 6 -0.000000606 -0.000007719 0.000002750 22 6 -0.000007601 -0.000010438 -0.000010573 23 6 -0.000001232 -0.000001474 0.000008280 24 6 -0.000008021 -0.000001062 -0.000004700 25 6 0.000004247 -0.000002122 -0.000004799 26 6 -0.000008361 -0.000004326 -0.000002936 27 6 0.000001310 0.000000040 0.000010090 28 6 0.000007491 0.000001810 -0.000008058 29 6 0.000000876 0.000003313 -0.000005668 30 6 0.000000029 -0.000000167 0.000005974 31 6 -0.000003485 0.000001770 -0.000002312 32 1 -0.000002765 -0.000002675 -0.000002670 33 1 0.000000431 -0.000002389 0.000000180 34 1 0.000001640 -0.000002126 0.000002939 35 1 -0.000000198 0.000000647 -0.000003805 36 1 -0.000000704 0.000000357 -0.000003868 37 1 0.000001500 0.000000065 -0.000004167 38 1 0.000002071 -0.000003413 0.000001231 39 1 -0.000003240 0.000003151 -0.000001865 40 1 0.000000891 -0.000000868 -0.000001013 41 1 0.000000386 0.000003886 0.000001692 42 1 0.000002763 -0.000005885 0.000003751 43 1 -0.000006074 -0.000009172 0.000000553 44 1 -0.000001058 0.000002463 0.000007053 45 1 0.000007567 0.000003609 -0.000003297 46 1 -0.000004904 0.000001133 -0.000002297 47 1 -0.000001981 -0.000001678 -0.000001961 48 1 -0.000000494 0.000002840 0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013777 RMS 0.000004728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021117 RMS 0.000003471 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 2.44D-07 DEPred=-6.94D-07 R=-3.52D-01 Trust test=-3.52D-01 RLast= 9.00D-02 DXMaxT set to 5.30D-02 ITU= -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00023 0.00114 0.00371 0.00430 0.00531 Eigenvalues --- 0.00786 0.00993 0.01239 0.01321 0.01528 Eigenvalues --- 0.01747 0.01808 0.01922 0.02047 0.02068 Eigenvalues --- 0.02078 0.02136 0.02139 0.02174 0.02180 Eigenvalues --- 0.02181 0.02195 0.02211 0.02213 0.02217 Eigenvalues --- 0.02240 0.02249 0.02269 0.02277 0.02287 Eigenvalues --- 0.02417 0.02494 0.02523 0.02912 0.03882 Eigenvalues --- 0.04723 0.04962 0.04978 0.05504 0.05617 Eigenvalues --- 0.05657 0.05738 0.05892 0.06309 0.06668 Eigenvalues --- 0.06956 0.08130 0.08845 0.09457 0.12674 Eigenvalues --- 0.14698 0.15753 0.15911 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16020 0.16035 Eigenvalues --- 0.16069 0.16258 0.16627 0.16712 0.17067 Eigenvalues --- 0.18097 0.19212 0.20263 0.22037 0.22201 Eigenvalues --- 0.22607 0.22749 0.23498 0.23897 0.24065 Eigenvalues --- 0.24332 0.24591 0.24954 0.24976 0.25046 Eigenvalues --- 0.25083 0.25588 0.25985 0.26272 0.26416 Eigenvalues --- 0.27760 0.28557 0.29432 0.31610 0.31978 Eigenvalues --- 0.32460 0.33692 0.34428 0.34444 0.34482 Eigenvalues --- 0.34536 0.34766 0.34858 0.35226 0.35340 Eigenvalues --- 0.35406 0.35432 0.35465 0.35508 0.35589 Eigenvalues --- 0.35603 0.35805 0.35867 0.36430 0.36618 Eigenvalues --- 0.37805 0.41262 0.41924 0.42610 0.42795 Eigenvalues --- 0.43120 0.44056 0.45122 0.45696 0.46699 Eigenvalues --- 0.46910 0.46975 0.47557 0.47640 0.47836 Eigenvalues --- 0.48518 0.48986 0.49662 0.52063 0.53212 Eigenvalues --- 0.53517 0.56176 0.57416 0.61306 0.62195 Eigenvalues --- 0.67198 0.70020 1.27057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.26519527D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00555 0.02796 0.19643 0.13975 -0.36969 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00368433 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00001085 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 3.30127 0.00001 -0.00002 0.00001 -0.00001 3.30126 R2 3.23247 -0.00001 -0.00002 -0.00000 -0.00002 3.23245 R3 2.55172 -0.00000 -0.00001 0.00001 -0.00000 2.55171 R4 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R5 2.65408 -0.00000 0.00001 -0.00001 -0.00001 2.65408 R6 1.84547 -0.00001 -0.00000 -0.00001 -0.00001 1.84547 R7 2.55032 -0.00000 0.00001 -0.00001 0.00000 2.55032 R8 2.73661 0.00000 -0.00002 0.00001 -0.00001 2.73660 R9 2.53377 -0.00000 0.00000 -0.00000 0.00000 2.53377 R10 2.45369 -0.00000 0.00001 -0.00001 0.00000 2.45370 R11 2.60117 0.00000 0.00002 -0.00001 0.00001 2.60118 R12 2.49966 -0.00000 0.00001 0.00000 0.00001 2.49967 R13 2.50126 0.00001 0.00000 0.00000 0.00000 2.50127 R14 2.55598 0.00001 0.00000 -0.00000 -0.00000 2.55598 R15 2.19713 0.00000 0.00001 -0.00000 0.00000 2.19713 R16 2.94781 -0.00000 0.00001 -0.00003 -0.00002 2.94780 R17 2.92115 -0.00000 0.00002 -0.00001 0.00000 2.92116 R18 2.89778 -0.00001 0.00003 -0.00005 -0.00001 2.89777 R19 2.89052 -0.00000 0.00002 -0.00002 -0.00000 2.89052 R20 2.84345 -0.00000 0.00001 -0.00001 0.00000 2.84345 R21 2.06798 0.00000 -0.00001 0.00001 0.00000 2.06798 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05970 0.00000 -0.00001 0.00001 -0.00000 2.05970 R24 2.63654 -0.00001 0.00002 -0.00002 0.00000 2.63655 R25 2.63854 0.00000 0.00000 -0.00001 -0.00000 2.63854 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06546 0.00000 -0.00001 0.00001 0.00000 2.06546 R28 2.06551 0.00000 -0.00001 0.00000 -0.00000 2.06551 R29 2.61654 0.00000 -0.00002 0.00001 -0.00001 2.61654 R30 2.62895 -0.00000 0.00001 -0.00000 0.00000 2.62895 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59450 0.00000 0.00000 0.00000 0.00000 2.59450 R33 2.77717 -0.00000 0.00002 -0.00002 -0.00000 2.77717 R34 2.62016 -0.00000 0.00002 -0.00001 0.00001 2.62017 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61851 0.00000 -0.00001 0.00000 -0.00000 2.61850 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04215 -0.00000 -0.00001 0.00000 -0.00001 2.04215 R40 2.65109 0.00000 0.00001 -0.00001 0.00000 2.65110 R41 2.65011 -0.00001 0.00003 -0.00003 0.00000 2.65011 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61610 0.00001 -0.00001 0.00001 0.00000 2.61611 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61783 0.00000 -0.00001 0.00001 -0.00000 2.61783 R46 2.04866 0.00000 -0.00002 0.00002 -0.00001 2.04866 R47 2.65018 -0.00001 0.00002 -0.00002 -0.00000 2.65018 R48 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R49 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R50 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R51 2.69911 0.00000 -0.00002 0.00002 -0.00001 2.69910 A1 1.56379 -0.00000 0.00001 -0.00001 -0.00000 1.56379 A2 1.86918 0.00000 -0.00001 0.00001 0.00000 1.86918 A3 2.09770 0.00000 -0.00001 0.00001 0.00001 2.09771 A4 1.91098 -0.00000 0.00001 -0.00002 -0.00001 1.91097 A5 2.27380 -0.00000 -0.00001 0.00001 -0.00001 2.27379 A6 1.95557 0.00000 -0.00001 0.00000 -0.00001 1.95556 A7 1.79354 0.00001 -0.00002 0.00002 0.00000 1.79354 A8 1.79150 -0.00000 -0.00000 -0.00001 -0.00001 1.79149 A9 1.87372 -0.00000 0.00001 -0.00001 -0.00000 1.87372 A10 1.90488 0.00000 0.00000 -0.00000 0.00000 1.90488 A11 1.93164 -0.00000 -0.00000 -0.00001 -0.00002 1.93162 A12 1.91958 -0.00000 -0.00003 0.00002 -0.00001 1.91957 A13 1.90863 0.00000 0.00002 -0.00000 0.00002 1.90865 A14 1.92475 -0.00000 0.00000 0.00001 0.00001 1.92475 A15 1.94175 0.00000 0.00003 -0.00002 0.00001 1.94176 A16 1.96968 -0.00000 0.00002 -0.00003 -0.00000 1.96967 A17 1.85532 0.00000 -0.00004 0.00003 -0.00001 1.85531 A18 1.92035 -0.00000 0.00001 -0.00001 0.00000 1.92035 A19 1.90038 -0.00000 0.00000 0.00001 0.00001 1.90039 A20 1.87282 0.00000 -0.00003 0.00003 -0.00000 1.87281 A21 1.94431 -0.00001 0.00000 -0.00002 -0.00002 1.94429 A22 1.89323 0.00000 0.00000 0.00000 0.00000 1.89323 A23 1.87755 0.00000 -0.00001 0.00001 0.00001 1.87756 A24 1.89626 0.00000 -0.00001 -0.00001 -0.00002 1.89624 A25 1.94582 0.00000 0.00001 0.00001 0.00002 1.94584 A26 1.90573 -0.00000 0.00000 0.00000 0.00001 1.90573 A27 2.14680 0.00000 -0.00000 0.00000 0.00000 2.14680 A28 2.10648 -0.00000 0.00000 -0.00001 -0.00000 2.10648 A29 2.02990 -0.00000 -0.00000 0.00001 0.00000 2.02990 A30 1.92529 0.00000 0.00002 -0.00001 0.00001 1.92530 A31 1.93065 0.00000 -0.00001 0.00001 -0.00001 1.93065 A32 1.92002 -0.00000 -0.00001 0.00000 -0.00000 1.92001 A33 1.89955 -0.00000 -0.00001 -0.00000 -0.00001 1.89954 A34 1.89644 -0.00000 0.00001 -0.00001 0.00000 1.89644 A35 1.89114 -0.00000 -0.00000 0.00000 0.00000 1.89115 A36 1.98259 -0.00000 0.00000 0.00001 0.00001 1.98260 A37 2.10906 0.00000 -0.00005 0.00002 -0.00003 2.10903 A38 2.19124 -0.00000 0.00004 -0.00002 0.00003 2.19126 A39 2.08245 -0.00000 0.00001 -0.00001 -0.00000 2.08244 A40 2.04283 0.00000 -0.00000 0.00001 0.00001 2.04284 A41 2.15791 0.00000 -0.00000 -0.00000 -0.00000 2.15790 A42 2.13398 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05655 0.00000 -0.00001 0.00001 0.00000 2.05655 A44 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A45 2.00062 -0.00000 -0.00001 -0.00000 -0.00001 2.00061 A46 2.07730 -0.00002 0.00007 -0.00005 0.00003 2.07733 A47 2.20526 0.00002 -0.00007 0.00005 -0.00002 2.20524 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11052 0.00000 0.00001 -0.00000 0.00001 2.11053 A50 2.12405 0.00000 -0.00001 0.00000 -0.00001 2.12404 A51 2.06650 0.00000 -0.00001 0.00001 -0.00000 2.06650 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09515 0.00000 0.00000 -0.00000 0.00000 2.09516 A54 1.92680 0.00000 -0.00001 0.00002 0.00001 1.92681 A55 2.14394 -0.00000 0.00000 -0.00001 -0.00001 2.14392 A56 2.21242 0.00000 0.00000 -0.00000 -0.00000 2.21242 A57 1.92218 0.00000 0.00001 0.00001 0.00001 1.92219 A58 2.10660 -0.00001 -0.00005 -0.00001 -0.00006 2.10654 A59 2.25441 0.00001 0.00004 0.00001 0.00005 2.25446 A60 2.06894 0.00000 -0.00001 0.00000 -0.00000 2.06894 A61 2.08479 -0.00000 0.00000 0.00000 0.00000 2.08479 A62 2.12946 -0.00000 0.00001 -0.00001 -0.00000 2.12946 A63 2.12510 0.00002 -0.00005 0.00004 -0.00001 2.12509 A64 2.08538 -0.00001 0.00006 -0.00003 0.00003 2.08541 A65 2.07271 -0.00000 -0.00002 -0.00001 -0.00002 2.07269 A66 2.00192 -0.00000 0.00001 -0.00001 0.00000 2.00193 A67 2.12295 0.00000 -0.00002 0.00002 -0.00000 2.12295 A68 2.15830 0.00000 0.00001 -0.00001 -0.00000 2.15830 A69 2.10946 0.00000 0.00001 0.00000 0.00001 2.10948 A70 2.10181 0.00001 0.00004 -0.00000 0.00004 2.10185 A71 2.07190 -0.00001 -0.00005 -0.00000 -0.00005 2.07185 A72 2.11028 0.00000 0.00001 0.00000 0.00002 2.11029 A73 2.07360 -0.00000 0.00002 -0.00001 0.00001 2.07361 A74 2.09930 -0.00000 -0.00004 0.00001 -0.00002 2.09928 A75 2.09096 0.00000 -0.00000 0.00001 0.00001 2.09097 A76 2.09887 -0.00000 -0.00002 0.00000 -0.00001 2.09886 A77 2.09335 0.00000 0.00002 -0.00001 0.00000 2.09335 A78 2.09011 -0.00000 -0.00001 0.00001 0.00001 2.09012 A79 2.10009 0.00000 -0.00002 0.00000 -0.00002 2.10007 A80 2.09298 -0.00000 0.00003 -0.00001 0.00001 2.09299 A81 2.09284 -0.00000 0.00000 -0.00002 -0.00002 2.09282 A82 2.09456 0.00000 -0.00000 0.00001 0.00000 2.09457 A83 2.09579 0.00000 -0.00000 0.00001 0.00001 2.09580 A84 3.14157 -0.00000 0.00005 -0.00005 -0.00000 3.14157 A85 3.14146 0.00000 0.00005 -0.00001 0.00004 3.14150 D1 0.00685 -0.00000 0.00004 -0.00015 -0.00011 0.00674 D2 3.12350 0.00000 0.00008 -0.00001 0.00007 3.12357 D3 -0.00417 0.00000 0.00004 0.00019 0.00022 -0.00395 D4 3.13687 0.00000 0.00071 0.00006 0.00076 3.13764 D5 -2.81081 0.00000 0.00004 -0.00002 0.00002 -2.81080 D6 -0.73080 0.00000 0.00001 -0.00000 0.00000 -0.73080 D7 1.39051 -0.00000 0.00001 -0.00000 0.00000 1.39051 D8 3.10543 -0.00000 -0.00013 -0.00006 -0.00019 3.10525 D9 0.00006 -0.00000 0.00004 -0.00005 -0.00001 0.00006 D10 -0.98453 0.00000 -0.00014 0.00001 -0.00013 -0.98466 D11 1.10182 -0.00000 -0.00014 -0.00001 -0.00016 1.10166 D12 -3.12200 0.00000 -0.00014 0.00000 -0.00014 -3.12214 D13 2.11230 -0.00000 -0.00036 0.00000 -0.00035 2.11194 D14 -2.08454 -0.00000 -0.00036 -0.00002 -0.00038 -2.08492 D15 -0.02517 -0.00000 -0.00036 -0.00001 -0.00037 -0.02554 D16 -0.00522 -0.00000 -0.00006 0.00002 -0.00003 -0.00525 D17 -3.13944 -0.00000 0.00003 -0.00000 0.00003 -3.13942 D18 -3.10577 0.00000 0.00014 0.00003 0.00017 -3.10560 D19 0.04319 0.00000 0.00023 0.00000 0.00023 0.04343 D20 -0.00745 -0.00000 -0.00011 0.00006 -0.00004 -0.00750 D21 -3.12273 -0.00000 -0.00015 -0.00008 -0.00023 -3.12296 D22 0.00420 0.00000 0.00014 0.00009 0.00023 0.00443 D23 -3.13608 0.00000 -0.00024 0.00005 -0.00020 -3.13628 D24 0.00516 0.00000 -0.00002 0.00006 0.00004 0.00520 D25 -3.14123 -0.00000 -0.00002 -0.00001 -0.00003 -3.14127 D26 0.00776 0.00000 0.00004 0.00002 0.00006 0.00782 D27 -3.14156 0.00000 -0.00005 0.00004 -0.00001 -3.14157 D28 -0.00818 -0.00000 -0.00001 -0.00005 -0.00006 -0.00824 D29 3.13832 0.00000 -0.00001 0.00002 0.00001 3.13834 D30 -0.92417 0.00000 0.00005 0.00001 0.00006 -0.92411 D31 1.24429 -0.00000 0.00011 -0.00004 0.00007 1.24436 D32 -2.99058 0.00000 0.00005 -0.00000 0.00005 -2.99053 D33 -2.99472 0.00000 0.00006 0.00000 0.00007 -2.99466 D34 -0.82626 -0.00000 0.00012 -0.00004 0.00007 -0.82619 D35 1.22205 0.00000 0.00007 -0.00001 0.00006 1.22211 D36 1.17238 0.00000 0.00007 -0.00002 0.00005 1.17243 D37 -2.94234 -0.00000 0.00012 -0.00006 0.00006 -2.94229 D38 -0.89403 0.00000 0.00007 -0.00003 0.00004 -0.89399 D39 1.16655 -0.00000 0.00008 -0.00005 0.00003 1.16659 D40 -0.91800 0.00000 0.00009 -0.00004 0.00005 -0.91795 D41 -3.01896 -0.00000 0.00008 -0.00004 0.00004 -3.01892 D42 -3.06534 -0.00000 0.00007 -0.00005 0.00002 -3.06532 D43 1.13330 -0.00000 0.00008 -0.00004 0.00004 1.13333 D44 -0.96767 -0.00000 0.00007 -0.00004 0.00003 -0.96763 D45 -0.95894 0.00000 0.00009 -0.00004 0.00005 -0.95889 D46 -3.04349 0.00000 0.00009 -0.00002 0.00006 -3.04342 D47 1.13874 0.00000 0.00008 -0.00003 0.00006 1.13879 D48 -3.09552 0.00000 0.00005 -0.00001 0.00004 -3.09548 D49 0.05018 0.00000 -0.00001 0.00001 -0.00000 0.05018 D50 1.12699 0.00000 0.00003 0.00002 0.00004 1.12703 D51 -2.01050 0.00000 -0.00004 0.00004 -0.00000 -2.01050 D52 -0.98596 0.00000 0.00005 -0.00001 0.00004 -0.98592 D53 2.15974 0.00000 -0.00001 0.00001 -0.00001 2.15973 D54 1.12680 -0.00000 0.00020 -0.00011 0.00009 1.12689 D55 -0.97580 -0.00000 0.00020 -0.00011 0.00010 -0.97570 D56 -3.06450 -0.00000 0.00022 -0.00012 0.00010 -3.06440 D57 -1.06930 0.00000 0.00014 -0.00005 0.00009 -1.06921 D58 3.11129 0.00000 0.00014 -0.00005 0.00009 3.11139 D59 1.02259 0.00000 0.00016 -0.00006 0.00010 1.02268 D60 -3.11729 0.00000 0.00017 -0.00008 0.00009 -3.11720 D61 1.06330 -0.00000 0.00017 -0.00008 0.00009 1.06339 D62 -1.02541 -0.00000 0.00019 -0.00010 0.00010 -1.02531 D63 1.92135 -0.00000 -0.00000 -0.00008 -0.00008 1.92127 D64 -1.24833 0.00000 0.00004 0.00007 0.00012 -1.24821 D65 -2.18168 -0.00000 0.00007 -0.00013 -0.00007 -2.18175 D66 0.93183 0.00000 0.00011 0.00002 0.00013 0.93196 D67 -0.11663 -0.00000 0.00005 -0.00011 -0.00006 -0.11669 D68 2.99688 0.00000 0.00010 0.00004 0.00014 2.99702 D69 -0.00165 0.00000 -0.00003 -0.00001 -0.00004 -0.00169 D70 3.14085 0.00000 -0.00005 0.00002 -0.00004 3.14081 D71 3.13600 0.00000 0.00003 -0.00003 0.00000 3.13601 D72 -0.00468 0.00000 0.00001 -0.00001 0.00001 -0.00468 D73 3.14158 0.00000 0.00005 -0.00001 0.00004 -3.14157 D74 0.00831 0.00000 0.00004 -0.00001 0.00003 0.00834 D75 0.00383 -0.00000 -0.00001 0.00001 -0.00000 0.00383 D76 -3.12944 -0.00000 -0.00002 0.00001 -0.00001 -3.12945 D77 -3.13859 -0.00000 -0.00002 0.00002 -0.00001 -3.13860 D78 0.00300 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-3.14007 -0.00000 -0.00001 0.00000 -0.00000 -3.14007 D97 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00212 -0.00000 -0.00000 0.00000 0.00000 -0.00212 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.13892 -0.00000 -0.00039 0.00001 -0.00038 -3.13930 D102 0.00699 -0.00000 -0.00090 -0.00002 -0.00092 0.00607 D103 0.00233 -0.00000 -0.00037 -0.00001 -0.00038 0.00194 D104 -3.13495 -0.00000 -0.00089 -0.00004 -0.00092 -3.13587 D105 3.13948 0.00000 0.00034 -0.00001 0.00033 3.13982 D106 -0.00060 -0.00000 0.00025 -0.00001 0.00024 -0.00036 D107 -0.00177 0.00000 0.00032 0.00001 0.00033 -0.00143 D108 3.14133 0.00000 0.00023 0.00001 0.00024 3.14157 D109 -0.00129 0.00000 0.00017 0.00000 0.00017 -0.00113 D110 -3.14083 -0.00000 -0.00006 -0.00001 -0.00007 -3.14090 D111 3.13606 0.00000 0.00067 0.00003 0.00070 3.13676 D112 -0.00348 0.00000 0.00044 0.00002 0.00046 -0.00302 D113 0.00019 -0.00000 -0.00007 -0.00001 -0.00007 0.00011 D114 -3.14058 -0.00000 -0.00015 0.00000 -0.00015 -3.14073 D115 3.14025 0.00000 0.00003 -0.00001 0.00002 3.14027 D116 -0.00052 0.00000 -0.00006 0.00000 -0.00006 -0.00057 D117 -0.00033 0.00000 0.00010 0.00000 0.00010 -0.00023 D118 -3.14122 0.00000 -0.00002 -0.00000 -0.00002 -3.14123 D119 3.13921 0.00000 0.00033 0.00001 0.00034 3.13955 D120 -0.00168 0.00000 0.00021 0.00001 0.00022 -0.00145 D121 0.00088 -0.00000 -0.00015 0.00000 -0.00015 0.00073 D122 -3.14142 0.00000 -0.00003 0.00001 -0.00003 -3.14145 D123 -3.14154 -0.00000 -0.00006 -0.00001 -0.00007 3.14158 D124 -0.00065 0.00000 0.00005 -0.00000 0.00005 -0.00060 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.024722 0.000006 NO RMS Displacement 0.003685 0.000004 NO Predicted change in Energy=-7.559433D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751149 -1.700663 2.565639 2 9 0 -3.564919 -1.129611 1.731223 3 9 0 -6.998536 -1.094912 -1.441862 4 8 0 -0.863497 0.290060 -1.251349 5 7 0 -2.133055 2.033445 0.734827 6 7 0 1.550207 -1.020926 0.230452 7 7 0 -1.830196 2.737336 -0.376099 8 7 0 -3.511150 3.732736 0.745538 9 7 0 8.653793 0.924316 -1.677192 10 6 0 -1.554248 -0.209026 -0.134956 11 6 0 -0.884725 -1.561418 0.260123 12 6 0 -1.432704 0.800589 1.029273 13 6 0 -3.029428 -0.452542 -0.475485 14 6 0 -0.803064 -2.510248 -0.936837 15 6 0 0.479264 -1.382166 0.869619 16 6 0 -3.962441 -0.896736 0.461939 17 6 0 -3.506785 -0.238375 -1.770007 18 6 0 2.650740 -0.966819 1.055443 19 6 0 -5.297216 -1.120001 0.169227 20 6 0 -4.837984 -0.448759 -2.115018 21 6 0 -3.136758 2.637315 1.387280 22 6 0 2.402759 -1.304369 2.362945 23 6 0 -5.712090 -0.886539 -1.133019 24 6 0 3.946865 -0.566985 0.489795 25 6 0 -2.686540 3.744276 -0.326524 26 6 0 5.116874 -0.550833 1.263711 27 6 0 4.024644 -0.189715 -0.858640 28 6 0 6.327784 -0.168296 0.712457 29 6 0 5.230647 0.194416 -1.421704 30 6 0 6.391539 0.207653 -0.637123 31 6 0 7.638636 0.602677 -1.210497 32 1 0 -1.526452 -2.010083 1.024611 33 1 0 -0.375346 1.031110 1.183009 34 1 0 -1.849444 0.397687 1.952298 35 1 0 -0.147694 -2.096029 -1.704440 36 1 0 -1.794183 -2.671475 -1.368489 37 1 0 -0.403786 -3.477419 -0.620843 38 1 0 -1.064682 1.243853 -1.310610 39 1 0 -2.800171 0.096012 -2.521201 40 1 0 -5.984765 -1.463620 0.932805 41 1 0 -5.196094 -0.279435 -3.124183 42 1 0 -3.549906 2.255014 2.310406 43 1 0 3.085573 -1.340959 3.199753 44 1 0 -2.707095 4.509574 -1.090379 45 1 0 5.088768 -0.842557 2.308266 46 1 0 3.121035 -0.201902 -1.457490 47 1 0 7.226495 -0.160051 1.319779 48 1 0 5.279779 0.485216 -2.465696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432922 0.000000 3 F 8.745549 4.675404 0.000000 4 O 4.597767 4.267187 6.292309 0.000000 5 N 5.061035 3.612197 6.180412 2.931904 0.000000 6 N 2.560007 5.331852 8.711092 3.120959 4.811444 7 N 5.917178 4.733218 6.521788 2.773036 1.349571 8 N 7.141554 4.961541 6.344507 4.780131 2.187888 9 N 9.345796 12.850403 15.783792 9.547902 11.108740 10 C 3.851370 2.893596 5.668604 1.404478 2.473907 11 C 2.830349 3.087723 6.363416 2.390182 3.834933 12 C 3.658675 2.960532 6.377924 2.405384 1.448145 13 C 5.009891 2.369543 4.135256 2.417578 2.906625 14 C 3.916419 4.080753 6.375116 2.818562 5.020804 15 C 1.746953 4.142652 7.832175 3.016265 4.302183 16 C 5.223962 1.350309 3.589096 3.734608 3.465123 17 C 6.250290 3.613350 3.610216 2.745036 3.649999 18 C 2.535284 6.254406 9.968022 4.387584 5.655888 19 C 6.531667 2.332547 2.343231 4.864583 4.502892 20 C 7.396907 4.108263 2.353431 4.133803 4.647536 21 C 5.943266 3.806751 6.070165 4.199963 1.340811 22 C 1.710541 6.003565 10.144200 5.125793 5.862199 23 C 7.491084 3.587940 1.339308 4.990716 4.982433 24 C 3.975796 7.634435 11.127076 5.187070 6.617228 25 C 7.059014 5.362896 6.576856 4.013776 2.088003 26 C 4.698582 8.713615 12.425752 6.541977 7.714900 27 C 4.972365 8.074173 11.075651 4.927304 6.737866 28 C 6.072996 9.991375 13.531094 7.468677 8.742652 29 C 6.289366 9.436948 12.296979 6.097275 7.890295 30 C 6.761165 10.321260 13.477329 7.281457 8.825218 31 C 8.185478 11.712138 14.737101 8.507976 10.065651 32 H 2.767305 2.330210 6.071634 3.303053 4.099031 33 H 3.262398 3.891354 7.434821 2.591052 2.072458 34 H 3.397403 2.307460 6.345182 3.353659 2.058731 35 H 4.381530 4.941171 6.928580 2.532011 5.190783 36 H 4.785243 3.888581 5.438403 3.106539 5.164788 37 H 3.826801 4.586631 7.059826 3.847437 5.932776 38 H 5.195453 4.597529 6.379473 0.976580 2.438994 39 H 6.458781 4.491114 4.495503 2.323980 3.847129 40 H 6.935047 2.569958 2.608203 5.837234 5.206181 41 H 8.352464 5.192157 2.596922 4.754285 5.442754 42 H 5.849069 3.433856 6.098735 4.874827 2.130495 43 H 2.445613 6.813978 11.103801 6.169902 6.685548 44 H 7.993308 6.363782 7.067551 4.607501 3.129236 45 H 4.429168 8.677654 12.658202 7.027314 7.931068 46 H 4.903897 7.465287 10.158909 4.020076 6.116248 47 H 6.771688 10.842691 14.520749 8.500663 9.630928 48 H 7.113430 9.922221 12.421838 6.265186 8.221342 6 7 8 9 10 6 N 0.000000 7 N 5.091126 0.000000 8 N 6.962755 2.252665 0.000000 9 N 7.608154 10.718858 12.717810 0.000000 10 C 3.229605 2.969065 4.488009 10.385907 0.000000 11 C 2.494375 4.447244 5.929739 10.045666 1.559908 12 C 3.585218 2.425708 3.605264 10.444027 1.545809 13 C 4.668454 3.409305 4.386286 11.825291 1.533433 14 C 3.019690 5.376482 7.009919 10.088434 2.550080 15 C 1.298440 4.884231 6.488530 8.867301 2.553546 16 C 5.518903 4.295958 4.660054 12.925226 2.574611 17 C 5.494305 3.689009 4.700820 12.216388 2.546891 18 C 1.376485 5.987391 7.755691 6.861511 4.435451 19 C 6.848413 5.215041 5.203001 14.220378 3.864222 20 C 6.829172 4.714004 5.237191 13.568533 3.842010 21 C 6.057113 2.196956 1.323613 12.302132 3.594885 22 C 2.314025 6.461861 7.934907 7.769502 4.805953 23 C 7.390404 5.364187 5.450763 14.489787 4.329296 24 C 2.453017 6.711389 8.612491 5.392122 5.548035 25 C 6.400578 1.322767 1.352565 11.763488 4.116720 26 C 3.742957 7.858932 9.646775 4.830608 6.824732 27 C 2.828405 6.563507 8.645647 4.831161 5.625667 28 C 4.876940 8.728131 10.584128 3.509208 7.927559 29 C 4.213349 7.577284 9.676552 3.509410 6.917607 30 C 5.069575 8.606065 10.601944 2.590974 7.972536 31 C 6.463852 9.742266 11.744832 1.162670 9.291112 32 H 3.327905 4.959056 6.082506 10.933793 2.142236 33 H 2.970854 2.731046 4.162143 9.471933 2.159810 34 H 4.066306 3.300873 3.916643 11.125130 2.193598 35 H 2.789717 5.287411 7.161685 9.305343 2.828860 36 H 4.057815 5.499215 6.959239 11.053742 2.764566 37 H 3.252253 6.381044 7.969257 10.125753 3.498863 38 H 3.787049 1.920889 4.050617 9.730634 1.932019 39 H 5.267346 3.538206 4.939923 11.514848 2.709158 40 H 7.580572 6.051587 5.758120 15.059937 4.726901 41 H 7.570730 5.289815 5.823340 13.977202 4.712056 42 H 6.408521 3.226041 2.152667 12.907438 4.004240 43 H 3.358053 7.320109 8.676538 7.740875 5.824903 44 H 7.103214 2.102374 2.149552 11.927624 4.950463 45 H 4.107377 8.239752 9.865801 5.631618 7.106361 46 H 2.446926 5.858601 8.020012 5.650491 4.858746 47 H 5.843628 9.658908 11.435933 3.492115 8.900567 48 H 4.842250 7.745334 9.906505 3.492638 7.253843 11 12 13 14 15 11 C 0.000000 12 C 2.543806 0.000000 13 C 2.523980 2.526690 0.000000 14 C 1.529595 3.901753 3.066545 0.000000 15 C 1.504687 2.906119 3.870973 2.486004 0.000000 16 C 3.155133 3.098765 1.395201 3.813352 4.486712 17 C 3.570304 3.635550 1.396254 3.628455 4.915737 18 C 3.672274 4.449599 5.905297 4.275525 2.218637 19 C 4.435446 4.400317 2.450309 4.832553 5.824689 20 C 4.744214 4.800351 2.441098 4.681712 6.168666 21 C 4.896069 2.530915 3.609519 6.111060 5.431373 22 C 3.910944 4.573872 6.187968 4.756049 2.436372 23 C 5.069493 5.082819 2.795958 5.174308 6.526031 24 C 4.938209 5.576832 7.043687 5.326666 3.582323 25 C 5.633923 3.474994 4.213436 6.560414 6.142758 26 C 6.168279 6.691657 8.330468 6.612668 4.727985 27 C 5.218727 5.858973 7.069358 5.357028 4.120502 28 C 7.359733 7.827150 9.436600 7.684653 5.975228 29 C 6.580978 7.125656 8.339228 6.629930 5.505579 30 C 7.541796 8.021672 9.445454 7.696696 6.304981 31 C 8.915925 9.345852 10.745293 9.001527 7.715120 32 H 1.094329 2.812239 2.633469 2.149589 2.107416 33 H 2.798640 1.093060 3.463521 4.149446 2.579239 34 H 2.762649 1.089944 2.830085 4.230614 3.124572 35 H 2.165302 4.185072 3.537763 1.091010 2.743803 36 H 2.170649 4.234991 2.692016 1.092993 3.440931 37 H 2.162976 4.699246 4.008118 1.093021 2.718702 38 H 3.220114 2.409767 2.726797 3.781722 3.746084 39 H 3.761884 3.869400 2.130358 3.645715 4.943416 40 H 5.145140 5.084997 3.426306 5.607229 6.464851 41 H 5.628935 5.707954 3.426369 5.390707 7.026817 42 H 5.086452 2.870400 3.919559 6.387288 5.615973 43 H 4.945028 5.450876 7.189569 5.796561 3.496294 44 H 6.480882 4.457978 5.010448 7.275082 6.979046 45 H 6.355649 6.845828 8.591071 6.930048 4.858848 46 H 4.565588 5.284460 6.233406 4.582368 3.713140 47 H 8.299313 8.717164 10.415973 8.665423 6.871778 48 H 7.044140 7.574410 8.595537 6.950625 6.136479 16 17 18 19 20 16 C 0.000000 17 C 2.371212 0.000000 18 C 6.640129 6.813876 0.000000 19 C 1.384613 2.782721 7.998677 0.000000 20 C 2.758255 1.391181 8.148693 2.424714 0.000000 21 C 3.745334 4.286605 6.826055 4.502072 4.968312 22 C 6.655505 7.289743 1.372952 8.008496 8.556435 23 C 2.367546 2.385213 8.644810 1.386532 1.385653 24 C 7.916225 7.795613 1.469614 9.266154 9.163657 25 C 4.877355 4.314853 7.251952 5.542796 5.040731 26 C 9.121208 9.147052 2.509629 10.486902 10.513107 27 C 8.126336 7.586526 2.480971 9.424384 8.954986 28 C 10.319016 10.143287 3.778350 11.676534 11.521616 29 C 9.447305 8.755075 3.760404 10.728217 10.112947 30 C 10.470554 9.972923 4.270567 11.791516 11.345362 31 C 11.816525 11.191105 5.698851 13.122786 12.553474 32 H 2.736820 3.856237 4.305611 3.967693 4.822992 33 H 4.135671 4.487517 3.628386 5.466245 5.743008 34 H 2.891618 4.123944 4.787262 4.167715 5.117705 35 H 4.547944 3.839097 4.089413 5.566043 4.988075 36 H 3.346865 3.002365 5.342156 4.128303 3.842200 37 H 4.527292 4.630399 4.294552 5.488833 5.573819 38 H 4.015104 2.893426 4.928451 5.068734 4.213054 39 H 3.351947 1.084163 6.605635 3.866824 2.148126 40 H 2.152409 3.866110 8.650652 1.083443 3.410905 41 H 3.842295 2.165465 8.917094 3.400489 1.084125 42 H 3.677029 4.782115 7.099517 4.362163 5.343586 43 H 7.574131 8.329070 2.219714 8.916505 9.582566 44 H 5.763139 4.862553 7.956244 6.323563 5.493236 45 H 9.237762 9.533147 2.743900 10.607597 10.874784 46 H 7.371745 6.635284 2.668539 8.622996 7.989948 47 H 11.245927 11.169432 4.653846 12.613033 12.547224 48 H 9.792827 8.843713 4.628030 11.017820 10.166829 21 22 23 24 25 21 C 0.000000 22 C 6.868409 0.000000 23 C 5.040019 8.845741 0.000000 24 C 7.826285 2.537063 9.799544 0.000000 25 C 2.089302 7.656567 5.590066 7.953327 0.000000 26 C 8.848841 3.023665 11.096102 1.402900 9.048209 27 C 8.020096 3.775126 9.765492 1.402376 7.797399 28 C 9.894665 4.406880 12.201648 2.424315 9.881586 29 C 9.158144 4.956498 10.999786 2.425212 8.745443 30 C 10.039418 5.215072 12.163101 2.801149 9.747600 31 C 11.269308 6.619721 13.433751 4.229453 10.828680 32 H 4.931828 4.210448 4.841207 5.685575 6.023622 33 H 3.201096 3.816357 6.125537 4.660039 3.870605 34 H 2.644306 4.598571 5.107686 6.055304 4.134419 35 H 6.395137 4.865712 5.722927 4.890609 6.515639 36 H 6.130254 5.779870 4.311780 6.390753 6.560781 37 H 6.992258 4.637007 5.929004 5.350916 7.579609 38 H 3.676119 5.657878 5.115517 5.624606 3.138625 39 H 4.674156 7.272305 3.372200 7.418096 4.259031 40 H 5.013517 8.510065 2.162176 9.981857 6.291770 41 H 5.753398 9.428766 2.144658 9.835508 5.505906 42 H 1.081205 6.935862 5.138246 8.214613 3.149079 43 H 7.604546 1.080658 9.817245 2.946987 8.462360 44 H 3.135085 8.475729 6.176557 8.517252 1.081470 45 H 8.978697 2.725969 11.335913 2.164883 9.404073 46 H 7.437327 4.040677 8.865558 2.146438 7.111915 47 H 10.734376 5.066171 13.189048 3.407410 10.780647 48 H 9.503423 5.898782 11.157012 3.408623 8.869034 26 27 28 29 30 26 C 0.000000 27 C 2.414072 0.000000 28 C 1.384384 2.788056 0.000000 29 C 2.789228 1.385294 2.426914 0.000000 30 C 2.411066 2.410221 1.402415 1.401219 0.000000 31 C 3.716392 3.716534 2.451629 2.451468 1.428304 32 H 6.805906 6.138000 8.073329 7.516825 8.388939 33 H 5.716077 5.001866 6.825829 6.237928 7.055614 34 H 7.064235 6.538449 8.290030 7.845565 8.640313 35 H 6.238047 4.664527 7.175608 5.852574 7.014819 36 H 7.693393 6.346481 8.750004 7.587120 8.708060 37 H 6.526418 5.520555 7.618530 6.772782 7.730230 38 H 6.932507 5.306659 7.793299 6.383167 7.557944 39 H 8.799066 7.030209 9.687412 8.106331 9.383482 40 H 11.144014 10.247945 12.382458 11.579216 12.586926 41 H 11.210913 9.495406 12.146271 10.575438 11.861533 42 H 9.169592 8.566992 10.295369 9.760779 10.569386 43 H 2.915260 4.321779 4.251319 5.321333 5.296152 44 H 9.610617 8.212998 10.332556 9.040913 10.074577 45 H 1.084891 3.404094 2.129881 3.874031 3.387546 46 H 3.392648 1.084103 3.872084 2.146814 3.396606 47 H 2.146242 3.872756 1.084708 3.409514 2.159125 48 H 3.874069 2.147911 3.409699 1.084849 2.157946 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.374744 3.255609 0.000000 34 H 10.003447 2.600439 1.779324 0.000000 35 H 8.255539 3.058771 4.262415 4.741972 0.000000 36 H 9.986145 2.497208 4.715122 4.522215 1.776211 37 H 9.037445 2.474060 4.856082 4.871081 1.774262 38 H 8.727477 4.031698 2.595878 3.460985 3.485796 39 H 10.532964 4.316338 4.524970 4.583348 3.536633 40 H 13.944904 4.492616 6.144254 4.648086 6.436334 41 H 13.006560 5.802922 6.596138 6.117942 5.549957 42 H 11.845270 4.892718 3.584242 2.543516 6.828294 43 H 6.630114 5.142932 4.655312 5.378980 5.922437 44 H 11.059495 6.955072 4.764983 5.186624 7.110668 45 H 4.579543 6.839008 5.885013 7.057174 6.715172 46 H 4.595331 5.570411 4.551619 6.057377 3.785933 47 H 2.674679 8.951191 7.695814 9.115032 8.201986 48 H 2.674608 8.045715 6.752147 8.387618 6.058035 36 37 38 39 40 36 H 0.000000 37 H 1.772491 0.000000 38 H 3.983128 4.816946 0.000000 39 H 3.162237 4.703555 2.407278 0.000000 40 H 4.931110 6.133232 6.047358 4.950177 0.000000 41 H 4.514124 6.281722 4.762144 2.498999 4.299238 42 H 6.394304 7.165967 4.506722 5.344886 4.653446 43 H 6.815506 5.597950 6.652011 8.332838 9.350141 44 H 7.244185 8.325729 3.662098 4.640630 7.107421 45 H 8.014891 6.759462 7.437360 9.297312 11.175900 46 H 5.501461 4.883989 4.430802 6.023364 9.498475 47 H 9.742005 8.543543 8.810988 10.740238 13.281055 48 H 7.823649 7.169997 6.493222 8.089508 11.926345 41 42 43 44 45 41 H 0.000000 42 H 6.218369 0.000000 43 H 10.474016 7.599444 0.000000 44 H 5.767675 4.166378 9.283802 0.000000 45 H 11.645041 9.177235 2.248543 10.048462 0.000000 46 H 8.482836 8.045801 4.794645 7.503324 4.296898 47 H 13.194080 11.088043 4.698519 11.237904 2.452100 48 H 10.524362 10.193461 6.344034 9.048597 4.958848 46 47 48 46 H 0.000000 47 H 4.956791 0.000000 48 H 2.479674 4.305333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758785 0.0623983 0.0596379 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5751857451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000020 -0.000153 0.000048 Rot= 1.000000 -0.000119 -0.000012 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 3.33D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1628 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1628 991. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107052 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011893 -0.000011062 0.000005259 2 9 0.000002257 -0.000001900 -0.000000687 3 9 -0.000002668 0.000001404 -0.000001480 4 8 -0.000004563 0.000007802 0.000004013 5 7 0.000001334 0.000005036 -0.000000790 6 7 -0.000003706 -0.000006741 0.000002604 7 7 -0.000010213 -0.000000636 0.000006162 8 7 -0.000006585 -0.000000438 0.000005263 9 7 0.000002708 0.000003512 -0.000000346 10 6 -0.000005898 0.000001562 -0.000004388 11 6 0.000001612 -0.000000317 -0.000004593 12 6 -0.000000855 -0.000006721 0.000002701 13 6 0.000004859 -0.000000571 0.000016198 14 6 -0.000000589 0.000007806 0.000003191 15 6 -0.000002896 0.000006904 -0.000010808 16 6 0.000008547 0.000002715 -0.000008286 17 6 -0.000000804 0.000002172 -0.000001062 18 6 0.000015773 -0.000002135 0.000000544 19 6 -0.000008247 -0.000001234 -0.000006745 20 6 0.000004244 0.000004439 -0.000002880 21 6 0.000001582 -0.000005542 0.000009066 22 6 -0.000012505 0.000000675 -0.000006147 23 6 0.000000752 -0.000001837 0.000010997 24 6 -0.000008250 -0.000003273 -0.000007219 25 6 0.000013329 0.000001876 -0.000001164 26 6 -0.000000800 0.000000308 -0.000004009 27 6 0.000001311 -0.000000946 0.000008780 28 6 0.000004014 0.000000480 -0.000005150 29 6 0.000002190 0.000004135 -0.000004160 30 6 -0.000001818 0.000000028 0.000004662 31 6 -0.000001866 0.000001543 -0.000003516 32 1 -0.000002210 -0.000004120 -0.000003004 33 1 -0.000000354 -0.000000956 0.000001248 34 1 0.000000761 -0.000002496 0.000002278 35 1 -0.000000530 0.000000697 -0.000003148 36 1 -0.000000767 0.000000047 -0.000003756 37 1 0.000001837 -0.000000475 -0.000004722 38 1 0.000002608 -0.000002069 0.000001148 39 1 -0.000003833 0.000002693 -0.000001343 40 1 0.000001471 -0.000000973 -0.000000481 41 1 0.000000357 0.000003829 0.000001676 42 1 0.000001561 -0.000006060 0.000003868 43 1 -0.000011226 -0.000007365 -0.000001538 44 1 -0.000001477 0.000002125 0.000006683 45 1 0.000011838 0.000003675 -0.000003307 46 1 -0.000002658 0.000001172 -0.000001396 47 1 -0.000001717 -0.000001838 -0.000002049 48 1 0.000000198 0.000003072 0.000001833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016198 RMS 0.000004988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030024 RMS 0.000004385 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.06D-07 DEPred=-7.56D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.34D-02 DXMaxT set to 5.30D-02 ITU= 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- -0.05759 0.00002 0.00187 0.00268 0.00380 Eigenvalues --- 0.00536 0.00730 0.01013 0.01355 0.01390 Eigenvalues --- 0.01521 0.01798 0.01887 0.01988 0.02060 Eigenvalues --- 0.02073 0.02132 0.02136 0.02163 0.02176 Eigenvalues --- 0.02179 0.02188 0.02209 0.02211 0.02217 Eigenvalues --- 0.02239 0.02248 0.02268 0.02276 0.02286 Eigenvalues --- 0.02361 0.02503 0.02523 0.02912 0.03798 Eigenvalues --- 0.04691 0.04926 0.04950 0.05458 0.05560 Eigenvalues --- 0.05610 0.05711 0.05869 0.06121 0.06646 Eigenvalues --- 0.06817 0.08129 0.08780 0.09439 0.12419 Eigenvalues --- 0.13253 0.14853 0.15271 0.15927 0.15955 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16025 0.16073 0.16268 0.16719 0.16953 Eigenvalues --- 0.17289 0.18447 0.19467 0.20429 0.22008 Eigenvalues --- 0.22141 0.22361 0.22745 0.23509 0.23596 Eigenvalues --- 0.24092 0.24335 0.24439 0.24570 0.24979 Eigenvalues --- 0.25049 0.25090 0.25682 0.25882 0.26252 Eigenvalues --- 0.26357 0.27754 0.28670 0.29421 0.31474 Eigenvalues --- 0.32061 0.33386 0.33814 0.34431 0.34466 Eigenvalues --- 0.34516 0.34620 0.34746 0.34874 0.35278 Eigenvalues --- 0.35350 0.35395 0.35407 0.35489 0.35506 Eigenvalues --- 0.35580 0.35586 0.35733 0.35889 0.36398 Eigenvalues --- 0.37202 0.40931 0.41230 0.42416 0.42691 Eigenvalues --- 0.43038 0.44140 0.44701 0.45536 0.46438 Eigenvalues --- 0.46808 0.46882 0.47423 0.47638 0.47824 Eigenvalues --- 0.48346 0.48909 0.49173 0.51775 0.53195 Eigenvalues --- 0.53531 0.55748 0.57099 0.60708 0.62849 Eigenvalues --- 0.65323 0.70509 1.26284 Eigenvalue 2 is 1.80D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50790 -0.50737 -0.46852 -0.46800 -0.07048 D86 D102 D4 D111 D14 1 -0.06997 -0.06997 0.06147 0.05328 -0.04785 Use linear search instead of GDIIS. RFO step: Lambda=-5.75940364D-02 EMin=-5.75940261D-02 I= 1 Eig= -5.76D-02 Dot1= -3.49D-06 I= 1 Stepn= -1.33D-01 RXN= 1.33D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.49D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.33D-01 in eigenvector direction(s). Step.Grad= 1.39D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03530989 RMS(Int)= 0.00023363 Iteration 2 RMS(Cart)= 0.00067527 RMS(Int)= 0.00006500 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30126 0.00000 0.00000 -0.00364 -0.00363 3.29763 R2 3.23245 -0.00001 0.00000 0.00041 0.00036 3.23281 R3 2.55171 0.00000 0.00000 0.00058 0.00058 2.55230 R4 2.53093 0.00000 0.00000 0.00030 0.00030 2.53123 R5 2.65408 -0.00000 0.00000 0.00103 0.00103 2.65511 R6 1.84547 -0.00000 0.00000 0.00130 0.00130 1.84677 R7 2.55032 -0.00000 0.00000 0.00031 0.00031 2.55063 R8 2.73660 0.00000 0.00000 0.00132 0.00132 2.73791 R9 2.53377 -0.00000 0.00000 0.00071 0.00071 2.53448 R10 2.45370 -0.00000 0.00000 -0.00034 -0.00030 2.45339 R11 2.60118 0.00000 0.00000 0.00356 0.00359 2.60476 R12 2.49967 -0.00000 0.00000 -0.00173 -0.00173 2.49794 R13 2.50127 0.00001 0.00000 -0.00250 -0.00250 2.49876 R14 2.55598 0.00001 0.00000 0.00144 0.00144 2.55741 R15 2.19713 0.00000 0.00000 -0.00007 -0.00007 2.19706 R16 2.94780 0.00000 0.00000 0.00976 0.00976 2.95755 R17 2.92116 -0.00000 0.00000 0.00208 0.00208 2.92324 R18 2.89777 -0.00001 0.00000 0.00787 0.00787 2.90563 R19 2.89052 -0.00000 0.00000 0.00052 0.00052 2.89103 R20 2.84345 -0.00000 0.00000 0.00242 0.00242 2.84587 R21 2.06798 0.00000 0.00000 -0.00070 -0.00070 2.06728 R22 2.06558 -0.00000 0.00000 -0.00036 -0.00036 2.06523 R23 2.05970 0.00000 0.00000 -0.00078 -0.00078 2.05891 R24 2.63655 -0.00001 0.00000 0.00077 0.00077 2.63731 R25 2.63854 0.00000 0.00000 0.00196 0.00196 2.64050 R26 2.06171 -0.00000 0.00000 -0.00063 -0.00063 2.06108 R27 2.06546 0.00000 0.00000 -0.00047 -0.00047 2.06499 R28 2.06551 0.00000 0.00000 0.00010 0.00010 2.06561 R29 2.61654 0.00001 0.00000 0.00015 0.00015 2.61669 R30 2.62895 -0.00000 0.00000 0.00018 0.00018 2.62914 R31 2.04877 -0.00000 0.00000 -0.00100 -0.00100 2.04778 R32 2.59450 0.00001 0.00000 0.00213 0.00212 2.59662 R33 2.77717 0.00001 0.00000 0.01389 0.01389 2.79106 R34 2.62017 -0.00001 0.00000 -0.00077 -0.00077 2.61940 R35 2.04741 -0.00000 0.00000 0.00035 0.00035 2.04776 R36 2.61850 0.00000 0.00000 0.00023 0.00023 2.61874 R37 2.04870 -0.00000 0.00000 0.00030 0.00030 2.04900 R38 2.04318 0.00000 0.00000 0.00036 0.00036 2.04354 R39 2.04215 -0.00001 0.00000 -0.00545 -0.00545 2.03670 R40 2.65110 0.00001 0.00000 0.00943 0.00944 2.66053 R41 2.65011 -0.00001 0.00000 0.00362 0.00362 2.65373 R42 2.04368 0.00000 0.00000 -0.00024 -0.00024 2.04344 R43 2.61611 0.00000 0.00000 -0.00339 -0.00339 2.61271 R44 2.05015 -0.00000 0.00000 -0.00053 -0.00053 2.04962 R45 2.61783 0.00000 0.00000 -0.00062 -0.00062 2.61721 R46 2.04866 0.00000 0.00000 -0.00336 -0.00336 2.04530 R47 2.65018 -0.00001 0.00000 0.00122 0.00122 2.65140 R48 2.04980 -0.00000 0.00000 0.00016 0.00016 2.04996 R49 2.64792 -0.00000 0.00000 -0.00329 -0.00329 2.64463 R50 2.05007 -0.00000 0.00000 0.00073 0.00073 2.05080 R51 2.69910 0.00000 0.00000 -0.00075 -0.00075 2.69835 A1 1.56379 -0.00000 0.00000 0.00129 0.00082 1.56461 A2 1.86918 0.00000 0.00000 -0.00027 -0.00027 1.86891 A3 2.09771 0.00000 0.00000 -0.00525 -0.00524 2.09247 A4 1.91097 0.00000 0.00000 0.00659 0.00655 1.91753 A5 2.27379 -0.00000 0.00000 -0.00114 -0.00113 2.27267 A6 1.95556 0.00001 0.00000 0.01003 0.00976 1.96533 A7 1.79354 0.00000 0.00000 -0.00514 -0.00518 1.78835 A8 1.79149 -0.00000 0.00000 0.00270 0.00265 1.79414 A9 1.87372 0.00000 0.00000 0.00378 0.00379 1.87751 A10 1.90488 -0.00000 0.00000 -0.00555 -0.00555 1.89933 A11 1.93162 0.00000 0.00000 0.00732 0.00733 1.93895 A12 1.91957 0.00000 0.00000 0.00395 0.00395 1.92352 A13 1.90865 -0.00000 0.00000 -0.00729 -0.00729 1.90137 A14 1.92475 -0.00000 0.00000 -0.00201 -0.00200 1.92275 A15 1.94176 0.00000 0.00000 0.00035 0.00033 1.94209 A16 1.96967 -0.00000 0.00000 0.01087 0.01087 1.98054 A17 1.85531 0.00000 0.00000 -0.00254 -0.00253 1.85278 A18 1.92035 -0.00000 0.00000 -0.00147 -0.00151 1.91884 A19 1.90039 -0.00000 0.00000 -0.00233 -0.00234 1.89805 A20 1.87281 0.00000 0.00000 -0.00558 -0.00558 1.86723 A21 1.94429 -0.00000 0.00000 0.00557 0.00558 1.94987 A22 1.89323 0.00000 0.00000 -0.00452 -0.00453 1.88871 A23 1.87756 0.00000 0.00000 -0.00155 -0.00155 1.87601 A24 1.89624 0.00000 0.00000 0.00194 0.00195 1.89819 A25 1.94584 0.00000 0.00000 -0.00205 -0.00205 1.94379 A26 1.90573 -0.00000 0.00000 0.00042 0.00041 1.90615 A27 2.14680 -0.00000 0.00000 -0.00344 -0.00345 2.14336 A28 2.10648 0.00000 0.00000 0.00540 0.00540 2.11188 A29 2.02990 -0.00000 0.00000 -0.00197 -0.00197 2.02793 A30 1.92530 0.00000 0.00000 -0.00143 -0.00143 1.92387 A31 1.93065 0.00000 0.00000 -0.00074 -0.00074 1.92990 A32 1.92001 0.00000 0.00000 0.00183 0.00183 1.92184 A33 1.89954 -0.00000 0.00000 0.00069 0.00069 1.90023 A34 1.89644 -0.00000 0.00000 0.00007 0.00007 1.89651 A35 1.89115 -0.00000 0.00000 -0.00040 -0.00040 1.89075 A36 1.98260 -0.00000 0.00000 -0.00507 -0.00535 1.97725 A37 2.10903 0.00000 0.00000 -0.00390 -0.00387 2.10515 A38 2.19126 0.00000 0.00000 0.00846 0.00849 2.19975 A39 2.08244 -0.00000 0.00000 0.00059 0.00059 2.08304 A40 2.04284 0.00000 0.00000 -0.00234 -0.00234 2.04050 A41 2.15790 0.00000 0.00000 0.00174 0.00174 2.15965 A42 2.13397 -0.00000 0.00000 0.00016 0.00016 2.13414 A43 2.05655 0.00000 0.00000 -0.00055 -0.00055 2.05600 A44 2.09263 -0.00000 0.00000 0.00039 0.00039 2.09302 A45 2.00061 -0.00001 0.00000 -0.01137 -0.01162 1.98899 A46 2.07733 -0.00002 0.00000 -0.00312 -0.00303 2.07430 A47 2.20524 0.00003 0.00000 0.01447 0.01455 2.21980 A48 2.04862 -0.00000 0.00000 -0.00045 -0.00045 2.04817 A49 2.11053 -0.00000 0.00000 -0.00100 -0.00100 2.10952 A50 2.12404 0.00000 0.00000 0.00145 0.00145 2.12549 A51 2.06650 0.00000 0.00000 0.00060 0.00059 2.06710 A52 2.12153 -0.00000 0.00000 0.00030 0.00030 2.12183 A53 2.09516 0.00000 0.00000 -0.00089 -0.00089 2.09426 A54 1.92681 -0.00000 0.00000 -0.00574 -0.00578 1.92103 A55 2.14392 -0.00000 0.00000 0.00441 0.00441 2.14834 A56 2.21242 0.00000 0.00000 0.00139 0.00140 2.21382 A57 1.92219 0.00001 0.00000 0.00480 0.00429 1.92648 A58 2.10654 -0.00001 0.00000 -0.00756 -0.00761 2.09893 A59 2.25446 0.00001 0.00000 0.00276 0.00270 2.25716 A60 2.06894 0.00000 0.00000 0.00032 0.00032 2.06925 A61 2.08479 -0.00000 0.00000 -0.00023 -0.00023 2.08456 A62 2.12946 -0.00000 0.00000 -0.00009 -0.00009 2.12937 A63 2.12509 0.00003 0.00000 0.01740 0.01739 2.14248 A64 2.08541 -0.00002 0.00000 -0.00968 -0.00969 2.07572 A65 2.07269 -0.00001 0.00000 -0.00771 -0.00771 2.06498 A66 2.00193 -0.00000 0.00000 0.00178 0.00165 2.00358 A67 2.12295 0.00000 0.00000 -0.00152 -0.00161 2.12134 A68 2.15830 0.00000 0.00000 -0.00014 -0.00023 2.15807 A69 2.10948 0.00000 0.00000 0.00183 0.00183 2.11130 A70 2.10185 0.00001 0.00000 0.01075 0.01075 2.11260 A71 2.07185 -0.00001 0.00000 -0.01260 -0.01260 2.05925 A72 2.11029 0.00001 0.00000 0.00471 0.00471 2.11500 A73 2.07361 -0.00000 0.00000 -0.00220 -0.00220 2.07141 A74 2.09928 -0.00000 0.00000 -0.00251 -0.00251 2.09677 A75 2.09097 0.00000 0.00000 0.00167 0.00167 2.09264 A76 2.09886 -0.00000 0.00000 -0.00055 -0.00055 2.09831 A77 2.09335 -0.00000 0.00000 -0.00113 -0.00112 2.09223 A78 2.09012 0.00000 0.00000 -0.00012 -0.00012 2.09000 A79 2.10007 0.00000 0.00000 0.00104 0.00104 2.10111 A80 2.09299 -0.00000 0.00000 -0.00092 -0.00092 2.09208 A81 2.09282 -0.00000 0.00000 -0.00037 -0.00038 2.09244 A82 2.09457 0.00000 0.00000 0.00106 0.00107 2.09563 A83 2.09580 0.00000 0.00000 -0.00069 -0.00069 2.09511 A84 3.14157 -0.00000 0.00000 0.00605 0.00605 3.14762 A85 3.14150 -0.00000 0.00000 -0.00317 -0.00317 3.13832 D1 0.00674 0.00001 0.00000 0.04557 0.04540 0.05214 D2 3.12357 0.00000 0.00000 0.02424 0.02427 -3.13534 D3 -0.00395 -0.00000 0.00000 -0.05104 -0.05125 -0.05520 D4 3.13764 -0.00000 0.00000 -0.01628 -0.01665 3.12099 D5 -2.81080 -0.00000 0.00000 -0.00241 -0.00239 -2.81319 D6 -0.73080 0.00000 0.00000 0.00141 0.00141 -0.72939 D7 1.39051 0.00000 0.00000 -0.00005 -0.00007 1.39044 D8 3.10525 0.00000 0.00000 0.01745 0.01744 3.12269 D9 0.00006 0.00000 0.00000 0.01223 0.01222 0.01228 D10 -0.98466 0.00000 0.00000 0.00318 0.00320 -0.98146 D11 1.10166 -0.00000 0.00000 0.00606 0.00607 1.10773 D12 -3.12214 0.00000 0.00000 0.00328 0.00330 -3.11885 D13 2.11194 0.00000 0.00000 0.00978 0.00977 2.12172 D14 -2.08492 -0.00000 0.00000 0.01266 0.01265 -2.07227 D15 -0.02554 -0.00000 0.00000 0.00988 0.00988 -0.01567 D16 -0.00525 -0.00000 0.00000 0.00162 0.00160 -0.00365 D17 -3.13942 -0.00000 0.00000 -0.00594 -0.00593 3.13784 D18 -3.10560 0.00000 0.00000 -0.00421 -0.00424 -3.10983 D19 0.04343 -0.00000 0.00000 -0.01176 -0.01177 0.03165 D20 -0.00750 -0.00000 0.00000 -0.02616 -0.02608 -0.03358 D21 -3.12296 -0.00000 0.00000 -0.00343 -0.00337 -3.12633 D22 0.00443 0.00000 0.00000 -0.01483 -0.01474 -0.01032 D23 -3.13628 0.00000 0.00000 -0.00212 -0.00226 -3.13854 D24 0.00520 -0.00000 0.00000 -0.02265 -0.02261 -0.01741 D25 -3.14127 -0.00000 0.00000 0.00320 0.00324 -3.13803 D26 0.00782 -0.00000 0.00000 -0.01439 -0.01436 -0.00654 D27 -3.14157 -0.00000 0.00000 -0.00645 -0.00646 3.13516 D28 -0.00824 0.00000 0.00000 0.02364 0.02370 0.01546 D29 3.13834 -0.00000 0.00000 -0.00280 -0.00275 3.13558 D30 -0.92411 -0.00000 0.00000 -0.00420 -0.00420 -0.92832 D31 1.24436 -0.00000 0.00000 0.00236 0.00237 1.24673 D32 -2.99053 0.00000 0.00000 -0.00007 -0.00006 -2.99059 D33 -2.99466 0.00000 0.00000 -0.00194 -0.00196 -2.99662 D34 -0.82619 -0.00000 0.00000 0.00461 0.00462 -0.82157 D35 1.22211 0.00000 0.00000 0.00219 0.00218 1.22429 D36 1.17243 0.00000 0.00000 0.00270 0.00269 1.17512 D37 -2.94229 0.00000 0.00000 0.00925 0.00926 -2.93302 D38 -0.89399 0.00000 0.00000 0.00683 0.00683 -0.88716 D39 1.16659 -0.00000 0.00000 -0.00138 -0.00137 1.16521 D40 -0.91795 0.00000 0.00000 -0.00044 -0.00044 -0.91839 D41 -3.01892 -0.00000 0.00000 -0.00095 -0.00094 -3.01986 D42 -3.06532 -0.00000 0.00000 0.00222 0.00222 -3.06309 D43 1.13333 0.00000 0.00000 0.00316 0.00316 1.13649 D44 -0.96763 0.00000 0.00000 0.00265 0.00265 -0.96498 D45 -0.95889 -0.00000 0.00000 -0.00559 -0.00559 -0.96448 D46 -3.04342 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0.00000 -0.01937 -0.01938 -1.26759 D65 -2.18175 0.00000 0.00000 0.01224 0.01224 -2.16951 D66 0.93196 0.00000 0.00000 -0.01201 -0.01201 0.91995 D67 -0.11669 -0.00000 0.00000 0.00540 0.00540 -0.11128 D68 2.99702 -0.00000 0.00000 -0.01886 -0.01884 2.97818 D69 -0.00169 0.00000 0.00000 -0.00073 -0.00074 -0.00243 D70 3.14081 0.00000 0.00000 0.00124 0.00123 -3.14115 D71 3.13601 0.00000 0.00000 -0.00392 -0.00392 3.13209 D72 -0.00468 -0.00000 0.00000 -0.00196 -0.00196 -0.00664 D73 -3.14157 -0.00000 0.00000 -0.00154 -0.00155 3.14007 D74 0.00834 -0.00000 0.00000 -0.00132 -0.00132 0.00702 D75 0.00383 0.00000 0.00000 0.00160 0.00159 0.00542 D76 -3.12945 0.00000 0.00000 0.00182 0.00182 -3.12763 D77 -3.13860 -0.00000 0.00000 0.00281 0.00280 -3.13579 D78 0.00300 0.00000 0.00000 0.00180 0.00180 0.00480 D79 0.00211 0.00000 0.00000 0.00088 0.00088 0.00299 D80 -3.13948 0.00000 0.00000 -0.00012 -0.00012 -3.13960 D81 -0.00054 -0.00000 0.00000 -0.00022 -0.00022 -0.00076 D82 -3.14083 -0.00000 0.00000 -0.00029 -0.00029 -3.14112 D83 3.13257 -0.00000 0.00000 -0.00045 -0.00045 3.13212 D84 -0.00772 -0.00000 0.00000 -0.00052 -0.00053 -0.00824 D85 0.00071 0.00000 0.00000 0.04874 0.04863 0.04934 D86 -3.14087 -0.00000 0.00000 0.01019 0.00999 -3.13088 D87 3.14134 0.00000 0.00000 0.03493 0.03489 -3.10695 D88 -0.00024 -0.00000 0.00000 -0.00362 -0.00375 -0.00399 D89 -3.09031 -0.00001 0.00000 -0.01375 -0.01374 -3.10405 D90 0.05163 -0.00000 0.00000 -0.01318 -0.01317 0.03847 D91 0.05228 -0.00000 0.00000 0.00061 0.00059 0.05288 D92 -3.08896 -0.00000 0.00000 0.00118 0.00117 -3.08779 D93 -3.14149 0.00000 0.00000 -0.00034 -0.00034 3.14135 D94 0.00153 -0.00000 0.00000 0.00065 0.00065 0.00217 D95 0.00009 -0.00000 0.00000 0.00068 0.00068 0.00077 D96 -3.14007 -0.00000 0.00000 0.00166 0.00166 -3.13841 D97 3.14076 -0.00000 0.00000 0.00003 0.00003 3.14079 D98 -0.00228 0.00000 0.00000 -0.00096 -0.00096 -0.00324 D99 -0.00212 -0.00000 0.00000 0.00011 0.00010 -0.00202 D100 3.13803 0.00000 0.00000 -0.00089 -0.00089 3.13714 D101 -3.13930 -0.00000 0.00000 -0.00059 -0.00060 -3.13990 D102 0.00607 -0.00000 0.00000 0.00438 0.00440 0.01047 D103 0.00194 -0.00000 0.00000 -0.00116 -0.00117 0.00078 D104 -3.13587 -0.00000 0.00000 0.00381 0.00383 -3.13204 D105 3.13982 -0.00000 0.00000 -0.00171 -0.00170 3.13812 D106 -0.00036 -0.00000 0.00000 -0.00033 -0.00032 -0.00069 D107 -0.00143 0.00000 0.00000 -0.00116 -0.00116 -0.00259 D108 3.14157 0.00000 0.00000 0.00022 0.00022 -3.14139 D109 -0.00113 0.00000 0.00000 0.00214 0.00214 0.00102 D110 -3.14090 0.00000 0.00000 0.00290 0.00289 -3.13801 D111 3.13676 0.00000 0.00000 -0.00269 -0.00266 3.13409 D112 -0.00302 0.00000 0.00000 -0.00194 -0.00191 -0.00493 D113 0.00011 -0.00000 0.00000 0.00246 0.00246 0.00257 D114 -3.14073 -0.00000 0.00000 0.00069 0.00069 -3.14004 D115 3.14027 0.00000 0.00000 0.00106 0.00107 3.14134 D116 -0.00057 0.00000 0.00000 -0.00071 -0.00071 -0.00128 D117 -0.00023 0.00000 0.00000 -0.00083 -0.00083 -0.00106 D118 -3.14123 0.00000 0.00000 -0.00038 -0.00038 3.14157 D119 3.13955 0.00000 0.00000 -0.00158 -0.00157 3.13798 D120 -0.00145 0.00000 0.00000 -0.00113 -0.00112 -0.00258 D121 0.00073 -0.00000 0.00000 -0.00145 -0.00145 -0.00072 D122 -3.14145 -0.00000 0.00000 -0.00190 -0.00190 3.13984 D123 3.14158 -0.00000 0.00000 0.00031 0.00031 -3.14129 D124 -0.00060 -0.00000 0.00000 -0.00014 -0.00014 -0.00074 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.143369 0.000006 NO RMS Displacement 0.035553 0.000004 NO Predicted change in Energy=-5.094964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737375 -1.717977 2.552843 2 9 0 -3.544930 -1.156957 1.717172 3 9 0 -7.002338 -1.151437 -1.428201 4 8 0 -0.871059 0.335325 -1.257618 5 7 0 -2.163325 2.053381 0.737225 6 7 0 1.568459 -1.018743 0.241474 7 7 0 -1.864048 2.762875 -0.371308 8 7 0 -3.545073 3.742810 0.765873 9 7 0 8.668782 0.872088 -1.714896 10 6 0 -1.559477 -0.183262 -0.148007 11 6 0 -0.877910 -1.537581 0.240234 12 6 0 -1.451836 0.823671 1.021366 13 6 0 -3.036048 -0.446643 -0.486484 14 6 0 -0.787920 -2.478572 -0.962652 15 6 0 0.482978 -1.367664 0.862371 16 6 0 -3.955034 -0.916174 0.453049 17 6 0 -3.528254 -0.231130 -1.776335 18 6 0 2.663322 -0.966274 1.077213 19 6 0 -5.288186 -1.160352 0.169412 20 6 0 -4.858440 -0.462319 -2.112212 21 6 0 -3.166125 2.646860 1.401274 22 6 0 2.382131 -1.278217 2.385532 23 6 0 -5.717294 -0.923037 -1.127081 24 6 0 3.972386 -0.579241 0.513315 25 6 0 -2.712908 3.773706 -0.300915 26 6 0 5.151631 -0.541653 1.281515 27 6 0 4.051002 -0.231957 -0.845085 28 6 0 6.357733 -0.171708 0.715824 29 6 0 5.253659 0.142111 -1.421127 30 6 0 6.416230 0.174052 -0.642707 31 6 0 7.659917 0.556707 -1.230700 32 1 0 -1.520635 -1.995665 0.997732 33 1 0 -0.398266 1.067300 1.179501 34 1 0 -1.866195 0.410556 1.940451 35 1 0 -0.130782 -2.056019 -1.723700 36 1 0 -1.776686 -2.639514 -1.399147 37 1 0 -0.387006 -3.447178 -0.653006 38 1 0 -1.084507 1.287643 -1.308426 39 1 0 -2.833768 0.120864 -2.530031 40 1 0 -5.962282 -1.523406 0.936249 41 1 0 -5.228137 -0.291587 -3.117125 42 1 0 -3.578657 2.255059 2.320909 43 1 0 3.041121 -1.305837 3.237923 44 1 0 -2.738303 4.544902 -1.058488 45 1 0 5.143301 -0.809596 2.332477 46 1 0 3.148017 -0.258618 -1.441186 47 1 0 7.259633 -0.150124 1.318226 48 1 0 5.299351 0.409348 -2.471954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.399003 0.000000 3 F 8.721974 4.674085 0.000000 4 O 4.617653 4.269176 6.311270 0.000000 5 N 5.092512 3.629793 6.194834 2.932757 0.000000 6 N 2.553831 5.323865 8.732925 3.167338 4.859005 7 N 5.949462 4.748915 6.545294 2.768496 1.349738 8 N 7.166089 4.991262 6.381245 4.780776 2.182709 9 N 9.371726 12.847991 15.803824 9.565866 11.168836 10 C 3.863350 2.892922 5.674592 1.405022 2.480088 11 C 2.826632 3.072331 6.359355 2.398204 3.846336 12 C 3.687552 2.964469 6.380400 2.401989 1.448841 13 C 5.009244 2.370571 4.137030 2.427612 2.917058 14 C 3.906882 4.065615 6.371578 2.830536 5.031890 15 C 1.745030 4.122999 7.830927 3.037753 4.326908 16 C 5.202954 1.350618 3.588943 3.742129 3.479832 17 C 6.256844 3.614142 3.610736 2.765976 3.660602 18 C 2.540041 6.244061 9.986809 4.431416 5.703545 19 C 6.503774 2.331204 2.343238 4.876933 4.518323 20 C 7.392737 4.107556 2.353519 4.155211 4.659579 21 C 5.967849 3.835663 6.095040 4.204786 1.341188 22 C 1.710731 5.965858 10.130591 5.143861 5.871766 23 C 7.472384 3.586594 1.339469 5.008643 4.996538 24 C 3.990199 7.634989 11.159814 5.237518 6.680403 25 C 7.085688 5.392251 6.627746 4.016236 2.083097 26 C 4.741905 8.729179 12.467291 6.594625 7.780684 27 C 4.973358 8.069633 11.106835 4.971789 6.807668 28 C 6.111792 10.001807 13.566436 7.510459 8.806810 29 C 6.296759 9.431419 12.324073 6.129946 7.957581 30 C 6.785330 10.323049 13.506735 7.314965 8.890718 31 C 8.210418 11.712181 14.762739 8.533891 10.129603 32 H 2.755738 2.306251 6.053671 3.307879 4.108003 33 H 3.306587 3.890746 7.438862 2.588217 2.069637 34 H 3.418225 2.307618 6.337791 3.350164 2.057891 35 H 4.376846 4.929941 6.937137 2.546325 5.203322 36 H 4.773673 3.877642 5.433475 3.112854 5.170768 37 H 3.812064 4.564574 7.045138 3.860984 5.945099 38 H 5.221342 4.602607 6.401888 0.977267 2.436163 39 H 6.478426 4.491916 4.495526 2.348884 3.854747 40 H 6.894682 2.566654 2.609732 5.847091 5.221598 41 H 8.352871 5.191578 2.596073 4.778589 5.454168 42 H 5.870856 3.465183 6.114052 4.880811 2.133517 43 H 2.438532 6.760985 11.075541 6.181298 6.680127 44 H 8.021578 6.392663 7.125094 4.609424 3.124557 45 H 4.503987 8.716916 12.719123 7.097334 8.008012 46 H 4.888066 7.455051 10.189553 4.066871 6.188794 47 H 6.820724 10.858703 14.558478 8.542762 9.694593 48 H 7.112363 9.910772 12.444156 6.289202 8.288137 6 7 8 9 10 6 N 0.000000 7 N 5.143758 0.000000 8 N 7.006825 2.253729 0.000000 9 N 7.603763 10.785213 12.789586 0.000000 10 C 3.260937 2.970243 4.493529 10.401259 0.000000 11 C 2.500783 4.454253 5.939072 10.038345 1.565070 12 C 3.622831 2.422802 3.601152 10.484101 1.546910 13 C 4.696670 3.418750 4.402161 11.842766 1.537595 14 C 3.022175 5.383354 7.021060 10.060915 2.554877 15 C 1.298279 4.908344 6.507799 8.869396 2.568131 16 C 5.528495 4.311285 4.687436 12.932850 2.576261 17 C 5.537904 3.702398 4.717553 12.246982 2.555353 18 C 1.378382 6.041675 7.798498 6.873209 4.466128 19 C 6.858486 5.235342 5.237863 14.229490 3.867652 20 C 6.866912 4.732759 5.262263 13.598686 3.849563 21 C 6.099022 2.202478 1.322287 12.366299 3.604327 22 C 2.307894 6.477703 7.935097 7.807644 4.811863 23 C 7.413791 5.385596 5.483789 14.509555 4.335123 24 C 2.458846 6.783529 8.675027 5.396982 5.585307 25 C 6.449175 1.321854 1.353325 11.830537 4.124485 26 C 3.761438 7.929154 9.708510 4.831925 6.871022 27 C 2.821819 6.646902 8.723206 4.826943 5.653828 28 C 4.886678 8.797233 10.648545 3.512671 7.964204 29 C 4.206248 7.657172 9.755290 3.504602 6.938698 30 C 5.070052 8.679786 10.674629 2.590527 7.999020 31 C 6.461826 9.813850 11.819025 1.162635 9.312197 32 H 3.326981 4.963456 6.089516 10.927332 2.144535 33 H 3.016535 2.725527 4.151124 9.519822 2.162081 34 H 4.089776 3.298126 3.911800 11.160660 2.192795 35 H 2.797368 5.296689 7.175081 9.273954 2.833938 36 H 4.063069 5.499990 6.967680 11.024466 2.765087 37 H 3.243645 6.389504 7.980134 10.089151 3.504692 38 H 3.841854 1.913683 4.047832 9.770597 1.932804 39 H 5.325369 3.546923 4.948478 11.555841 2.718520 40 H 7.579542 6.072678 5.796978 15.061042 4.728243 41 H 7.615948 5.309081 5.846942 14.015875 4.720854 42 H 6.444737 3.231995 2.152364 12.969198 4.014728 43 H 3.351098 7.324045 8.658973 7.806685 5.821529 44 H 7.154876 2.100514 2.150005 12.001751 4.957231 45 H 4.146749 8.317208 9.933101 5.624793 7.174422 46 H 2.429844 5.949358 8.104319 5.642008 4.882468 47 H 5.856906 9.725309 11.497900 3.497205 8.940226 48 H 4.829254 7.827266 9.990962 3.484298 7.266047 11 12 13 14 15 11 C 0.000000 12 C 2.552463 0.000000 13 C 2.525039 2.529237 0.000000 14 C 1.529868 3.909209 3.067500 0.000000 15 C 1.505969 2.927581 3.879592 2.485962 0.000000 16 C 3.146447 3.100975 1.395606 3.804722 4.479658 17 C 3.577386 3.640227 1.397294 3.636277 4.934011 18 C 3.683375 4.487933 5.932789 4.284759 2.227369 19 C 4.426946 4.402244 2.451878 4.824071 5.816313 20 C 4.747084 4.803960 2.442202 4.685713 6.180497 21 C 4.908511 2.531232 3.626335 6.124872 5.451859 22 C 3.911194 4.580195 6.188429 4.764494 2.436145 23 C 5.066246 5.085366 2.797570 5.171601 6.526790 24 C 4.951601 5.625696 7.080630 5.333521 3.594359 25 C 5.645336 3.470077 4.236768 6.575291 6.164463 26 C 6.199314 6.748152 8.376929 6.638238 4.759653 27 C 5.213132 5.905863 7.099364 5.336316 4.115341 28 C 7.378775 7.878673 9.474400 7.694105 5.997043 29 C 6.570968 7.168958 8.362980 6.601428 5.500289 30 C 7.544121 8.068309 9.473924 7.683655 6.312340 31 C 8.913146 9.389734 10.768669 8.980574 7.719624 32 H 1.093956 2.820274 2.626565 2.147830 2.104085 33 H 2.810282 1.092872 3.467769 4.160992 2.608872 34 H 2.768155 1.089529 2.827253 4.235297 3.137346 35 H 2.164258 4.192039 3.544203 1.090677 2.745596 36 H 2.170167 4.237695 2.688426 1.092744 3.440661 37 H 2.164585 4.709303 4.006041 1.093074 2.716177 38 H 3.228455 2.403775 2.737124 3.793666 3.770945 39 H 3.774942 3.875061 2.130509 3.660497 4.972415 40 H 5.131810 5.085286 3.427306 5.593942 6.447564 41 H 5.634610 5.712386 3.427764 5.398165 7.043519 42 H 5.099741 2.874205 3.933837 6.401347 5.634566 43 H 4.939499 5.443766 7.179234 5.803592 3.491585 44 H 6.491867 4.452904 5.033027 7.289881 7.001770 45 H 6.415795 6.919711 8.659101 6.987326 4.918461 46 H 4.546538 5.328617 6.260150 4.544094 3.693074 47 H 8.325065 8.770751 10.456861 8.682579 6.900236 48 H 7.021755 7.612718 8.611254 6.904560 6.121515 16 17 18 19 20 16 C 0.000000 17 C 2.370987 0.000000 18 C 6.647911 6.857025 0.000000 19 C 1.384690 2.783297 8.005513 0.000000 20 C 2.757298 1.391279 8.185555 2.424405 0.000000 21 C 3.770506 4.302460 6.866018 4.529403 4.987535 22 C 6.635151 7.304121 1.374073 7.984913 8.562784 23 C 2.366943 2.385825 8.665766 1.386126 1.385776 24 C 7.934805 7.850050 1.476965 9.285157 9.213607 25 C 4.909818 4.345155 7.298664 5.585534 5.082127 26 C 9.151938 9.208001 2.532533 10.517097 10.570014 27 C 8.139405 7.636253 2.481957 9.439892 9.002047 28 C 10.342941 10.195446 3.796131 11.700573 11.570859 29 C 9.456877 8.797016 3.765643 10.740424 10.153693 30 C 10.485819 10.017089 4.282849 11.808198 11.387828 31 C 11.828418 11.229140 5.710682 13.136284 12.590661 32 H 2.718139 3.852216 4.309461 3.946936 4.812883 33 H 4.136725 4.496634 3.676848 5.467543 5.750501 34 H 2.887182 4.121735 4.812210 4.161052 5.112682 35 H 4.545590 3.856918 4.103617 5.566409 5.004156 36 H 3.338522 3.001762 5.352173 4.120550 3.840033 37 H 4.512224 4.633819 4.295701 5.470604 5.570673 38 H 4.024863 2.915049 4.981731 5.084053 4.236863 39 H 3.351336 1.083637 6.664239 3.866869 2.148016 40 H 2.152035 3.866856 8.644727 1.083629 3.411376 41 H 3.841490 2.165865 8.962298 3.399954 1.084286 42 H 3.699632 4.792816 7.133447 4.383658 5.354862 43 H 7.540129 8.333935 2.219617 8.877740 9.578023 44 H 5.795561 4.893855 8.006986 6.368639 5.538735 45 H 9.291034 9.613159 2.783978 10.659165 10.950374 46 H 7.380640 6.684735 2.660459 8.635779 8.037110 47 H 11.274046 11.223251 4.674426 12.640731 12.598137 48 H 9.795728 8.878103 4.630073 11.024369 10.201468 21 22 23 24 25 21 C 0.000000 22 C 6.867178 0.000000 23 C 5.064109 8.835456 0.000000 24 C 7.883815 2.553953 9.833565 0.000000 25 C 2.091085 7.661485 5.636336 8.018994 0.000000 26 C 8.908761 3.071076 11.139134 1.407893 9.109192 27 C 8.088303 3.783739 9.796771 1.404293 7.879844 28 C 9.955804 4.451707 12.237936 2.428368 9.943670 29 C 9.226726 4.975305 11.026460 2.429830 8.826639 30 C 10.105156 5.249122 12.192647 2.806459 9.819139 31 C 11.335749 6.655757 13.459203 4.234365 10.899958 32 H 4.942015 4.203844 4.824656 5.693346 6.032714 33 H 3.194563 3.832306 6.129749 4.717786 3.856660 34 H 2.642268 4.593292 5.100900 6.091424 4.129336 35 H 6.410604 4.879087 5.731381 4.901132 6.532794 36 H 6.141551 5.785558 4.306821 6.399536 6.573585 37 H 7.005774 4.648142 5.916757 5.346930 7.594403 38 H 3.677374 5.678605 5.136410 5.690006 3.138037 39 H 4.684685 7.302451 3.372347 7.488380 4.280984 40 H 5.042406 8.472884 2.162820 9.988390 6.336276 41 H 5.770813 9.442926 2.144360 9.895072 5.548335 42 H 1.081397 6.929590 5.153901 8.265525 3.151154 43 H 7.584655 1.077776 9.793346 2.969627 8.451862 44 H 3.136244 8.484624 6.227154 8.588408 1.081344 45 H 9.047695 2.801157 11.398857 2.175651 9.468972 46 H 7.509312 4.033601 8.895722 2.145334 7.204880 47 H 10.794741 5.118766 13.227908 3.411453 10.838340 48 H 9.574583 5.912125 11.178122 3.413206 8.957043 26 27 28 29 30 26 C 0.000000 27 C 2.414482 0.000000 28 C 1.382588 2.785870 0.000000 29 C 2.789663 1.384967 2.425700 0.000000 30 C 2.411240 2.408341 1.403060 1.399475 0.000000 31 C 3.716062 3.714156 2.452596 2.449128 1.427906 32 H 6.834750 6.127788 8.091660 7.504134 8.390027 33 H 5.779316 5.057965 6.884305 6.289953 7.110253 34 H 7.112720 6.571549 8.334971 7.878109 8.679125 35 H 6.263266 4.646126 7.183503 5.823704 7.000367 36 H 7.719361 6.329713 8.759676 7.560665 8.695529 37 H 6.546827 5.483654 7.621935 6.729792 7.706974 38 H 6.995966 5.375624 7.849473 6.441840 7.612118 39 H 8.873185 7.096731 9.752172 8.163124 9.440725 40 H 11.162531 10.252163 12.395904 11.581386 12.593730 41 H 11.276087 9.553436 12.204025 10.626972 11.913474 42 H 9.226043 8.626730 10.353615 9.822281 10.630682 43 H 2.977542 4.340971 4.318234 5.357109 5.351702 44 H 9.674695 8.304131 10.398676 9.131678 10.152964 45 H 1.084612 3.409352 2.120215 3.873947 3.382252 46 H 3.392297 1.082326 3.868141 2.143528 3.392048 47 H 2.144368 3.870648 1.084794 3.407842 2.159091 48 H 3.874888 2.148569 3.408771 1.085237 2.156137 31 32 33 34 35 31 C 0.000000 32 H 9.785859 0.000000 33 H 8.426393 3.267186 0.000000 34 H 10.041134 2.607303 1.779093 0.000000 35 H 8.231912 3.056391 4.272616 4.745699 0.000000 36 H 9.964621 2.495022 4.721222 4.523699 1.776176 37 H 9.006542 2.473245 4.872240 4.878128 1.774080 38 H 8.775264 4.035924 2.590224 3.454782 3.501732 39 H 10.582800 4.318463 4.537405 4.583157 3.563022 40 H 13.949438 4.467106 6.142409 4.639672 6.431594 41 H 13.052974 5.794955 6.605696 6.113487 5.571166 42 H 11.908143 4.904580 3.581685 2.545479 6.843399 43 H 6.691108 5.128736 4.658139 5.358282 5.936450 44 H 11.138148 6.963460 4.751640 5.181411 7.128383 45 H 4.571254 6.899010 5.963310 7.125693 6.769201 46 H 4.589804 5.546347 4.604583 6.084866 3.749798 47 H 2.675230 8.977852 7.755307 9.164184 8.216080 48 H 2.671085 8.020911 6.799182 8.415128 6.010346 36 37 38 39 40 36 H 0.000000 37 H 1.772077 0.000000 38 H 3.988722 4.830592 0.000000 39 H 3.164808 4.716015 2.431791 0.000000 40 H 4.921279 6.108218 6.060796 4.950385 0.000000 41 H 4.514059 6.282212 4.789052 2.499559 4.299556 42 H 6.406463 7.179576 4.508742 5.351754 4.677151 43 H 6.818531 5.610412 6.664551 8.355782 9.295499 44 H 7.256486 8.340645 3.661591 4.663332 7.155234 45 H 8.072164 6.815735 7.512668 9.388470 11.215745 46 H 5.470204 4.825405 4.508083 6.091908 9.499970 47 H 9.758905 8.557301 8.865165 10.805520 13.298527 48 H 7.779253 7.107463 6.548194 8.138441 11.923748 41 42 43 44 45 41 H 0.000000 42 H 6.227231 0.000000 43 H 10.478357 7.572473 0.000000 44 H 5.816260 4.167721 9.278579 0.000000 45 H 11.727456 9.244718 2.342061 10.113801 0.000000 46 H 8.542237 8.106792 4.796056 7.607170 4.304099 47 H 13.252801 11.147143 4.776688 11.298263 2.437718 48 H 10.570504 10.256570 6.375276 9.149021 4.959105 46 47 48 46 H 0.000000 47 H 4.952929 0.000000 48 H 2.477276 4.303623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741142 0.0619998 0.0593140 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3088.6764722560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000789 -0.008802 -0.000984 Rot= 1.000000 0.000062 -0.000167 0.000082 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2313 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3379 2813. Error on total polarization charges = 0.01058 SCF Done: E(RPBE1PBE) = -1793.75028849 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000647517 0.004376143 0.002071927 2 9 -0.000015196 0.000245953 -0.000051136 3 9 0.000161745 0.000049553 0.000018415 4 8 -0.001137014 -0.001075666 -0.000329184 5 7 0.001330579 -0.004230869 -0.000023609 6 7 0.000382318 0.001763772 -0.002662714 7 7 0.000181217 0.001453531 0.003631946 8 7 0.001155818 0.003451016 0.000505989 9 7 0.000188990 -0.000130339 0.000139089 10 6 -0.000082791 -0.000357270 0.000592839 11 6 0.000315889 0.000571255 -0.000647554 12 6 -0.000238413 -0.000844776 0.000849906 13 6 0.000983189 0.000257013 -0.000200175 14 6 -0.000234599 0.000619122 -0.000085694 15 6 0.001627230 -0.001847288 -0.000529068 16 6 0.000218965 -0.000011851 0.000220612 17 6 0.000705673 -0.000017639 0.001123092 18 6 -0.000823182 0.002382758 0.000332397 19 6 0.000163594 0.000004325 0.000090931 20 6 0.000075325 0.000097890 -0.000112189 21 6 0.000715639 -0.000705903 -0.002404339 22 6 0.001777285 -0.003716619 -0.002153559 23 6 -0.000205349 -0.000013384 -0.000227556 24 6 -0.000255167 0.000477085 0.000795277 25 6 -0.003640444 -0.000454342 -0.002436777 26 6 -0.004471921 -0.001296641 0.000075608 27 6 -0.000146081 -0.000308149 0.001953374 28 6 0.001122520 0.000637574 -0.001734587 29 6 -0.000201169 -0.000134227 -0.000655158 30 6 0.000830086 -0.000166438 0.001176432 31 6 0.000048468 0.000357270 -0.000343231 32 1 -0.000198233 0.000139862 0.000083348 33 1 0.000403369 -0.000593444 0.000004186 34 1 0.000048419 -0.000139377 0.000386624 35 1 0.000150761 -0.000009820 -0.000346471 36 1 -0.000104308 -0.000037017 -0.000214701 37 1 0.000035306 0.000167329 0.000154559 38 1 0.000101705 -0.000616950 -0.000053417 39 1 0.000352932 0.000242582 -0.000376876 40 1 0.000034927 0.000051977 -0.000155635 41 1 0.000113852 0.000003383 0.000080594 42 1 0.000292920 -0.000154274 -0.000213787 43 1 0.002189820 -0.000407034 0.001377477 44 1 -0.000065465 0.000307084 0.000135985 45 1 -0.001797269 -0.000281738 0.000474080 46 1 -0.001076137 -0.000023322 -0.000619205 47 1 -0.000134404 0.000018419 0.000050975 48 1 -0.000233879 -0.000100521 0.000250960 ------------------------------------------------------------------- Cartesian Forces: Max 0.004471921 RMS 0.001180234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006283046 RMS 0.001114000 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 ITU= 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00086 0.00282 0.00381 0.00548 Eigenvalues --- 0.00705 0.01007 0.01192 0.01404 0.01508 Eigenvalues --- 0.01762 0.01876 0.01981 0.02038 0.02072 Eigenvalues --- 0.02129 0.02136 0.02158 0.02170 0.02178 Eigenvalues --- 0.02190 0.02208 0.02210 0.02215 0.02229 Eigenvalues --- 0.02240 0.02264 0.02272 0.02280 0.02289 Eigenvalues --- 0.02504 0.02519 0.02752 0.02935 0.03735 Eigenvalues --- 0.04722 0.04752 0.04963 0.05387 0.05597 Eigenvalues --- 0.05664 0.05686 0.05921 0.06288 0.06669 Eigenvalues --- 0.06981 0.08113 0.08761 0.09472 0.11215 Eigenvalues --- 0.12761 0.14550 0.14818 0.15932 0.15982 Eigenvalues --- 0.15998 0.16003 0.16004 0.16007 0.16016 Eigenvalues --- 0.16025 0.16071 0.16305 0.16505 0.16973 Eigenvalues --- 0.17723 0.18885 0.19347 0.19990 0.21815 Eigenvalues --- 0.22124 0.22507 0.22818 0.23461 0.23627 Eigenvalues --- 0.24162 0.24377 0.24490 0.24945 0.24980 Eigenvalues --- 0.25067 0.25320 0.25734 0.26132 0.26196 Eigenvalues --- 0.26636 0.27852 0.28624 0.29620 0.31323 Eigenvalues --- 0.32007 0.33376 0.34178 0.34435 0.34466 Eigenvalues --- 0.34506 0.34711 0.34834 0.35289 0.35375 Eigenvalues --- 0.35395 0.35408 0.35452 0.35490 0.35531 Eigenvalues --- 0.35577 0.35677 0.35886 0.36132 0.36729 Eigenvalues --- 0.37507 0.40834 0.41594 0.42412 0.42610 Eigenvalues --- 0.42961 0.43949 0.44566 0.45558 0.46375 Eigenvalues --- 0.46565 0.46894 0.47456 0.47637 0.47848 Eigenvalues --- 0.48385 0.48796 0.49011 0.51863 0.53110 Eigenvalues --- 0.53455 0.55621 0.56880 0.60626 0.62800 Eigenvalues --- 0.65843 0.70568 1.26416 RFO step: Lambda=-1.52775405D-03 EMin= 1.12377527D-05 Skip linear search -- no minimum in search direction. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.02985081 RMS(Int)= 0.00018607 Iteration 2 RMS(Cart)= 0.00051832 RMS(Int)= 0.00005631 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29763 0.00169 0.00000 0.00388 0.00388 3.30151 R2 3.23281 -0.00082 0.00000 -0.00035 -0.00039 3.23242 R3 2.55230 -0.00010 0.00000 -0.00055 -0.00055 2.55175 R4 2.53123 -0.00017 0.00000 -0.00045 -0.00045 2.53077 R5 2.65511 -0.00083 0.00000 -0.00106 -0.00106 2.65405 R6 1.84677 -0.00062 0.00000 -0.00120 -0.00120 1.84557 R7 2.55063 -0.00024 0.00000 -0.00031 -0.00031 2.55032 R8 2.73791 -0.00010 0.00000 -0.00129 -0.00129 2.73662 R9 2.53448 -0.00033 0.00000 -0.00063 -0.00063 2.53385 R10 2.45339 -0.00081 0.00000 0.00029 0.00032 2.45371 R11 2.60476 -0.00166 0.00000 -0.00336 -0.00333 2.60144 R12 2.49794 0.00146 0.00000 0.00169 0.00169 2.49963 R13 2.49876 0.00216 0.00000 0.00249 0.00249 2.50125 R14 2.55741 -0.00132 0.00000 -0.00135 -0.00135 2.55607 R15 2.19706 0.00007 0.00000 0.00013 0.00013 2.19719 R16 2.95755 -0.00361 0.00000 -0.00917 -0.00917 2.94839 R17 2.92324 -0.00091 0.00000 -0.00196 -0.00196 2.92128 R18 2.90563 -0.00273 0.00000 -0.00740 -0.00740 2.89824 R19 2.89103 -0.00008 0.00000 -0.00037 -0.00037 2.89067 R20 2.84587 -0.00128 0.00000 -0.00232 -0.00232 2.84355 R21 2.06728 0.00012 0.00000 0.00049 0.00049 2.06776 R22 2.06523 0.00026 0.00000 0.00036 0.00036 2.06559 R23 2.05891 0.00036 0.00000 0.00070 0.00070 2.05962 R24 2.63731 -0.00038 0.00000 -0.00065 -0.00065 2.63666 R25 2.64050 -0.00114 0.00000 -0.00180 -0.00180 2.63870 R26 2.06108 0.00033 0.00000 0.00063 0.00063 2.06171 R27 2.06499 0.00019 0.00000 0.00039 0.00039 2.06538 R28 2.06561 -0.00009 0.00000 -0.00017 -0.00017 2.06544 R29 2.61669 0.00001 0.00000 -0.00029 -0.00029 2.61639 R30 2.62914 -0.00031 0.00000 -0.00022 -0.00022 2.62891 R31 2.04778 0.00057 0.00000 0.00098 0.00098 2.04876 R32 2.59662 -0.00137 0.00000 -0.00227 -0.00228 2.59434 R33 2.79106 -0.00628 0.00000 -0.01379 -0.01379 2.77727 R34 2.61940 0.00031 0.00000 0.00094 0.00094 2.62034 R35 2.04776 -0.00015 0.00000 -0.00030 -0.00030 2.04746 R36 2.61874 -0.00003 0.00000 -0.00020 -0.00020 2.61854 R37 2.04900 -0.00011 0.00000 -0.00023 -0.00023 2.04877 R38 2.04354 -0.00024 0.00000 -0.00039 -0.00039 2.04316 R39 2.03670 0.00244 0.00000 0.00551 0.00551 2.04221 R40 2.66053 -0.00490 0.00000 -0.00939 -0.00939 2.65114 R41 2.65373 -0.00170 0.00000 -0.00324 -0.00323 2.65049 R42 2.04344 0.00013 0.00000 0.00024 0.00024 2.04368 R43 2.61271 0.00158 0.00000 0.00329 0.00329 2.61600 R44 2.04962 0.00054 0.00000 0.00056 0.00056 2.05018 R45 2.61721 0.00041 0.00000 0.00046 0.00046 2.61767 R46 2.04530 0.00124 0.00000 0.00316 0.00316 2.04846 R47 2.65140 -0.00031 0.00000 -0.00094 -0.00095 2.65045 R48 2.04996 -0.00008 0.00000 -0.00014 -0.00014 2.04982 R49 2.64463 0.00126 0.00000 0.00338 0.00338 2.64800 R50 2.05080 -0.00028 0.00000 -0.00067 -0.00067 2.05013 R51 2.69835 0.00035 0.00000 0.00051 0.00051 2.69887 A1 1.56461 -0.00077 0.00000 -0.00036 -0.00076 1.56385 A2 1.86891 0.00009 0.00000 -0.00008 -0.00008 1.86883 A3 2.09247 0.00197 0.00000 0.00552 0.00553 2.09801 A4 1.91753 -0.00268 0.00000 -0.00642 -0.00645 1.91108 A5 2.27267 0.00071 0.00000 0.00085 0.00086 2.27353 A6 1.96533 -0.00316 0.00000 -0.00954 -0.00976 1.95557 A7 1.78835 0.00239 0.00000 0.00529 0.00525 1.79360 A8 1.79414 -0.00081 0.00000 -0.00237 -0.00241 1.79173 A9 1.87751 -0.00063 0.00000 -0.00379 -0.00378 1.87373 A10 1.89933 0.00161 0.00000 0.00567 0.00567 1.90500 A11 1.93895 -0.00132 0.00000 -0.00696 -0.00695 1.93200 A12 1.92352 -0.00142 0.00000 -0.00415 -0.00415 1.91936 A13 1.90137 0.00163 0.00000 0.00715 0.00715 1.90851 A14 1.92275 0.00009 0.00000 0.00184 0.00185 1.92460 A15 1.94209 0.00023 0.00000 -0.00011 -0.00013 1.94196 A16 1.98054 -0.00202 0.00000 -0.01050 -0.01050 1.97005 A17 1.85278 0.00049 0.00000 0.00215 0.00217 1.85495 A18 1.91884 0.00115 0.00000 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2.21382 -0.00072 0.00000 -0.00115 -0.00114 2.21268 A57 1.92648 -0.00120 0.00000 -0.00386 -0.00429 1.92219 A58 2.09893 0.00138 0.00000 0.00777 0.00774 2.10666 A59 2.25716 -0.00012 0.00000 -0.00280 -0.00283 2.25433 A60 2.06925 0.00004 0.00000 -0.00030 -0.00030 2.06895 A61 2.08456 -0.00002 0.00000 0.00024 0.00024 2.08480 A62 2.12937 -0.00002 0.00000 0.00006 0.00006 2.12943 A63 2.14248 -0.00499 0.00000 -0.01807 -0.01808 2.12441 A64 2.07572 0.00256 0.00000 0.01023 0.01023 2.08595 A65 2.06498 0.00243 0.00000 0.00784 0.00784 2.07282 A66 2.00358 -0.00095 0.00000 -0.00170 -0.00182 2.00176 A67 2.12134 0.00075 0.00000 0.00162 0.00155 2.12288 A68 2.15807 0.00024 0.00000 0.00055 0.00047 2.15854 A69 2.11130 -0.00044 0.00000 -0.00191 -0.00191 2.10939 A70 2.11260 -0.00161 0.00000 -0.01071 -0.01071 2.10189 A71 2.05925 0.00206 0.00000 0.01265 0.01265 2.07190 A72 2.11500 -0.00100 0.00000 -0.00474 -0.00473 2.11027 A73 2.07141 0.00043 0.00000 0.00230 0.00230 2.07370 A74 2.09677 0.00058 0.00000 0.00244 0.00244 2.09921 A75 2.09264 -0.00027 0.00000 -0.00178 -0.00178 2.09086 A76 2.09831 0.00003 0.00000 0.00051 0.00051 2.09882 A77 2.09223 0.00025 0.00000 0.00127 0.00127 2.09350 A78 2.09000 -0.00026 0.00000 -0.00005 -0.00005 2.08994 A79 2.10111 -0.00010 0.00000 -0.00104 -0.00104 2.10007 A80 2.09208 0.00036 0.00000 0.00109 0.00110 2.09317 A81 2.09244 -0.00045 0.00000 0.00064 0.00063 2.09308 A82 2.09563 0.00011 0.00000 -0.00120 -0.00120 2.09443 A83 2.09511 0.00034 0.00000 0.00057 0.00057 2.09568 A84 3.14762 -0.00050 0.00000 -0.00516 -0.00516 3.14246 A85 3.13832 0.00023 0.00000 0.00339 0.00339 3.14171 D1 0.05214 -0.00230 0.00000 -0.04154 -0.04168 0.01046 D2 -3.13534 -0.00150 0.00000 -0.02331 -0.02328 3.12456 D3 -0.05520 0.00265 0.00000 0.04721 0.04700 -0.00820 D4 3.12099 0.00094 0.00000 0.01658 0.01625 3.13724 D5 -2.81319 0.00062 0.00000 0.00001 0.00003 -2.81316 D6 -0.72939 -0.00055 0.00000 -0.00395 -0.00395 -0.73333 D7 1.39044 -0.00021 0.00000 -0.00233 -0.00234 1.38810 D8 3.12269 -0.00072 0.00000 -0.01341 -0.01342 3.10927 D9 0.01228 -0.00087 0.00000 -0.01195 -0.01196 0.00032 D10 -0.98146 0.00004 0.00000 0.00007 0.00008 -0.98138 D11 1.10773 -0.00031 0.00000 -0.00223 -0.00223 1.10550 D12 -3.11885 0.00005 0.00000 0.00041 0.00042 -3.11842 D13 2.12172 0.00017 0.00000 -0.00184 -0.00184 2.11988 D14 -2.07227 -0.00019 0.00000 -0.00414 -0.00416 -2.07643 D15 -0.01567 0.00017 0.00000 -0.00150 -0.00150 -0.01717 D16 -0.00365 -0.00015 0.00000 -0.00115 -0.00117 -0.00482 D17 3.13784 0.00037 0.00000 0.00560 0.00560 -3.13975 D18 -3.10983 -0.00033 0.00000 0.00041 0.00040 -3.10944 D19 0.03165 0.00018 0.00000 0.00717 0.00716 0.03882 D20 -0.03358 0.00143 0.00000 0.02397 0.02403 -0.00955 D21 -3.12633 0.00048 0.00000 0.00415 0.00420 -3.12213 D22 -0.01032 0.00058 0.00000 0.01330 0.01338 0.00306 D23 -3.13854 0.00003 0.00000 0.00140 0.00125 -3.13728 D24 -0.01741 0.00163 0.00000 0.02168 0.02172 0.00431 D25 -3.13803 -0.00020 0.00000 -0.00267 -0.00263 -3.14066 D26 -0.00654 0.00107 0.00000 0.01343 0.01346 0.00691 D27 3.13516 0.00053 0.00000 0.00636 0.00636 3.14151 D28 0.01546 -0.00177 0.00000 -0.02261 -0.02256 -0.00710 D29 3.13558 0.00012 0.00000 0.00232 0.00236 3.13794 D30 -0.92832 0.00060 0.00000 0.00314 0.00314 -0.92517 D31 1.24673 0.00076 0.00000 -0.00283 -0.00282 1.24391 D32 -2.99059 0.00044 0.00000 -0.00079 -0.00078 -2.99137 D33 -2.99662 -0.00017 0.00000 0.00088 0.00086 -2.99575 D34 -0.82157 -0.00001 0.00000 -0.00510 -0.00509 -0.82667 D35 1.22429 -0.00033 0.00000 -0.00306 -0.00306 1.22123 D36 1.17512 -0.00043 0.00000 -0.00336 -0.00337 1.17175 D37 -2.93302 -0.00027 0.00000 -0.00933 -0.00933 -2.94235 D38 -0.88716 -0.00059 0.00000 -0.00729 -0.00729 -0.89445 D39 1.16521 0.00015 0.00000 0.00202 0.00203 1.16724 D40 -0.91839 -0.00008 0.00000 0.00058 0.00059 -0.91780 D41 -3.01986 0.00005 0.00000 0.00108 0.00108 -3.01878 D42 -3.06309 -0.00048 0.00000 -0.00160 -0.00160 -3.06470 D43 1.13649 -0.00071 0.00000 -0.00304 -0.00304 1.13345 D44 -0.96498 -0.00059 0.00000 -0.00255 -0.00255 -0.96753 D45 -0.96448 0.00069 0.00000 0.00580 0.00580 -0.95868 D46 -3.04808 0.00046 0.00000 0.00437 0.00436 -3.04372 D47 1.13363 0.00058 0.00000 0.00486 0.00486 1.13849 D48 -3.09917 -0.00045 0.00000 0.00371 0.00371 -3.09546 D49 0.04983 -0.00058 0.00000 0.00036 0.00036 0.05019 D50 1.11881 0.00010 0.00000 0.00807 0.00808 1.12689 D51 -2.01537 -0.00003 0.00000 0.00472 0.00473 -2.01064 D52 -0.99311 0.00077 0.00000 0.00750 0.00749 -0.98562 D53 2.15589 0.00064 0.00000 0.00415 0.00415 2.16004 D54 1.13207 -0.00069 0.00000 -0.00404 -0.00404 1.12803 D55 -0.96997 -0.00075 0.00000 -0.00462 -0.00463 -0.97459 D56 -3.05888 -0.00075 0.00000 -0.00427 -0.00427 -3.06315 D57 -1.07729 0.00091 0.00000 0.00848 0.00848 -1.06880 D58 3.10386 0.00085 0.00000 0.00789 0.00790 3.11176 D59 1.01495 0.00085 0.00000 0.00825 0.00825 1.02320 D60 -3.11633 -0.00010 0.00000 -0.00012 -0.00012 -3.11644 D61 1.06482 -0.00016 0.00000 -0.00070 -0.00070 1.06412 D62 -1.02409 -0.00015 0.00000 -0.00035 -0.00035 -1.02444 D63 1.92614 -0.00053 0.00000 -0.00695 -0.00696 1.91917 D64 -1.26759 0.00051 0.00000 0.01421 0.01420 -1.25339 D65 -2.16951 -0.00084 0.00000 -0.01368 -0.01368 -2.18319 D66 0.91995 0.00020 0.00000 0.00748 0.00748 0.92743 D67 -0.11128 -0.00024 0.00000 -0.00707 -0.00707 -0.11835 D68 2.97818 0.00079 0.00000 0.01408 0.01410 2.99227 D69 -0.00243 0.00008 0.00000 0.00096 0.00095 -0.00148 D70 -3.14115 -0.00004 0.00000 -0.00127 -0.00128 3.14076 D71 3.13209 0.00019 0.00000 0.00413 0.00413 3.13622 D72 -0.00664 0.00007 0.00000 0.00190 0.00190 -0.00473 D73 3.14007 0.00006 0.00000 0.00151 0.00150 3.14158 D74 0.00702 0.00004 0.00000 0.00138 0.00137 0.00839 D75 0.00542 -0.00007 0.00000 -0.00164 -0.00164 0.00379 D76 -3.12763 -0.00008 0.00000 -0.00177 -0.00177 -3.12940 D77 -3.13579 -0.00014 0.00000 -0.00296 -0.00297 -3.13876 D78 0.00480 -0.00010 0.00000 -0.00199 -0.00199 0.00281 D79 0.00299 -0.00002 0.00000 -0.00079 -0.00079 0.00221 D80 -3.13960 0.00002 0.00000 0.00018 0.00018 -3.13941 D81 -0.00076 0.00002 0.00000 0.00031 0.00031 -0.00045 D82 -3.14112 0.00001 0.00000 0.00038 0.00038 -3.14073 D83 3.13212 0.00004 0.00000 0.00045 0.00045 3.13257 D84 -0.00824 0.00003 0.00000 0.00052 0.00052 -0.00772 D85 0.04934 -0.00232 0.00000 -0.04441 -0.04450 0.00484 D86 -3.13088 -0.00038 0.00000 -0.00994 -0.01013 -3.14101 D87 -3.10695 -0.00167 0.00000 -0.03112 -0.03115 -3.13810 D88 -0.00399 0.00027 0.00000 0.00334 0.00322 -0.00077 D89 -3.10405 0.00038 0.00000 0.00520 0.00521 -3.09885 D90 0.03847 0.00031 0.00000 0.00436 0.00437 0.04283 D91 0.05288 -0.00032 0.00000 -0.00872 -0.00873 0.04415 D92 -3.08779 -0.00039 0.00000 -0.00956 -0.00956 -3.09735 D93 3.14135 0.00002 0.00000 0.00034 0.00034 -3.14150 D94 0.00217 -0.00003 0.00000 -0.00069 -0.00069 0.00148 D95 0.00077 -0.00002 0.00000 -0.00065 -0.00065 0.00012 D96 -3.13841 -0.00007 0.00000 -0.00167 -0.00167 -3.14008 D97 3.14079 -0.00002 0.00000 -0.00012 -0.00012 3.14067 D98 -0.00324 0.00003 0.00000 0.00091 0.00092 -0.00232 D99 -0.00202 -0.00001 0.00000 -0.00019 -0.00019 -0.00221 D100 3.13714 0.00004 0.00000 0.00084 0.00084 3.13798 D101 -3.13990 -0.00003 0.00000 -0.00003 -0.00003 -3.13993 D102 0.01047 -0.00015 0.00000 -0.00510 -0.00507 0.00540 D103 0.00078 0.00004 0.00000 0.00080 0.00080 0.00158 D104 -3.13204 -0.00009 0.00000 -0.00427 -0.00424 -3.13628 D105 3.13812 0.00010 0.00000 0.00206 0.00208 3.14020 D106 -0.00069 0.00005 0.00000 0.00072 0.00073 0.00005 D107 -0.00259 0.00004 0.00000 0.00128 0.00128 -0.00131 D108 -3.14139 -0.00001 0.00000 -0.00006 -0.00007 -3.14146 D109 0.00102 -0.00007 0.00000 -0.00182 -0.00182 -0.00080 D110 -3.13801 -0.00008 0.00000 -0.00270 -0.00271 -3.14072 D111 3.13409 0.00004 0.00000 0.00299 0.00302 3.13711 D112 -0.00493 0.00003 0.00000 0.00211 0.00213 -0.00280 D113 0.00257 -0.00010 0.00000 -0.00230 -0.00230 0.00027 D114 -3.14004 -0.00003 0.00000 -0.00077 -0.00077 -3.14081 D115 3.14134 -0.00004 0.00000 -0.00094 -0.00094 3.14040 D116 -0.00128 0.00003 0.00000 0.00059 0.00059 -0.00068 D117 -0.00106 0.00002 0.00000 0.00079 0.00080 -0.00026 D118 3.14157 0.00001 0.00000 0.00026 0.00026 -3.14135 D119 3.13798 0.00003 0.00000 0.00167 0.00168 3.13966 D120 -0.00258 0.00002 0.00000 0.00114 0.00115 -0.00143 D121 -0.00072 0.00006 0.00000 0.00125 0.00125 0.00052 D122 3.13984 0.00007 0.00000 0.00178 0.00178 -3.14157 D123 -3.14129 -0.00000 0.00000 -0.00028 -0.00028 -3.14157 D124 -0.00074 0.00000 0.00000 0.00025 0.00026 -0.00048 Item Value Threshold Converged? Maximum Force 0.006283 0.000002 NO RMS Force 0.001114 0.000001 NO Maximum Displacement 0.111491 0.000006 NO RMS Displacement 0.029707 0.000004 NO Predicted change in Energy=-7.237855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751979 -1.694839 2.563382 2 9 0 -3.565040 -1.133673 1.728779 3 9 0 -6.998351 -1.101509 -1.444445 4 8 0 -0.865734 0.296930 -1.251121 5 7 0 -2.140249 2.033872 0.738748 6 7 0 1.551890 -1.017983 0.227641 7 7 0 -1.842189 2.739260 -0.372530 8 7 0 -3.516586 3.734323 0.758966 9 7 0 8.662747 0.907321 -1.676754 10 6 0 -1.555824 -0.205591 -0.135880 11 6 0 -0.883386 -1.557475 0.257214 12 6 0 -1.436823 0.802083 1.030375 13 6 0 -3.030685 -0.451891 -0.476910 14 6 0 -0.800400 -2.504892 -0.940875 15 6 0 0.480321 -1.376899 0.867088 16 6 0 -3.962807 -0.899754 0.459744 17 6 0 -3.508600 -0.236657 -1.771141 18 6 0 2.652156 -0.962860 1.053150 19 6 0 -5.297013 -1.125464 0.166677 20 6 0 -4.839282 -0.449496 -2.116555 21 6 0 -3.139977 2.637727 1.397383 22 6 0 2.402960 -1.295553 2.361578 23 6 0 -5.712445 -0.890818 -1.135277 24 6 0 3.949624 -0.566694 0.487860 25 6 0 -2.696837 3.747295 -0.316860 26 6 0 5.116391 -0.540668 1.266431 27 6 0 4.032321 -0.203583 -0.864377 28 6 0 6.329038 -0.162657 0.716010 29 6 0 5.240006 0.176162 -1.426602 30 6 0 6.397650 0.199018 -0.637377 31 6 0 7.646483 0.589438 -1.209812 32 1 0 -1.524154 -2.008082 1.021199 33 1 0 -0.380079 1.034785 1.185057 34 1 0 -1.853006 0.396245 1.952315 35 1 0 -0.145288 -2.089179 -1.707892 36 1 0 -1.791237 -2.666637 -1.372870 37 1 0 -0.400291 -3.471973 -0.625778 38 1 0 -1.070927 1.249958 -1.309808 39 1 0 -2.802714 0.100516 -2.521767 40 1 0 -5.983885 -1.471851 0.929652 41 1 0 -5.197821 -0.279395 -3.125479 42 1 0 -3.549005 2.254096 2.321775 43 1 0 3.085427 -1.330476 3.198780 44 1 0 -2.720575 4.513569 -1.079643 45 1 0 5.084302 -0.821000 2.314005 46 1 0 3.131270 -0.223281 -1.466684 47 1 0 7.225263 -0.146832 1.326869 48 1 0 5.292980 0.455883 -2.473463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432620 0.000000 3 F 8.745418 4.675256 0.000000 4 O 4.597235 4.267632 6.293012 0.000000 5 N 5.059403 3.611583 6.180461 2.932735 0.000000 6 N 2.560015 5.333832 8.712604 3.124202 4.817358 7 N 5.916969 4.731101 6.518168 2.773150 1.349574 8 N 7.138092 4.963896 6.353187 4.783632 2.187749 9 N 9.345065 12.856207 15.791116 9.557493 11.126926 10 C 3.850952 2.894000 5.668872 1.404463 2.474212 11 C 2.830494 3.088103 6.363674 2.390441 3.835278 12 C 3.657265 2.960444 6.378009 2.405524 1.448157 13 C 5.009674 2.369689 4.135276 2.418088 2.906839 14 C 3.917383 4.080506 6.374768 2.819704 5.021624 15 C 1.747083 4.143261 7.832596 3.016683 4.303164 16 C 5.223663 1.350328 3.589035 3.735101 3.464927 17 C 6.250353 3.613484 3.610134 2.745884 3.650647 18 C 2.535205 6.256131 9.969427 4.390021 5.660954 19 C 6.531361 2.332372 2.343254 4.865140 4.502646 20 C 7.396952 4.108332 2.353387 4.134636 4.648080 21 C 5.939529 3.809719 6.078234 4.203104 1.340857 22 C 1.710524 6.003637 10.144364 5.125617 5.861689 23 C 7.491015 3.587917 1.339228 4.991470 4.982605 24 C 3.975605 7.637507 11.130049 5.192068 6.626647 25 C 7.057405 5.363046 6.579162 4.016317 2.088042 26 C 4.697051 8.713935 12.427002 6.544116 7.717872 27 C 4.973331 8.081425 11.082350 4.938727 6.758465 28 C 6.071569 9.993065 13.533968 7.472989 8.749519 29 C 6.289913 9.444624 12.304883 6.109454 7.912521 30 C 6.760559 10.326178 13.483159 7.289925 8.840595 31 C 8.184687 11.717622 14.743999 8.517341 10.082827 32 H 2.767171 2.330338 6.071911 3.303034 4.098383 33 H 3.260703 3.891249 7.435022 2.591380 2.072574 34 H 3.395877 2.306876 6.344748 3.353591 2.058417 35 H 4.382280 4.941498 6.928879 2.534008 5.192828 36 H 4.786065 3.888006 5.437719 3.107107 5.164836 37 H 3.828404 4.585545 7.058591 3.848678 5.933272 38 H 5.195808 4.597316 6.378235 0.976632 2.440195 39 H 6.458938 4.491270 4.495426 2.324868 3.848074 40 H 6.934743 2.569783 2.608186 5.837794 5.205773 41 H 8.352649 5.192263 2.596855 4.755244 5.443547 42 H 5.843879 3.439313 6.110850 4.878117 2.130509 43 H 2.445704 6.813834 11.103808 6.169420 6.684182 44 H 7.992158 6.363309 7.068349 4.609760 3.129252 45 H 4.426603 8.674755 12.656822 7.025868 7.926278 46 H 4.905909 7.475317 10.167645 4.036474 6.143906 47 H 6.769689 10.842786 14.522492 8.503363 9.634011 48 H 7.114500 9.932273 12.432263 6.280855 8.249924 6 7 8 9 10 6 N 0.000000 7 N 5.098711 0.000000 8 N 6.968225 2.252563 0.000000 9 N 7.609061 10.742936 12.738164 0.000000 10 C 3.232648 2.968191 4.490909 10.393847 0.000000 11 C 2.494493 4.447225 5.932000 10.047094 1.560220 12 C 3.590185 2.425926 3.605150 10.456621 1.545872 13 C 4.670850 3.406884 4.391796 11.833149 1.533681 14 C 3.018211 5.376753 7.013910 10.086420 2.550582 15 C 1.298450 4.886048 6.489341 8.867969 2.554172 16 C 5.520845 4.293265 4.665117 12.931928 2.574917 17 C 5.496740 3.686342 4.708522 12.225353 2.547229 18 C 1.376622 5.994780 7.759088 6.861279 4.437831 19 C 6.850017 5.211779 5.209438 14.226923 3.864479 20 C 6.831216 4.710876 5.246188 13.577156 3.842351 21 C 6.061859 2.197078 1.323605 12.318641 3.597902 22 C 2.314099 6.463462 7.931522 7.768250 4.805963 23 C 7.392176 5.360795 5.459109 14.497332 4.329645 24 C 2.453672 6.724188 8.620704 5.391827 5.552424 25 C 6.407499 1.322747 1.352612 11.787914 4.118250 26 C 3.743339 7.865492 9.646832 4.830698 6.826215 27 C 2.829893 6.588787 8.667661 4.830621 5.635431 28 C 4.877625 8.739278 10.588891 3.509469 7.930864 29 C 4.214819 7.605131 9.701294 3.508892 6.927842 30 C 5.070576 8.626582 10.617920 2.590880 7.979534 31 C 6.464839 9.765125 11.763524 1.162702 9.298809 32 H 3.327473 4.957910 6.083893 10.933960 2.142149 33 H 2.977080 2.732961 4.160136 9.485721 2.160043 34 H 4.070363 3.300718 3.915909 11.136085 2.193418 35 H 2.788218 5.289280 7.166883 9.303841 2.829971 36 H 4.056623 5.497909 6.963752 11.052208 2.764473 37 H 3.249831 6.381428 7.972422 10.120347 3.499215 38 H 3.792950 1.921290 4.053782 9.746612 1.931802 39 H 5.269996 3.536212 4.947461 11.524833 2.709408 40 H 7.582000 6.048370 5.763761 15.065777 4.727208 41 H 7.572814 5.286896 5.833129 13.986509 4.712461 42 H 6.411788 3.226126 2.152788 12.920097 4.007855 43 H 3.358133 7.321093 8.671301 7.738544 5.824649 44 H 7.110627 2.102319 2.149731 11.955817 4.951546 45 H 4.107269 8.238276 9.856185 5.631919 7.104361 46 H 2.448822 5.891444 8.050474 5.649746 4.872392 47 H 5.844174 9.666238 11.435611 3.492756 8.902279 48 H 4.843965 7.780640 9.940082 3.491972 7.266909 11 12 13 14 15 11 C 0.000000 12 C 2.543931 0.000000 13 C 2.524311 2.526807 0.000000 14 C 1.529675 3.902173 3.066635 0.000000 15 C 1.504743 2.906900 3.871580 2.486231 0.000000 16 C 3.155384 3.098785 1.395262 3.813007 4.487202 17 C 3.570789 3.635895 1.396339 3.628854 4.916492 18 C 3.672483 4.453683 5.907355 4.274826 2.218764 19 C 4.435643 4.400282 2.450336 4.832082 5.825065 20 C 4.744630 4.800661 2.441202 4.681821 6.169310 21 C 4.898154 2.530814 3.615336 6.114541 5.431850 22 C 3.911140 4.573413 6.188156 4.757123 2.436526 23 C 5.069839 5.083002 2.796058 5.174090 6.526568 24 C 4.938910 5.584056 7.047600 5.325470 3.582780 25 C 5.635491 3.475191 4.215476 6.563210 6.144383 26 C 6.168448 6.693528 8.331985 6.613532 4.727780 27 C 5.220648 5.874776 7.077983 5.353230 4.122056 28 C 7.360371 7.831867 9.439868 7.685065 5.975340 29 C 6.583058 7.142027 8.348693 6.626499 5.507051 30 C 7.543146 8.032686 9.452138 7.695139 6.305689 31 C 8.917402 9.357890 10.752833 8.999835 7.715819 32 H 1.094213 2.811537 2.633570 2.149506 2.107146 33 H 2.798933 1.093062 3.463820 4.150370 2.580236 34 H 2.762346 1.089902 2.829734 4.230263 3.125088 35 H 2.165442 4.186355 3.538579 1.091011 2.743948 36 H 2.170624 4.234763 2.691482 1.092950 3.441048 37 H 2.162951 4.699447 4.007746 1.092986 2.719092 38 H 3.220623 2.410587 2.725924 3.782618 3.747749 39 H 3.762378 3.869828 2.130390 3.646455 4.944230 40 H 5.145347 5.084948 3.426387 5.606654 6.465206 41 H 5.629427 5.708400 3.426537 5.390977 7.027546 42 H 5.088812 2.870082 3.927296 6.391219 5.615666 43 H 4.945282 5.449819 7.189536 5.797901 3.496501 44 H 6.482286 4.458175 5.011511 7.277715 6.980911 45 H 6.355005 6.841577 8.589439 6.932494 4.857905 46 H 4.568300 5.306048 6.245126 4.576052 3.715489 47 H 8.299654 8.718949 10.417827 8.666855 6.871586 48 H 7.046822 7.595195 8.607768 6.945812 6.138408 16 17 18 19 20 16 C 0.000000 17 C 2.371255 0.000000 18 C 6.641825 6.816076 0.000000 19 C 1.384535 2.782721 8.000097 0.000000 20 C 2.758307 1.391160 8.150596 2.424788 0.000000 21 C 3.750998 4.293892 6.828728 4.508774 4.976579 22 C 6.655570 7.290210 1.372868 8.008501 8.556843 23 C 2.367574 2.385201 8.646441 1.386624 1.385671 24 C 7.919488 7.799815 1.469668 9.269071 9.167420 25 C 4.878613 4.318074 7.257701 5.544231 5.044009 26 C 9.122036 9.149303 2.509222 10.487632 10.515148 27 C 8.133882 7.595315 2.481586 9.431299 8.962911 28 C 10.321388 10.147438 3.778022 11.678776 11.525496 29 C 9.455562 8.765114 3.760786 10.735992 10.122229 30 C 10.476165 9.980431 4.270430 11.796859 11.352408 31 C 11.822890 11.199705 5.698590 13.128963 12.561683 32 H 2.736905 3.856570 4.305238 3.967831 4.823356 33 H 4.135754 4.488130 3.633516 5.466261 5.743537 34 H 2.891132 4.123795 4.790840 4.167168 5.117503 35 H 4.548278 3.840274 4.088721 5.566239 4.988902 36 H 3.346053 3.002126 5.341551 4.127455 3.841791 37 H 4.526167 4.630412 4.293236 5.487438 5.573367 38 H 4.014418 2.892248 4.933708 5.067784 4.211827 39 H 3.351979 1.084158 6.608056 3.866818 2.148096 40 H 2.152409 3.866139 8.651909 1.083471 3.410968 41 H 3.842386 2.165531 8.919091 3.400583 1.084164 42 H 3.685805 4.791393 7.100184 4.372802 5.354718 43 H 7.573998 8.329330 2.219594 8.916332 9.582793 44 H 5.763413 4.864545 7.962808 6.323767 5.495100 45 H 9.235512 9.532463 2.743213 10.605443 10.874070 46 H 7.382051 6.646860 2.669474 8.632366 8.000200 47 H 11.246853 11.172356 4.653400 12.613926 12.549980 48 H 9.803624 8.856674 4.628583 11.028098 10.178891 21 22 23 24 25 21 C 0.000000 22 C 6.864730 0.000000 23 C 5.048027 8.845993 0.000000 24 C 7.833135 2.536577 9.802816 0.000000 25 C 2.089532 7.655866 5.592476 7.964517 0.000000 26 C 8.847992 3.021905 11.097500 1.402924 9.052071 27 C 8.039308 3.775447 9.772724 1.402581 7.822455 28 C 9.897912 4.405160 12.204703 2.424233 9.890448 29 C 9.179232 4.956317 11.008155 2.425301 8.773711 30 C 10.052556 5.213926 12.169225 2.800947 9.767430 31 C 11.284533 6.618349 13.440895 4.229125 10.851438 32 H 4.933147 4.210290 4.841533 5.685446 6.024114 33 H 3.198678 3.815755 6.125848 4.668742 3.870508 34 H 2.643575 4.598143 5.107350 6.061550 4.134096 35 H 6.399573 4.866621 5.723390 4.889539 6.519954 36 H 6.134304 5.780767 4.311132 6.389802 6.563064 37 H 6.994819 4.638892 5.927978 5.348140 7.582044 38 H 3.679097 5.659204 5.114398 5.633628 3.141055 39 H 4.680910 7.272902 3.372184 7.422742 4.262842 40 H 5.019484 8.510033 2.162224 9.984443 6.292691 41 H 5.761997 9.429329 2.144663 9.839436 5.509764 42 H 1.081193 6.930186 5.149967 8.218853 3.149323 43 H 7.599166 1.080689 9.817326 2.946063 8.460383 44 H 3.135337 8.475760 6.177522 8.529812 1.081470 45 H 8.968933 2.723428 11.334556 2.164942 9.398772 46 H 7.464368 4.041756 8.875062 2.146597 7.145237 47 H 10.732984 5.064068 13.190904 3.407349 10.784903 48 H 9.531981 5.898929 11.167977 3.408768 8.906263 26 27 28 29 30 26 C 0.000000 27 C 2.414369 0.000000 28 C 1.384329 2.788226 0.000000 29 C 2.789544 1.385209 2.427257 0.000000 30 C 2.411067 2.410061 1.402560 1.401263 0.000000 31 C 3.716219 3.716231 2.451550 2.451311 1.428178 32 H 6.805167 6.138895 8.072878 7.517746 8.389109 33 H 5.718380 5.020260 6.831261 6.256464 7.068054 34 H 7.065461 6.552147 8.293772 7.859792 8.649782 35 H 6.239372 4.660409 7.176606 5.849127 7.013693 36 H 7.694218 6.343424 8.750554 7.584376 8.706940 37 H 6.527388 5.512473 7.618125 6.764847 7.725821 38 H 6.937309 5.324879 7.801211 6.402698 7.572072 39 H 8.801920 7.039682 9.692335 8.117293 9.391875 40 H 11.144356 10.254338 12.384171 11.586354 12.591656 41 H 11.213390 9.503360 12.150684 10.584986 11.869055 42 H 9.165891 8.583022 10.295383 9.778285 10.579030 43 H 2.912488 4.321544 4.248407 5.320369 5.293985 44 H 9.615998 8.240114 10.343450 9.072173 10.097176 45 H 1.084909 3.404406 2.129875 3.874367 3.387621 46 H 3.392840 1.084000 3.872150 2.146608 3.396369 47 H 2.146182 3.872938 1.084720 3.409864 2.159356 48 H 3.874417 2.147862 3.410094 1.084881 2.158120 31 32 33 34 35 31 C 0.000000 32 H 9.789030 0.000000 33 H 8.388053 3.254965 0.000000 34 H 10.013823 2.599213 1.779307 0.000000 35 H 8.254379 3.058723 4.264203 4.742441 0.000000 36 H 9.984947 2.497317 4.715388 4.521275 1.776189 37 H 9.032537 2.473576 4.856995 4.870324 1.774294 38 H 8.742970 4.031604 2.597676 3.461492 3.487852 39 H 10.542580 4.316654 4.525766 4.583319 3.538230 40 H 13.950382 4.492786 6.144192 4.647557 6.436377 41 H 13.015406 5.803371 6.596850 6.117866 5.550942 42 H 11.856734 4.894658 3.580634 2.542543 6.832828 43 H 6.627593 5.142883 4.653953 5.378044 5.923562 44 H 11.085650 6.955349 4.765367 5.186310 7.114990 45 H 4.579453 6.837559 5.880300 7.052570 6.718077 46 H 4.594958 5.572078 4.576465 6.075885 3.778305 47 H 2.674747 8.950418 7.697893 9.115979 8.204115 48 H 2.674626 8.047180 6.775212 8.405723 6.052950 36 37 38 39 40 36 H 0.000000 37 H 1.772412 0.000000 38 H 3.982780 4.818120 0.000000 39 H 3.162307 4.704156 2.406065 0.000000 40 H 4.930256 6.131588 6.046535 4.950200 0.000000 41 H 4.513909 6.281508 4.760970 2.499067 4.299295 42 H 6.399513 7.168705 4.509719 5.353013 4.663617 43 H 6.816683 5.600311 6.652916 8.333223 9.349938 44 H 7.246034 8.328181 3.664079 4.643437 7.107159 45 H 8.017011 6.763930 7.436917 9.297253 11.173398 46 H 5.496350 4.871658 4.455727 6.035745 9.507229 47 H 9.743473 8.545084 8.816453 10.743998 13.281379 48 H 7.819691 7.159283 6.517972 8.103634 11.935872 41 42 43 44 45 41 H 0.000000 42 H 6.229748 0.000000 43 H 10.474408 7.591705 0.000000 44 H 5.770156 4.166673 9.282641 0.000000 45 H 11.644887 9.164620 2.244526 10.044430 0.000000 46 H 8.492850 8.069442 4.795262 7.538676 4.297117 47 H 13.197499 11.083282 4.695030 11.244124 2.452071 48 H 10.536729 10.218052 6.343399 9.089808 4.959216 46 47 48 46 H 0.000000 47 H 4.956870 0.000000 48 H 2.479488 4.305752 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759612 0.0622886 0.0595943 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.9048363430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000793 0.008150 0.000899 Rot= 1.000000 -0.000116 0.000153 -0.000027 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41671587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2411 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3526 230. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75106731 A.U. after 10 cycles NFock= 10 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 -0.000100786 0.000349435 0.000072982 2 9 0.000028184 -0.000013759 -0.000018368 3 9 -0.000057069 -0.000010129 -0.000013547 4 8 -0.000066548 0.000030597 0.000011813 5 7 0.000025121 0.000035484 0.000004399 6 7 0.000088665 0.000071186 0.000022347 7 7 0.000096757 0.000031190 0.000113149 8 7 0.000012339 0.000123115 0.000054554 9 7 -0.000039630 -0.000013664 0.000058499 10 6 -0.000022247 -0.000091677 0.000082774 11 6 -0.000024028 0.000079982 -0.000070046 12 6 -0.000047458 -0.000068127 -0.000065259 13 6 0.000049964 0.000012112 -0.000015173 14 6 0.000002188 0.000094285 0.000042634 15 6 0.000103880 -0.000281748 -0.000073759 16 6 0.000088467 0.000047330 0.000013547 17 6 0.000076301 -0.000016663 0.000071088 18 6 -0.000052689 0.000258273 -0.000068923 19 6 -0.000106038 -0.000005049 -0.000106093 20 6 -0.000034226 -0.000000386 -0.000006548 21 6 0.000042177 -0.000014775 -0.000164575 22 6 0.000005714 -0.000364146 -0.000019959 23 6 0.000086697 -0.000000072 0.000079155 24 6 -0.000065725 0.000053144 -0.000103990 25 6 -0.000128267 -0.000171634 -0.000024760 26 6 -0.000010524 -0.000030655 -0.000059469 27 6 -0.000051648 -0.000048384 0.000253905 28 6 -0.000000767 0.000031684 -0.000130098 29 6 0.000072156 -0.000007797 0.000028046 30 6 -0.000009271 -0.000021156 0.000134317 31 6 0.000106341 0.000040866 -0.000132841 32 1 -0.000061127 -0.000039053 0.000046120 33 1 0.000018273 -0.000010188 -0.000014980 34 1 0.000015938 -0.000018507 0.000038143 35 1 -0.000000968 -0.000001942 -0.000002378 36 1 -0.000024293 -0.000002735 -0.000015641 37 1 0.000022484 -0.000013575 -0.000004645 38 1 0.000019752 -0.000038980 0.000005720 39 1 -0.000001073 0.000005125 -0.000012609 40 1 0.000019994 0.000006842 -0.000009432 41 1 0.000017110 0.000004747 0.000025674 42 1 -0.000003793 0.000005077 0.000012043 43 1 -0.000051812 -0.000052134 -0.000018959 44 1 -0.000007768 0.000018241 0.000028427 45 1 0.000022840 0.000031925 -0.000022838 46 1 -0.000066075 -0.000004773 -0.000029433 47 1 -0.000001740 0.000011870 -0.000025330 48 1 0.000014224 -0.000000804 0.000030316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364146 RMS 0.000078906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222312 RMS 0.000052517 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 26 21 DE= 3.43D-06 DEPred=-7.24D-06 R=-4.74D-01 Trust test=-4.74D-01 RLast= 2.92D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00074 0.00229 0.00381 0.00524 Eigenvalues --- 0.00605 0.00998 0.01230 0.01362 0.01485 Eigenvalues --- 0.01794 0.01875 0.01976 0.02019 0.02074 Eigenvalues --- 0.02126 0.02136 0.02168 0.02173 0.02177 Eigenvalues --- 0.02191 0.02206 0.02216 0.02218 0.02239 Eigenvalues --- 0.02243 0.02268 0.02276 0.02287 0.02335 Eigenvalues --- 0.02426 0.02506 0.02606 0.03337 0.03925 Eigenvalues --- 0.04762 0.04819 0.04966 0.05525 0.05598 Eigenvalues --- 0.05673 0.05746 0.05843 0.06574 0.06669 Eigenvalues --- 0.07142 0.08066 0.09056 0.09310 0.12581 Eigenvalues --- 0.12816 0.13842 0.14859 0.15937 0.15967 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16013 Eigenvalues --- 0.16033 0.16085 0.16308 0.16540 0.17053 Eigenvalues --- 0.17956 0.18249 0.18958 0.20727 0.21686 Eigenvalues --- 0.22177 0.22502 0.22816 0.23466 0.23817 Eigenvalues --- 0.24107 0.24404 0.24546 0.24689 0.24985 Eigenvalues --- 0.25036 0.25169 0.25840 0.25994 0.26169 Eigenvalues --- 0.26443 0.27766 0.28616 0.29096 0.30610 Eigenvalues --- 0.31955 0.33108 0.33471 0.34432 0.34467 Eigenvalues --- 0.34507 0.34722 0.34763 0.34979 0.35292 Eigenvalues --- 0.35383 0.35406 0.35412 0.35491 0.35497 Eigenvalues --- 0.35582 0.35692 0.35752 0.35899 0.36350 Eigenvalues --- 0.37166 0.40973 0.41336 0.41733 0.42529 Eigenvalues --- 0.42785 0.43879 0.44480 0.44799 0.46184 Eigenvalues --- 0.46587 0.46883 0.47432 0.47634 0.47796 Eigenvalues --- 0.48434 0.48818 0.49175 0.51754 0.52271 Eigenvalues --- 0.53326 0.55556 0.55888 0.58665 0.62088 Eigenvalues --- 0.65532 0.71938 1.26494 RFO step: Lambda=-8.99159512D-06 EMin= 7.16316109D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09645552 RMS(Int)= 0.00449284 Iteration 2 RMS(Cart)= 0.00848683 RMS(Int)= 0.00002468 Iteration 3 RMS(Cart)= 0.00005958 RMS(Int)= 0.00000714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30151 -0.00004 0.00000 -0.00048 -0.00048 3.30103 R2 3.23242 -0.00002 0.00000 -0.00081 -0.00081 3.23161 R3 2.55175 -0.00001 0.00000 -0.00051 -0.00051 2.55124 R4 2.53077 0.00006 0.00000 0.00034 0.00034 2.53112 R5 2.65405 -0.00004 0.00000 0.00067 0.00067 2.65472 R6 1.84557 -0.00004 0.00000 -0.00010 -0.00010 1.84547 R7 2.55032 -0.00007 0.00000 0.00055 0.00055 2.55087 R8 2.73662 0.00001 0.00000 -0.00044 -0.00044 2.73618 R9 2.53385 -0.00004 0.00000 -0.00025 -0.00025 2.53361 R10 2.45371 -0.00002 0.00000 0.00075 0.00074 2.45446 R11 2.60144 -0.00012 0.00000 0.00114 0.00114 2.60258 R12 2.49963 0.00001 0.00000 -0.00012 -0.00012 2.49951 R13 2.50125 -0.00001 0.00000 0.00065 0.00065 2.50190 R14 2.55607 -0.00005 0.00000 0.00061 0.00061 2.55667 R15 2.19719 -0.00006 0.00000 0.00032 0.00032 2.19751 R16 2.94839 -0.00019 0.00000 0.00076 0.00076 2.94914 R17 2.92128 -0.00008 0.00000 0.00074 0.00074 2.92201 R18 2.89824 -0.00017 0.00000 0.00102 0.00102 2.89926 R19 2.89067 -0.00007 0.00000 0.00059 0.00059 2.89125 R20 2.84355 -0.00006 0.00000 0.00047 0.00047 2.84402 R21 2.06776 0.00009 0.00000 -0.00055 -0.00055 2.06722 R22 2.06559 0.00001 0.00000 -0.00021 -0.00021 2.06538 R23 2.05962 0.00003 0.00000 -0.00043 -0.00043 2.05919 R24 2.63666 -0.00008 0.00000 0.00043 0.00043 2.63710 R25 2.63870 -0.00009 0.00000 0.00053 0.00053 2.63923 R26 2.06171 -0.00000 0.00000 0.00018 0.00018 2.06189 R27 2.06538 0.00003 0.00000 -0.00024 -0.00024 2.06514 R28 2.06544 0.00002 0.00000 -0.00015 -0.00015 2.06529 R29 2.61639 0.00007 0.00000 -0.00028 -0.00028 2.61611 R30 2.62891 0.00001 0.00000 0.00010 0.00010 2.62901 R31 2.04876 0.00001 0.00000 -0.00011 -0.00011 2.04865 R32 2.59434 0.00011 0.00000 -0.00001 -0.00000 2.59434 R33 2.77727 -0.00002 0.00000 0.00080 0.00080 2.77807 R34 2.62034 -0.00008 0.00000 0.00032 0.00032 2.62066 R35 2.04746 -0.00002 0.00000 0.00015 0.00015 2.04762 R36 2.61854 -0.00001 0.00000 0.00003 0.00003 2.61857 R37 2.04877 -0.00003 0.00000 0.00018 0.00018 2.04895 R38 2.04316 0.00001 0.00000 -0.00012 -0.00012 2.04304 R39 2.04221 -0.00004 0.00000 -0.00019 -0.00019 2.04201 R40 2.65114 0.00001 0.00000 0.00082 0.00082 2.65196 R41 2.65049 -0.00021 0.00000 0.00113 0.00112 2.65162 R42 2.04368 -0.00000 0.00000 0.00006 0.00006 2.04374 R43 2.61600 0.00006 0.00000 -0.00020 -0.00020 2.61580 R44 2.05018 -0.00003 0.00000 -0.00025 -0.00025 2.04993 R45 2.61767 0.00009 0.00000 -0.00043 -0.00044 2.61723 R46 2.04846 0.00007 0.00000 -0.00070 -0.00070 2.04776 R47 2.65045 -0.00014 0.00000 0.00066 0.00067 2.65112 R48 2.04982 -0.00001 0.00000 -0.00002 -0.00002 2.04980 R49 2.64800 -0.00005 0.00000 0.00029 0.00029 2.64829 R50 2.05013 -0.00003 0.00000 0.00002 0.00002 2.05015 R51 2.69887 0.00009 0.00000 -0.00086 -0.00086 2.69801 A1 1.56385 -0.00005 0.00000 0.00050 0.00050 1.56435 A2 1.86883 0.00001 0.00000 0.00040 0.00040 1.86923 A3 2.09801 -0.00003 0.00000 -0.00039 -0.00041 2.09759 A4 1.91108 -0.00003 0.00000 0.00076 0.00075 1.91183 A5 2.27353 0.00006 0.00000 -0.00068 -0.00069 2.27284 A6 1.95557 0.00001 0.00000 -0.00031 -0.00031 1.95526 A7 1.79360 -0.00001 0.00000 -0.00017 -0.00017 1.79343 A8 1.79173 -0.00008 0.00000 0.00054 0.00054 1.79227 A9 1.87373 -0.00000 0.00000 0.00075 0.00075 1.87448 A10 1.90500 -0.00001 0.00000 0.00017 0.00017 1.90517 A11 1.93200 -0.00002 0.00000 -0.00036 -0.00036 1.93164 A12 1.91936 0.00000 0.00000 -0.00142 -0.00142 1.91794 A13 1.90851 0.00001 0.00000 0.00101 0.00101 1.90952 A14 1.92460 0.00002 0.00000 -0.00015 -0.00015 1.92444 A15 1.94196 -0.00000 0.00000 0.00171 0.00171 1.94367 A16 1.97005 -0.00008 0.00000 0.00060 0.00060 1.97065 A17 1.85495 0.00003 0.00000 -0.00149 -0.00149 1.85346 A18 1.92048 0.00004 0.00000 -0.00013 -0.00013 1.92036 A19 1.90029 -0.00001 0.00000 -0.00016 -0.00016 1.90013 A20 1.87250 0.00002 0.00000 -0.00069 -0.00069 1.87181 A21 1.94458 -0.00008 0.00000 -0.00002 -0.00002 1.94456 A22 1.89338 0.00002 0.00000 -0.00049 -0.00049 1.89289 A23 1.87716 0.00005 0.00000 -0.00013 -0.00013 1.87703 A24 1.89648 0.00001 0.00000 0.00027 0.00027 1.89675 A25 1.94556 0.00002 0.00000 0.00049 0.00049 1.94605 A26 1.90576 -0.00001 0.00000 -0.00016 -0.00016 1.90560 A27 2.14685 0.00000 0.00000 -0.00022 -0.00022 2.14663 A28 2.10654 -0.00003 0.00000 0.00047 0.00047 2.10701 A29 2.02979 0.00003 0.00000 -0.00024 -0.00024 2.02954 A30 1.92540 0.00000 0.00000 0.00131 0.00131 1.92671 A31 1.93056 0.00000 0.00000 -0.00012 -0.00012 1.93044 A32 1.91992 0.00000 0.00000 -0.00038 -0.00038 1.91954 A33 1.89956 -0.00000 0.00000 -0.00035 -0.00035 1.89921 A34 1.89653 -0.00001 0.00000 -0.00008 -0.00008 1.89646 A35 1.89112 0.00000 0.00000 -0.00041 -0.00041 1.89071 A36 1.98246 0.00006 0.00000 -0.00013 -0.00014 1.98232 A37 2.10900 -0.00003 0.00000 -0.00137 -0.00137 2.10763 A38 2.19136 -0.00003 0.00000 0.00161 0.00161 2.19297 A39 2.08255 -0.00003 0.00000 0.00001 0.00001 2.08256 A40 2.04266 0.00004 0.00000 -0.00018 -0.00018 2.04249 A41 2.15797 -0.00002 0.00000 0.00017 0.00017 2.15814 A42 2.13405 -0.00001 0.00000 0.00019 0.00019 2.13423 A43 2.05649 0.00002 0.00000 0.00047 0.00047 2.05696 A44 2.09262 -0.00000 0.00000 -0.00065 -0.00065 2.09197 A45 2.00065 -0.00003 0.00000 -0.00020 -0.00021 2.00044 A46 2.07801 -0.00018 0.00000 0.00265 0.00262 2.08063 A47 2.20453 0.00022 0.00000 -0.00244 -0.00247 2.20205 A48 2.04864 -0.00000 0.00000 -0.00016 -0.00016 2.04848 A49 2.11060 -0.00001 0.00000 0.00022 0.00022 2.11083 A50 2.12394 0.00001 0.00000 -0.00006 -0.00006 2.12388 A51 2.06649 0.00001 0.00000 -0.00030 -0.00030 2.06618 A52 2.12162 -0.00001 0.00000 -0.00008 -0.00008 2.12154 A53 2.09508 0.00001 0.00000 0.00038 0.00038 2.09546 A54 1.92659 0.00007 0.00000 -0.00084 -0.00084 1.92574 A55 2.14389 -0.00003 0.00000 0.00004 0.00004 2.14393 A56 2.21268 -0.00005 0.00000 0.00077 0.00077 2.21345 A57 1.92219 0.00002 0.00000 0.00021 0.00018 1.92237 A58 2.10666 -0.00005 0.00000 -0.00147 -0.00151 2.10516 A59 2.25433 0.00003 0.00000 0.00121 0.00117 2.25550 A60 2.06895 0.00000 0.00000 -0.00018 -0.00018 2.06877 A61 2.08480 0.00000 0.00000 -0.00018 -0.00018 2.08463 A62 2.12943 -0.00001 0.00000 0.00036 0.00036 2.12978 A63 2.12441 0.00022 0.00000 -0.00193 -0.00193 2.12248 A64 2.08595 -0.00016 0.00000 0.00238 0.00238 2.08833 A65 2.07282 -0.00006 0.00000 -0.00045 -0.00045 2.07237 A66 2.00176 0.00005 0.00000 -0.00031 -0.00031 2.00145 A67 2.12288 -0.00000 0.00000 -0.00027 -0.00027 2.12261 A68 2.15854 -0.00005 0.00000 0.00057 0.00057 2.15911 A69 2.10939 0.00003 0.00000 0.00019 0.00016 2.10956 A70 2.10189 0.00001 0.00000 0.00078 0.00074 2.10263 A71 2.07190 -0.00004 0.00000 -0.00093 -0.00096 2.07094 A72 2.11027 0.00002 0.00000 0.00060 0.00059 2.11086 A73 2.07370 -0.00003 0.00000 0.00127 0.00127 2.07498 A74 2.09921 0.00000 0.00000 -0.00186 -0.00186 2.09735 A75 2.09086 0.00003 0.00000 -0.00043 -0.00042 2.09044 A76 2.09882 0.00001 0.00000 -0.00071 -0.00072 2.09811 A77 2.09350 -0.00004 0.00000 0.00114 0.00113 2.09463 A78 2.08994 0.00005 0.00000 -0.00072 -0.00073 2.08921 A79 2.10007 -0.00001 0.00000 -0.00055 -0.00054 2.09953 A80 2.09317 -0.00004 0.00000 0.00127 0.00127 2.09444 A81 2.09308 -0.00007 0.00000 0.00082 0.00082 2.09390 A82 2.09443 0.00005 0.00000 -0.00034 -0.00034 2.09409 A83 2.09568 0.00003 0.00000 -0.00048 -0.00048 2.09520 A84 3.14246 -0.00008 0.00000 0.00107 0.00107 3.14353 A85 3.14171 -0.00001 0.00000 0.00135 0.00135 3.14306 D1 0.01046 -0.00017 0.00000 -0.00510 -0.00510 0.00536 D2 3.12456 -0.00008 0.00000 -0.00088 -0.00088 3.12368 D3 -0.00820 0.00020 0.00000 0.00827 0.00827 0.00008 D4 3.13724 0.00005 0.00000 0.02216 0.02214 -3.12381 D5 -2.81316 0.00000 0.00000 0.00361 0.00361 -2.80955 D6 -0.73333 0.00000 0.00000 0.00243 0.00243 -0.73090 D7 1.38810 0.00001 0.00000 0.00213 0.00213 1.39023 D8 3.10927 -0.00005 0.00000 -0.00843 -0.00843 3.10084 D9 0.00032 -0.00005 0.00000 0.00057 0.00058 0.00090 D10 -0.98138 0.00001 0.00000 -0.00946 -0.00946 -0.99084 D11 1.10550 -0.00002 0.00000 -0.00945 -0.00945 1.09605 D12 -3.11842 -0.00000 0.00000 -0.00997 -0.00998 -3.12840 D13 2.11988 -0.00000 0.00000 -0.02055 -0.02055 2.09933 D14 -2.07643 -0.00003 0.00000 -0.02054 -0.02054 -2.09697 D15 -0.01717 -0.00001 0.00000 -0.02106 -0.02106 -0.03823 D16 -0.00482 0.00000 0.00000 -0.00229 -0.00229 -0.00712 D17 -3.13975 0.00001 0.00000 0.00172 0.00172 -3.13803 D18 -3.10944 0.00002 0.00000 0.00789 0.00789 -3.10155 D19 0.03882 0.00003 0.00000 0.01190 0.01190 0.05072 D20 -0.00955 0.00009 0.00000 0.00034 0.00034 -0.00921 D21 -3.12213 -0.00000 0.00000 -0.00406 -0.00407 -3.12619 D22 0.00306 0.00007 0.00000 0.00638 0.00638 0.00944 D23 -3.13728 0.00002 0.00000 -0.00631 -0.00634 3.13956 D24 0.00431 0.00008 0.00000 0.00133 0.00133 0.00564 D25 -3.14066 -0.00001 0.00000 -0.00112 -0.00112 3.14141 D26 0.00691 0.00004 0.00000 0.00288 0.00288 0.00979 D27 3.14151 0.00003 0.00000 -0.00134 -0.00134 3.14018 D28 -0.00710 -0.00007 0.00000 -0.00265 -0.00265 -0.00976 D29 3.13794 0.00002 0.00000 -0.00015 -0.00015 3.13779 D30 -0.92517 0.00001 0.00000 -0.00184 -0.00184 -0.92702 D31 1.24391 0.00000 0.00000 -0.00023 -0.00023 1.24368 D32 -2.99137 0.00001 0.00000 -0.00167 -0.00167 -2.99305 D33 -2.99575 0.00002 0.00000 -0.00170 -0.00170 -2.99745 D34 -0.82667 0.00001 0.00000 -0.00009 -0.00008 -0.82675 D35 1.22123 0.00001 0.00000 -0.00153 -0.00153 1.21970 D36 1.17175 -0.00001 0.00000 -0.00125 -0.00125 1.17049 D37 -2.94235 -0.00002 0.00000 0.00036 0.00036 -2.94199 D38 -0.89445 -0.00002 0.00000 -0.00109 -0.00109 -0.89554 D39 1.16724 -0.00003 0.00000 0.00532 0.00532 1.17256 D40 -0.91780 -0.00000 0.00000 0.00576 0.00576 -0.91204 D41 -3.01878 -0.00001 0.00000 0.00548 0.00548 -3.01329 D42 -3.06470 -0.00003 0.00000 0.00551 0.00551 -3.05918 D43 1.13345 -0.00001 0.00000 0.00595 0.00595 1.13940 D44 -0.96753 -0.00001 0.00000 0.00567 0.00567 -0.96185 D45 -0.95868 -0.00001 0.00000 0.00576 0.00576 -0.95292 D46 -3.04372 0.00001 0.00000 0.00619 0.00619 -3.03752 D47 1.13849 0.00001 0.00000 0.00591 0.00592 1.14441 D48 -3.09546 -0.00001 0.00000 0.00544 0.00544 -3.09002 D49 0.05019 -0.00000 0.00000 0.00179 0.00179 0.05198 D50 1.12689 0.00001 0.00000 0.00411 0.00411 1.13100 D51 -2.01064 0.00001 0.00000 0.00046 0.00046 -2.01018 D52 -0.98562 -0.00001 0.00000 0.00532 0.00532 -0.98030 D53 2.16004 -0.00001 0.00000 0.00167 0.00167 2.16171 D54 1.12803 -0.00003 0.00000 0.00498 0.00498 1.13301 D55 -0.97459 -0.00003 0.00000 0.00464 0.00464 -0.96996 D56 -3.06315 -0.00004 0.00000 0.00547 0.00547 -3.05768 D57 -1.06880 0.00004 0.00000 0.00304 0.00304 -1.06576 D58 3.11176 0.00004 0.00000 0.00270 0.00270 3.11446 D59 1.02320 0.00003 0.00000 0.00354 0.00354 1.02674 D60 -3.11644 -0.00001 0.00000 0.00404 0.00404 -3.11240 D61 1.06412 -0.00001 0.00000 0.00371 0.00371 1.06782 D62 -1.02444 -0.00001 0.00000 0.00454 0.00454 -1.01990 D63 1.91917 -0.00004 0.00000 0.00056 0.00056 1.91973 D64 -1.25339 0.00007 0.00000 0.00528 0.00528 -1.24811 D65 -2.18319 -0.00007 0.00000 0.00315 0.00315 -2.18005 D66 0.92743 0.00004 0.00000 0.00787 0.00787 0.93530 D67 -0.11835 -0.00005 0.00000 0.00248 0.00248 -0.11587 D68 2.99227 0.00006 0.00000 0.00720 0.00720 2.99948 D69 -0.00148 -0.00001 0.00000 -0.00116 -0.00116 -0.00264 D70 3.14076 0.00000 0.00000 -0.00211 -0.00211 3.13865 D71 3.13622 -0.00001 0.00000 0.00234 0.00234 3.13856 D72 -0.00473 -0.00000 0.00000 0.00139 0.00139 -0.00334 D73 3.14158 0.00000 0.00000 0.00217 0.00217 -3.13944 D74 0.00839 -0.00000 0.00000 0.00170 0.00170 0.01009 D75 0.00379 0.00000 0.00000 -0.00125 -0.00125 0.00254 D76 -3.12940 0.00000 0.00000 -0.00172 -0.00172 -3.13112 D77 -3.13876 0.00001 0.00000 -0.00150 -0.00150 -3.14026 D78 0.00281 0.00001 0.00000 -0.00096 -0.00096 0.00185 D79 0.00221 -0.00000 0.00000 -0.00057 -0.00057 0.00163 D80 -3.13941 -0.00000 0.00000 -0.00003 -0.00003 -3.13945 D81 -0.00045 -0.00000 0.00000 0.00032 0.00032 -0.00013 D82 -3.14073 -0.00000 0.00000 0.00040 0.00040 -3.14033 D83 3.13257 -0.00000 0.00000 0.00081 0.00081 3.13337 D84 -0.00772 -0.00000 0.00000 0.00089 0.00089 -0.00683 D85 0.00484 -0.00020 0.00000 -0.01008 -0.01008 -0.00524 D86 -3.14101 -0.00003 0.00000 -0.02549 -0.02549 3.11668 D87 -3.13810 -0.00014 0.00000 0.00369 0.00368 -3.13443 D88 -0.00077 0.00002 0.00000 -0.01172 -0.01174 -0.01251 D89 -3.09885 0.00002 0.00000 -0.17200 -0.17200 3.01234 D90 0.04283 0.00002 0.00000 -0.17252 -0.17252 -0.12969 D91 0.04415 -0.00003 0.00000 -0.18632 -0.18632 -0.14217 D92 -3.09735 -0.00003 0.00000 -0.18684 -0.18684 2.99899 D93 -3.14150 0.00000 0.00000 0.00015 0.00015 -3.14135 D94 0.00148 0.00000 0.00000 -0.00045 -0.00045 0.00103 D95 0.00012 0.00000 0.00000 -0.00039 -0.00039 -0.00027 D96 -3.14008 0.00000 0.00000 -0.00100 -0.00100 -3.14108 D97 3.14067 0.00000 0.00000 -0.00004 -0.00004 3.14063 D98 -0.00232 0.00000 0.00000 0.00057 0.00057 -0.00175 D99 -0.00221 0.00000 0.00000 -0.00012 -0.00012 -0.00233 D100 3.13798 -0.00000 0.00000 0.00049 0.00049 3.13848 D101 -3.13993 0.00000 0.00000 -0.01092 -0.01092 3.13234 D102 0.00540 -0.00001 0.00000 -0.02682 -0.02682 -0.02142 D103 0.00158 0.00000 0.00000 -0.01040 -0.01040 -0.00882 D104 -3.13628 -0.00001 0.00000 -0.02629 -0.02630 3.12061 D105 3.14020 0.00001 0.00000 0.01008 0.01008 -3.13290 D106 0.00005 -0.00000 0.00000 0.00718 0.00717 0.00722 D107 -0.00131 0.00001 0.00000 0.00957 0.00957 0.00826 D108 -3.14146 -0.00000 0.00000 0.00667 0.00666 -3.13480 D109 -0.00080 -0.00001 0.00000 0.00407 0.00407 0.00327 D110 -3.14072 -0.00001 0.00000 -0.00251 -0.00250 3.13996 D111 3.13711 0.00001 0.00000 0.01970 0.01970 -3.12637 D112 -0.00280 0.00001 0.00000 0.01313 0.01312 0.01032 D113 0.00027 -0.00001 0.00000 -0.00243 -0.00243 -0.00216 D114 -3.14081 -0.00000 0.00000 -0.00451 -0.00451 3.13786 D115 3.14040 -0.00000 0.00000 0.00052 0.00052 3.14092 D116 -0.00068 0.00000 0.00000 -0.00156 -0.00156 -0.00225 D117 -0.00026 0.00000 0.00000 0.00326 0.00326 0.00300 D118 -3.14135 0.00000 0.00000 -0.00007 -0.00007 -3.14142 D119 3.13966 0.00001 0.00000 0.00981 0.00982 -3.13371 D120 -0.00143 0.00001 0.00000 0.00649 0.00649 0.00506 D121 0.00052 0.00000 0.00000 -0.00407 -0.00407 -0.00355 D122 -3.14157 0.00000 0.00000 -0.00074 -0.00074 3.14087 D123 -3.14157 -0.00000 0.00000 -0.00200 -0.00200 3.13961 D124 -0.00048 -0.00000 0.00000 0.00133 0.00133 0.00085 Item Value Threshold Converged? Maximum Force 0.000222 0.000002 NO RMS Force 0.000053 0.000001 NO Maximum Displacement 0.671813 0.000006 NO RMS Displacement 0.099884 0.000004 NO Predicted change in Energy=-5.108098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757371 -1.731312 2.529856 2 9 0 -3.563050 -1.146237 1.718648 3 9 0 -7.006712 -1.064216 -1.441992 4 8 0 -0.870414 0.321504 -1.249524 5 7 0 -2.143934 2.022934 0.776547 6 7 0 1.553133 -1.012184 0.205390 7 7 0 -1.848295 2.753465 -0.319379 8 7 0 -3.540468 3.705726 0.822445 9 7 0 8.691588 0.870327 -1.661164 10 6 0 -1.556824 -0.199167 -0.139908 11 6 0 -0.882651 -1.556942 0.230866 12 6 0 -1.433749 0.789507 1.042589 13 6 0 -3.033424 -0.439309 -0.480226 14 6 0 -0.803737 -2.489010 -0.979868 15 6 0 0.483072 -1.385978 0.839615 16 6 0 -3.963961 -0.896251 0.453959 17 6 0 -3.515719 -0.204753 -1.769769 18 6 0 2.654124 -0.967336 1.031565 19 6 0 -5.299693 -1.114322 0.162765 20 6 0 -4.848273 -0.409121 -2.113297 21 6 0 -3.155314 2.600270 1.440883 22 6 0 2.408175 -1.330974 2.332350 23 6 0 -5.718906 -0.861347 -1.134717 24 6 0 3.953544 -0.565012 0.474061 25 6 0 -2.715908 3.749368 -0.249293 26 6 0 5.072299 -0.353772 1.294534 27 6 0 4.089166 -0.385685 -0.910984 28 6 0 6.291478 0.014288 0.752121 29 6 0 5.303405 -0.016960 -1.465812 30 6 0 6.414189 0.183354 -0.635151 31 6 0 7.669623 0.562706 -1.199401 32 1 0 -1.521104 -2.017168 0.990631 33 1 0 -0.377107 1.024387 1.193867 34 1 0 -1.841602 0.367028 1.960499 35 1 0 -0.147769 -2.066695 -1.742668 36 1 0 -1.795386 -2.641696 -1.412978 37 1 0 -0.407380 -3.461529 -0.677295 38 1 0 -1.073675 1.275797 -1.291001 39 1 0 -2.812248 0.141354 -2.518505 40 1 0 -5.985181 -1.468315 0.923607 41 1 0 -5.209834 -0.224290 -3.118646 42 1 0 -3.563362 2.193996 2.355913 43 1 0 3.094590 -1.400300 3.164033 44 1 0 -2.744117 4.530391 -0.996855 45 1 0 4.994195 -0.465491 2.370709 46 1 0 3.225227 -0.541944 -1.546155 47 1 0 7.148944 0.176294 1.396405 48 1 0 5.397271 0.115437 -2.538497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434683 0.000000 3 F 8.746518 4.674952 0.000000 4 O 4.598636 4.267856 6.293760 0.000000 5 N 5.058263 3.597928 6.172440 2.936270 0.000000 6 N 2.559985 5.336970 8.717082 3.125553 4.817309 7 N 5.917842 4.722459 6.514923 2.781341 1.349864 8 N 7.137790 4.934089 6.316238 4.782803 2.187282 9 N 9.342642 12.871123 15.818568 9.586581 11.165996 10 C 3.851052 2.894151 5.669657 1.404816 2.474332 11 C 2.829387 3.093010 6.367523 2.391708 3.834594 12 C 3.656159 2.956025 6.377096 2.406274 1.447924 13 C 5.009989 2.369662 4.135519 2.418526 2.904016 14 C 3.915268 4.086421 6.381261 2.824208 5.023819 15 C 1.746828 4.147443 7.836206 3.018596 4.304163 16 C 5.224716 1.350060 3.589035 3.735614 3.455170 17 C 6.251117 3.613542 3.610144 2.746861 3.650769 18 C 2.534996 6.257583 9.972944 4.391679 5.659338 19 C 6.532368 2.331892 2.343431 4.865663 4.491984 20 C 7.397993 4.108398 2.353435 4.135611 4.645378 21 C 5.937809 3.778851 6.047536 4.201409 1.340727 22 C 1.710097 6.005521 10.146768 5.129293 5.864376 23 C 7.491869 3.587557 1.339409 4.992013 4.975182 24 C 3.975182 7.641074 11.137669 5.198771 6.630852 25 C 7.058695 5.343911 6.557753 4.019522 2.088079 26 C 4.694917 8.682001 12.405475 6.499544 7.615187 27 C 4.975033 8.127104 11.129280 5.021171 6.892079 28 C 6.069086 9.969590 13.521063 7.442692 8.671299 29 C 6.290531 9.488418 12.354605 6.186871 8.040659 30 C 6.758906 10.336996 13.502888 7.311770 8.866703 31 C 8.182242 11.730662 14.768226 8.543589 10.116448 32 H 2.764485 2.336252 6.075991 3.303192 4.093430 33 H 3.265851 3.890660 7.433820 2.589895 2.071938 34 H 3.388489 2.304744 6.348524 3.354032 2.057954 35 H 4.380208 4.948949 6.938333 2.543403 5.201556 36 H 4.784486 3.894626 5.444924 3.108512 5.164715 37 H 3.825717 4.589050 7.062794 3.853984 5.933685 38 H 5.195611 4.595783 6.379607 0.976581 2.445081 39 H 6.460264 4.491666 4.495087 2.326690 3.852837 40 H 6.936224 2.569541 2.608234 5.838390 5.192843 41 H 8.353695 5.192427 2.597193 4.756267 5.442636 42 H 5.840123 3.400480 6.074264 4.874153 2.130360 43 H 2.444247 6.817467 11.106967 6.177811 6.697817 44 H 7.994187 6.345763 7.047517 4.614037 3.129300 45 H 4.424738 8.609010 12.606226 6.936793 7.725704 46 H 4.911087 7.556773 10.245789 4.196166 6.387600 47 H 6.765787 10.798136 14.490616 8.445835 9.494834 48 H 7.115290 10.000123 12.508105 6.402171 8.455639 6 7 8 9 10 6 N 0.000000 7 N 5.101491 0.000000 8 N 6.970237 2.252557 0.000000 9 N 7.614815 10.790538 12.799648 0.000000 10 C 3.232965 2.972407 4.484323 10.415757 0.000000 11 C 2.496088 4.451387 5.925338 10.056712 1.560620 12 C 3.587263 2.425683 3.604311 10.480422 1.546261 13 C 4.672768 3.409430 4.374398 11.856882 1.534220 14 C 3.023358 5.386176 7.008051 10.095073 2.552656 15 C 1.298844 4.890146 6.489578 8.872685 2.555223 16 C 5.523908 4.288884 4.636088 12.952122 2.575444 17 C 5.499679 3.692559 4.691699 12.255037 2.548284 18 C 1.377228 5.995097 7.762358 6.861397 4.437851 19 C 6.853720 5.206188 5.173288 14.248561 3.864995 20 C 6.835056 4.713805 5.221197 13.607690 3.843433 21 C 6.061827 2.197792 1.323949 12.367881 3.590393 22 C 2.314450 6.467754 7.939427 7.763708 4.807729 23 C 7.396026 5.358477 5.425332 14.523711 4.330249 24 C 2.456444 6.730763 8.632542 5.391516 5.556524 25 C 6.411226 1.322681 1.352933 11.849608 4.116597 26 C 3.742228 7.755918 9.533213 4.830509 6.784306 27 C 2.840819 6.742233 8.829255 4.829350 5.701452 28 C 4.878982 8.654889 10.502325 3.509597 7.901717 29 C 4.224680 7.754764 9.864512 3.507880 6.989561 30 C 5.075991 8.658742 10.659591 2.590594 7.995539 31 C 6.470329 9.806356 11.816623 1.162871 9.318278 32 H 3.328292 4.958035 6.071048 10.939319 2.141149 33 H 2.974985 2.728373 4.163458 9.508741 2.160503 34 H 4.062864 3.300451 3.915127 11.149792 2.193943 35 H 2.792847 5.305797 7.170150 9.314879 2.835831 36 H 4.060420 5.505136 6.952136 11.062211 2.764700 37 H 3.259147 6.389875 7.964610 10.125423 3.500431 38 H 3.791328 1.930696 4.056633 9.780684 1.932348 39 H 5.273216 3.548025 4.939331 11.558749 2.711046 40 H 7.586176 6.040055 5.723421 15.085020 4.727805 41 H 7.576788 5.291774 5.810680 14.020412 4.713597 42 H 6.409591 3.226708 2.153456 12.964289 3.997817 43 H 3.358614 7.336214 8.693591 7.730760 5.830471 44 H 7.115609 2.102127 2.150372 12.025503 4.951035 45 H 4.102242 8.026078 9.624794 5.631263 7.020683 46 H 2.466766 6.172951 8.332322 5.647020 4.996303 47 H 5.843294 9.515042 11.271639 3.494304 8.848255 48 H 4.855702 8.023833 10.201435 3.491718 7.362856 11 12 13 14 15 11 C 0.000000 12 C 2.543310 0.000000 13 C 2.525981 2.527433 0.000000 14 C 1.529985 3.903322 3.069596 0.000000 15 C 1.504993 2.906568 3.873487 2.486579 0.000000 16 C 3.159233 3.096812 1.395491 3.818344 4.490509 17 C 3.572675 3.637653 1.396620 3.632716 4.918792 18 C 3.673899 4.449418 5.908682 4.279972 2.219363 19 C 4.439686 4.398203 2.450522 4.838285 5.828576 20 C 4.747499 4.801594 2.441620 4.687096 6.172291 21 C 4.889944 2.530077 3.597855 6.106613 5.430429 22 C 3.911116 4.573871 6.190044 4.756912 2.436658 23 C 5.073266 5.082180 2.796121 5.179976 6.529760 24 C 4.942859 5.583983 7.052955 5.333611 3.584940 25 C 5.634563 3.474718 4.207037 6.565630 6.147436 26 C 6.167694 6.610539 8.298183 6.652815 4.725824 27 C 5.233988 5.974957 7.135805 5.326277 4.131477 28 C 7.362649 7.769457 9.416911 7.720645 5.975448 29 C 6.596783 7.234065 8.405502 6.606388 5.515869 30 C 7.551324 8.048128 9.469377 7.704467 6.309983 31 C 8.926363 9.378130 10.773878 9.008829 7.720198 32 H 1.093925 2.808515 2.634420 2.149445 2.106639 33 H 2.801108 1.092952 3.464248 4.153444 2.583653 34 H 2.759144 1.089676 2.833330 4.228460 3.119859 35 H 2.166734 4.191574 3.545299 1.091105 2.743997 36 H 2.170714 4.234826 2.693190 1.092824 3.441275 37 H 2.162890 4.699228 4.008586 1.092906 2.720631 38 H 3.221332 2.410762 2.727555 3.787274 3.748071 39 H 3.763854 3.873210 2.130885 3.649704 4.946600 40 H 5.150102 5.082072 3.426729 5.613590 6.469322 41 H 5.632025 5.709859 3.426989 5.396019 7.030400 42 H 5.076571 2.869261 3.906253 6.377578 5.611506 43 H 4.944335 5.459087 7.194211 5.792595 3.496162 44 H 6.482899 4.457646 5.004850 7.282675 6.985041 45 H 6.348820 6.682618 8.518872 6.995500 4.851987 46 H 4.589411 5.493670 6.349602 4.510466 3.731448 47 H 8.298741 8.611842 10.372141 8.717549 6.869101 48 H 7.064251 7.742182 8.696024 6.903983 6.149410 16 17 18 19 20 16 C 0.000000 17 C 2.371509 0.000000 18 C 6.643623 6.818796 0.000000 19 C 1.384388 2.782906 8.002477 0.000000 20 C 2.758641 1.391214 8.154000 2.425189 0.000000 21 C 3.722041 4.278591 6.829709 4.475505 4.955274 22 C 6.657436 7.293029 1.372867 8.010322 8.559767 23 C 2.367476 2.385045 8.649373 1.386793 1.385687 24 C 7.924456 7.807333 1.470091 9.274753 9.175549 25 C 4.861478 4.311220 7.261207 5.522791 5.031354 26 C 9.091471 9.119552 2.508622 10.461241 10.489715 27 C 8.183924 7.655360 2.484183 9.478108 9.017978 28 C 10.300098 10.128624 3.777833 11.660890 11.510167 29 C 9.504880 8.826358 3.762817 10.783420 10.179861 30 C 10.490839 10.002053 4.270845 11.812522 11.374488 31 C 11.840710 11.226139 5.698549 13.148044 12.588779 32 H 2.740807 3.857868 4.305386 3.972182 4.825995 33 H 4.135436 4.488297 3.630656 5.465263 5.743135 34 H 2.893086 4.128499 4.780690 4.169489 5.122332 35 H 4.556142 3.848461 4.093356 5.574945 4.997965 36 H 3.351828 3.004253 5.345785 4.134732 3.846421 37 H 4.528759 4.632696 4.302791 5.490885 5.576812 38 H 4.014527 2.895657 4.931779 5.068070 4.214583 39 H 3.352403 1.084097 6.611612 3.866952 2.147700 40 H 2.152477 3.866407 8.654491 1.083552 3.411339 41 H 3.842816 2.165612 8.922904 3.401160 1.084259 42 H 3.650690 4.772580 7.099651 4.332403 5.329263 43 H 7.577711 8.334742 2.220109 8.919271 9.587581 44 H 5.748158 4.859461 7.967465 6.303846 5.483858 45 H 9.171044 9.467322 2.742460 10.547992 10.815899 46 H 7.470637 6.753078 2.674277 8.713340 8.094485 47 H 11.204249 11.131258 4.652354 12.576014 12.513749 48 H 9.879826 8.951808 4.630615 11.101089 10.267771 21 22 23 24 25 21 C 0.000000 22 C 6.870356 0.000000 23 C 5.018816 8.848194 0.000000 24 C 7.841532 2.535370 9.809805 0.000000 25 C 2.090502 7.663613 5.573210 7.976133 0.000000 26 C 8.743078 3.021514 11.072895 1.403358 8.937300 27 C 8.181058 3.773396 9.822148 1.403175 7.990340 28 C 9.818533 4.403056 12.189185 2.424632 9.802380 29 C 9.319265 4.953284 11.059564 2.426024 8.942847 30 C 10.085970 5.210317 12.188231 2.800924 9.809383 31 C 11.327048 6.613783 13.464205 4.228648 10.904896 32 H 4.918750 4.208361 4.845056 5.687475 6.018130 33 H 3.203570 3.821212 6.124795 4.668924 3.870170 34 H 2.642577 4.591523 5.111042 6.054909 4.133741 35 H 6.400069 4.866200 5.732368 4.897929 6.530857 36 H 6.121449 5.780605 4.317532 6.397165 6.561038 37 H 6.984500 4.639458 5.931484 5.360325 7.583503 38 H 3.681119 5.661025 5.115660 5.637105 3.146527 39 H 4.673405 7.276768 3.371786 7.431712 4.263375 40 H 4.982881 8.511864 2.162409 9.989810 6.268018 41 H 5.743562 9.432505 2.144987 9.848407 5.499347 42 H 1.081129 6.934350 5.115270 8.225410 3.150310 43 H 7.618078 1.080587 9.820766 2.944734 8.481259 44 H 3.136402 8.484416 6.159482 8.543148 1.081500 45 H 8.756596 2.727276 11.278974 2.165672 9.169249 46 H 7.714092 4.041404 8.959287 2.147615 7.442734 47 H 10.585621 5.061891 13.155411 3.407467 10.620286 48 H 9.754823 5.895079 11.246960 3.409232 9.179846 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384224 2.788561 0.000000 29 C 2.790405 1.384979 2.428269 0.000000 30 C 2.410987 2.409485 1.402913 1.401415 0.000000 31 C 3.715606 3.715144 2.451220 2.450709 1.427725 32 H 6.806777 6.144347 8.075898 7.523886 8.393708 33 H 5.621876 5.134813 6.759103 6.358184 7.083385 34 H 6.983201 6.632195 8.229921 7.933359 8.656167 35 H 6.277564 4.633477 7.212375 5.830382 7.024856 36 H 7.728539 6.322146 8.782896 7.568676 8.716825 37 H 6.600996 5.452921 7.681095 6.715644 7.734387 38 H 6.863927 5.436899 7.746692 6.509142 7.595504 39 H 8.772144 7.105731 9.674243 8.185172 9.416790 40 H 11.119697 10.297101 12.367048 11.629614 12.605638 41 H 11.189959 9.558830 12.137542 10.644390 11.893352 42 H 9.065997 8.711404 10.219645 9.905224 10.608519 43 H 2.915747 4.315598 4.247172 5.312998 5.287863 44 H 9.497467 8.418369 10.251638 9.255319 10.144068 45 H 1.084774 3.405137 2.129075 3.875008 3.387120 46 H 3.393612 1.083628 3.872126 2.144967 3.394917 47 H 2.145646 3.873255 1.084710 3.411107 2.160356 48 H 3.875292 2.147338 3.411451 1.084893 2.159041 31 32 33 34 35 31 C 0.000000 32 H 9.793949 0.000000 33 H 8.407778 3.255931 0.000000 34 H 10.024303 2.593791 1.778930 0.000000 35 H 8.265621 3.059317 4.269733 4.743999 0.000000 36 H 9.995008 2.498520 4.716706 4.520498 1.775940 37 H 9.039083 2.471546 4.860618 4.865470 1.774255 38 H 8.772807 4.031085 2.592871 3.462344 3.497650 39 H 10.572946 4.317442 4.526739 4.588525 3.546386 40 H 13.967314 4.498190 6.143052 4.648964 6.445344 41 H 13.045431 5.805798 6.596379 6.123100 5.559881 42 H 11.894591 4.875317 3.587556 2.541382 6.827746 43 H 6.619959 5.138952 4.670475 5.379399 5.918841 44 H 11.145830 6.950999 4.763829 5.185950 7.128731 45 H 4.578295 6.838234 5.696980 6.898514 6.776689 46 H 4.592727 5.580253 4.789355 6.228613 3.706829 47 H 2.675561 8.952410 7.576393 9.010244 8.253895 48 H 2.675221 8.053984 6.935429 8.526755 6.011864 36 37 38 39 40 36 H 0.000000 37 H 1.771981 0.000000 38 H 3.985285 4.823157 0.000000 39 H 3.162526 4.706827 2.411714 0.000000 40 H 4.938708 6.135769 6.046282 4.950422 0.000000 41 H 4.517921 6.285180 4.764280 2.498456 4.299834 42 H 6.380767 7.151611 4.510167 5.342046 4.618357 43 H 6.811898 5.591802 6.662076 8.340184 9.352346 44 H 7.246522 8.332662 3.670052 4.645827 7.083583 45 H 8.071590 6.887930 7.297894 9.231102 11.119643 46 H 5.443643 4.740752 4.674382 6.153330 9.580684 47 H 9.789521 8.638982 8.720236 10.702947 13.245131 48 H 7.784786 7.067725 6.691474 8.209584 12.002277 41 42 43 44 45 41 H 0.000000 42 H 6.207235 0.000000 43 H 10.479433 7.609228 0.000000 44 H 5.760968 4.167848 9.304654 0.000000 45 H 11.589366 8.961299 2.260913 9.807181 0.000000 46 H 8.586261 8.294362 4.789542 7.852603 4.298479 47 H 13.163797 10.942818 4.695523 11.070614 2.450326 48 H 10.628390 10.419625 6.333928 9.388859 4.959864 46 47 48 46 H 0.000000 47 H 4.956822 0.000000 48 H 2.476826 4.307611 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2773110 0.0619881 0.0595348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0262373627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.001074 -0.003158 0.001595 Rot= 0.999994 -0.003348 -0.000287 0.000592 Ang= -0.39 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3516 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2104 128. Error on total polarization charges = 0.01055 SCF Done: E(RPBE1PBE) = -1793.75102432 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000199295 -0.000270648 0.000031329 2 9 0.000144648 -0.000148363 0.000155866 3 9 0.000077109 0.000001777 0.000025895 4 8 -0.000244142 0.000111095 0.000248664 5 7 0.000143760 -0.000142967 -0.000294689 6 7 0.000402130 -0.000069804 0.000025630 7 7 0.000024304 -0.000424247 0.000107387 8 7 -0.000226583 -0.000065993 -0.000044575 9 7 -0.000370960 -0.000083218 0.000251745 10 6 0.000039800 -0.000125387 0.000016080 11 6 0.000078297 0.000382755 -0.000410896 12 6 -0.000010523 0.000050193 -0.000245836 13 6 0.000077459 0.000137475 0.000014611 14 6 -0.000014573 0.000271289 0.000137973 15 6 0.000250856 0.000252582 -0.000022906 16 6 0.000243430 0.000116326 -0.000209412 17 6 0.000186896 -0.000095390 0.000219841 18 6 -0.000180388 -0.000076078 -0.000409558 19 6 -0.000264294 0.000010221 -0.000316567 20 6 0.000012189 -0.000059208 0.000080956 21 6 0.000332595 0.000683181 -0.000515963 22 6 -0.000124421 0.000173323 0.000178559 23 6 -0.000087976 -0.000029289 0.000106800 24 6 0.000104604 0.000028505 -0.000245254 25 6 -0.000070562 -0.000173937 0.000549606 26 6 -0.000314304 0.000064136 -0.000269744 27 6 -0.000333891 -0.000198848 0.000912547 28 6 -0.000103080 0.000029323 -0.000606239 29 6 0.000196433 0.000034919 0.000325560 30 6 -0.000081019 -0.000029491 0.000427169 31 6 0.000794180 0.000188481 -0.000502800 32 1 -0.000210936 -0.000209288 0.000170035 33 1 0.000073146 -0.000066159 -0.000038813 34 1 -0.000040872 -0.000098026 0.000098010 35 1 -0.000011387 0.000064764 0.000079983 36 1 -0.000123194 0.000005344 -0.000039263 37 1 0.000083036 -0.000053384 -0.000004737 38 1 -0.000039028 -0.000199818 0.000039068 39 1 0.000099288 0.000011641 0.000001506 40 1 0.000065811 0.000026014 -0.000049950 41 1 0.000021845 -0.000005717 0.000106906 42 1 -0.000100773 0.000035422 -0.000005260 43 1 0.000195370 0.000143686 -0.000010509 44 1 -0.000071496 0.000030854 0.000084325 45 1 -0.000193609 -0.000209702 0.000025977 46 1 -0.000408457 -0.000087317 -0.000115673 47 1 0.000074927 0.000026091 -0.000145177 48 1 0.000103648 0.000042880 0.000081792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912547 RMS 0.000222357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890158 RMS 0.000189149 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 DE= 4.30D-05 DEPred=-5.11D-06 R=-8.42D+00 Trust test=-8.42D+00 RLast= 3.69D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00016 0.00062 0.00238 0.00371 0.00496 Eigenvalues --- 0.00666 0.00912 0.01110 0.01363 0.01516 Eigenvalues --- 0.01799 0.01884 0.01934 0.02051 0.02074 Eigenvalues --- 0.02127 0.02136 0.02148 0.02173 0.02178 Eigenvalues --- 0.02186 0.02204 0.02213 0.02216 0.02239 Eigenvalues --- 0.02242 0.02268 0.02275 0.02285 0.02343 Eigenvalues --- 0.02468 0.02518 0.02858 0.03397 0.03638 Eigenvalues --- 0.04654 0.04882 0.04970 0.05251 0.05567 Eigenvalues --- 0.05654 0.05733 0.05856 0.06545 0.06635 Eigenvalues --- 0.06966 0.07827 0.08907 0.09130 0.10972 Eigenvalues --- 0.12663 0.14821 0.15238 0.15944 0.15994 Eigenvalues --- 0.16002 0.16004 0.16006 0.16019 0.16022 Eigenvalues --- 0.16027 0.16081 0.16274 0.16609 0.17043 Eigenvalues --- 0.18003 0.18813 0.19055 0.20948 0.21739 Eigenvalues --- 0.22436 0.22646 0.23308 0.23482 0.23935 Eigenvalues --- 0.24180 0.24400 0.24615 0.24899 0.24987 Eigenvalues --- 0.25110 0.25551 0.25734 0.26234 0.26333 Eigenvalues --- 0.26744 0.27718 0.28646 0.29508 0.31311 Eigenvalues --- 0.31918 0.32474 0.33864 0.34442 0.34468 Eigenvalues --- 0.34506 0.34651 0.34742 0.34890 0.35170 Eigenvalues --- 0.35379 0.35406 0.35440 0.35493 0.35506 Eigenvalues --- 0.35577 0.35697 0.35871 0.36090 0.36485 Eigenvalues --- 0.37157 0.41021 0.41567 0.42027 0.42538 Eigenvalues --- 0.42904 0.43694 0.44285 0.45331 0.46276 Eigenvalues --- 0.46775 0.46965 0.47470 0.47629 0.47883 Eigenvalues --- 0.48399 0.48572 0.49288 0.51598 0.52245 Eigenvalues --- 0.53210 0.55469 0.56488 0.59863 0.62510 Eigenvalues --- 0.64673 0.69366 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 RFO step: Lambda=-1.22837003D-04. DidBck=T Rises=T En-DIIS coefs: 0.35264 0.64736 Iteration 1 RMS(Cart)= 0.10144279 RMS(Int)= 0.00485455 Iteration 2 RMS(Cart)= 0.00926029 RMS(Int)= 0.00002774 Iteration 3 RMS(Cart)= 0.00007015 RMS(Int)= 0.00000474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30103 0.00011 0.00031 0.00184 0.00214 3.30317 R2 3.23161 0.00017 0.00052 0.00161 0.00214 3.23376 R3 2.55124 0.00022 0.00033 0.00156 0.00188 2.55313 R4 2.53112 -0.00008 -0.00022 -0.00187 -0.00209 2.52902 R5 2.65472 -0.00040 -0.00043 -0.00169 -0.00212 2.65260 R6 1.84547 -0.00019 0.00006 -0.00050 -0.00043 1.84504 R7 2.55087 -0.00044 -0.00035 -0.00009 -0.00045 2.55043 R8 2.73618 -0.00004 0.00029 -0.00162 -0.00134 2.73484 R9 2.53361 0.00011 0.00016 0.00126 0.00142 2.53503 R10 2.45446 -0.00032 -0.00048 -0.00139 -0.00188 2.45258 R11 2.60258 -0.00071 -0.00074 -0.00059 -0.00133 2.60125 R12 2.49951 0.00018 0.00008 0.00023 0.00031 2.49982 R13 2.50190 -0.00037 -0.00042 -0.00170 -0.00212 2.49978 R14 2.55667 -0.00035 -0.00039 -0.00030 -0.00069 2.55598 R15 2.19751 -0.00045 -0.00021 -0.00032 -0.00053 2.19698 R16 2.94914 -0.00055 -0.00049 0.00136 0.00087 2.95001 R17 2.92201 -0.00035 -0.00048 0.00031 -0.00017 2.92184 R18 2.89926 -0.00058 -0.00066 -0.00004 -0.00070 2.89856 R19 2.89125 -0.00032 -0.00038 0.00003 -0.00036 2.89090 R20 2.84402 -0.00019 -0.00031 -0.00031 -0.00061 2.84341 R21 2.06722 0.00033 0.00035 0.00056 0.00092 2.06813 R22 2.06538 0.00005 0.00013 0.00001 0.00015 2.06553 R23 2.05919 0.00014 0.00028 -0.00002 0.00026 2.05945 R24 2.63710 -0.00025 -0.00028 -0.00069 -0.00097 2.63612 R25 2.63923 -0.00040 -0.00034 0.00017 -0.00018 2.63905 R26 2.06189 -0.00004 -0.00011 -0.00012 -0.00023 2.06166 R27 2.06514 0.00013 0.00015 0.00002 0.00017 2.06531 R28 2.06529 0.00008 0.00010 0.00004 0.00014 2.06543 R29 2.61611 0.00020 0.00018 -0.00030 -0.00012 2.61600 R30 2.62901 -0.00002 -0.00007 -0.00046 -0.00053 2.62849 R31 2.04865 0.00007 0.00007 0.00006 0.00013 2.04878 R32 2.59434 0.00007 0.00000 -0.00018 -0.00017 2.59417 R33 2.77807 -0.00059 -0.00052 0.00036 -0.00016 2.77791 R34 2.62066 -0.00023 -0.00021 0.00031 0.00010 2.62076 R35 2.04762 -0.00009 -0.00010 -0.00004 -0.00014 2.04748 R36 2.61857 -0.00006 -0.00002 0.00031 0.00029 2.61886 R37 2.04895 -0.00011 -0.00012 0.00004 -0.00008 2.04887 R38 2.04304 0.00002 0.00008 0.00014 0.00021 2.04325 R39 2.04201 0.00011 0.00012 -0.00011 0.00002 2.04203 R40 2.65196 -0.00050 -0.00053 -0.00055 -0.00108 2.65089 R41 2.65162 -0.00089 -0.00073 -0.00021 -0.00094 2.65068 R42 2.04374 -0.00003 -0.00004 -0.00006 -0.00010 2.04364 R43 2.61580 0.00028 0.00013 -0.00003 0.00010 2.61590 R44 2.04993 0.00006 0.00016 0.00016 0.00033 2.05025 R45 2.61723 0.00037 0.00028 -0.00011 0.00017 2.61740 R46 2.04776 0.00040 0.00045 0.00026 0.00072 2.04848 R47 2.65112 -0.00052 -0.00043 -0.00037 -0.00080 2.65032 R48 2.04980 -0.00002 0.00001 0.00012 0.00013 2.04994 R49 2.64829 -0.00013 -0.00019 -0.00025 -0.00044 2.64785 R50 2.05015 -0.00007 -0.00001 0.00014 0.00012 2.05027 R51 2.69801 0.00050 0.00055 0.00057 0.00112 2.69913 A1 1.56435 -0.00024 -0.00032 -0.00074 -0.00105 1.56330 A2 1.86923 -0.00013 -0.00026 0.00211 0.00185 1.87108 A3 2.09759 -0.00020 0.00027 -0.00142 -0.00114 2.09645 A4 1.91183 -0.00018 -0.00049 -0.00022 -0.00070 1.91113 A5 2.27284 0.00038 0.00045 0.00114 0.00160 2.27444 A6 1.95526 -0.00009 0.00020 0.00120 0.00140 1.95666 A7 1.79343 -0.00012 0.00011 -0.00033 -0.00023 1.79321 A8 1.79227 -0.00033 -0.00035 0.00037 0.00002 1.79229 A9 1.87448 0.00007 -0.00049 0.00133 0.00084 1.87532 A10 1.90517 -0.00021 -0.00011 -0.00057 -0.00068 1.90448 A11 1.93164 -0.00002 0.00023 -0.00043 -0.00020 1.93145 A12 1.91794 0.00020 0.00092 0.00002 0.00094 1.91888 A13 1.90952 -0.00022 -0.00065 -0.00163 -0.00228 1.90724 A14 1.92444 0.00018 0.00010 0.00128 0.00138 1.92582 A15 1.94367 -0.00022 -0.00110 -0.00099 -0.00210 1.94157 A16 1.97065 0.00003 -0.00039 -0.00092 -0.00132 1.96933 A17 1.85346 0.00011 0.00097 -0.00023 0.00074 1.85420 A18 1.92036 0.00006 0.00008 -0.00095 -0.00087 1.91949 A19 1.90013 0.00003 0.00011 0.00212 0.00223 1.90236 A20 1.87181 0.00001 0.00045 0.00124 0.00168 1.87349 A21 1.94456 -0.00039 0.00001 -0.00038 -0.00037 1.94419 A22 1.89289 0.00009 0.00031 -0.00017 0.00014 1.89303 A23 1.87703 0.00023 0.00008 0.00146 0.00155 1.87858 A24 1.89675 -0.00002 -0.00017 -0.00241 -0.00258 1.89416 A25 1.94605 0.00012 -0.00032 0.00058 0.00026 1.94630 A26 1.90560 -0.00003 0.00010 0.00098 0.00109 1.90668 A27 2.14663 0.00015 0.00014 0.00113 0.00127 2.14790 A28 2.10701 -0.00027 -0.00030 -0.00093 -0.00124 2.10578 A29 2.02954 0.00013 0.00016 -0.00020 -0.00004 2.02950 A30 1.92671 -0.00015 -0.00085 -0.00269 -0.00354 1.92317 A31 1.93044 -0.00001 0.00008 0.00038 0.00046 1.93090 A32 1.91954 0.00005 0.00025 0.00056 0.00081 1.92035 A33 1.89921 0.00006 0.00023 0.00075 0.00097 1.90018 A34 1.89646 0.00003 0.00005 0.00051 0.00056 1.89701 A35 1.89071 0.00002 0.00027 0.00056 0.00083 1.89153 A36 1.98232 0.00022 0.00009 -0.00029 -0.00020 1.98212 A37 2.10763 0.00017 0.00089 0.00148 0.00237 2.11000 A38 2.19297 -0.00038 -0.00104 -0.00113 -0.00217 2.19080 A39 2.08256 -0.00003 -0.00000 -0.00022 -0.00022 2.08234 A40 2.04249 0.00012 0.00011 -0.00012 -0.00001 2.04248 A41 2.15814 -0.00009 -0.00011 0.00034 0.00023 2.15837 A42 2.13423 -0.00004 -0.00012 -0.00017 -0.00029 2.13394 A43 2.05696 -0.00006 -0.00030 -0.00212 -0.00242 2.05454 A44 2.09197 0.00009 0.00042 0.00230 0.00272 2.09469 A45 2.00044 0.00027 0.00014 -0.00036 -0.00022 2.00022 A46 2.08063 -0.00063 -0.00170 -0.00150 -0.00321 2.07742 A47 2.20205 0.00037 0.00160 0.00191 0.00349 2.20555 A48 2.04848 0.00002 0.00010 0.00037 0.00047 2.04895 A49 2.11083 -0.00002 -0.00014 0.00046 0.00032 2.11114 A50 2.12388 0.00000 0.00004 -0.00083 -0.00079 2.12309 A51 2.06618 0.00006 0.00020 0.00074 0.00094 2.06712 A52 2.12154 -0.00002 0.00005 0.00061 0.00066 2.12219 A53 2.09546 -0.00004 -0.00025 -0.00135 -0.00160 2.09387 A54 1.92574 0.00036 0.00055 0.00000 0.00055 1.92629 A55 2.14393 -0.00008 -0.00003 -0.00008 -0.00011 2.14383 A56 2.21345 -0.00027 -0.00050 0.00007 -0.00043 2.21302 A57 1.92237 -0.00015 -0.00012 0.00020 0.00008 1.92245 A58 2.10516 0.00027 0.00098 0.00121 0.00215 2.10731 A59 2.25550 -0.00012 -0.00076 -0.00127 -0.00207 2.25343 A60 2.06877 0.00003 0.00012 0.00045 0.00056 2.06934 A61 2.08463 0.00005 0.00011 0.00063 0.00074 2.08537 A62 2.12978 -0.00009 -0.00023 -0.00107 -0.00131 2.12848 A63 2.12248 0.00035 0.00125 0.00110 0.00235 2.12483 A64 2.08833 -0.00049 -0.00154 -0.00162 -0.00316 2.08517 A65 2.07237 0.00014 0.00029 0.00052 0.00082 2.07319 A66 2.00145 0.00028 0.00020 0.00017 0.00037 2.00181 A67 2.12261 -0.00003 0.00018 0.00012 0.00030 2.12291 A68 2.15911 -0.00025 -0.00037 -0.00029 -0.00066 2.15845 A69 2.10956 0.00000 -0.00011 -0.00013 -0.00025 2.10931 A70 2.10263 -0.00024 -0.00048 -0.00122 -0.00171 2.10092 A71 2.07094 0.00024 0.00062 0.00140 0.00202 2.07295 A72 2.11086 -0.00014 -0.00038 -0.00093 -0.00131 2.10955 A73 2.07498 -0.00009 -0.00082 -0.00123 -0.00206 2.07292 A74 2.09735 0.00022 0.00120 0.00216 0.00337 2.10071 A75 2.09044 0.00011 0.00027 0.00025 0.00052 2.09096 A76 2.09811 0.00011 0.00046 0.00110 0.00156 2.09966 A77 2.09463 -0.00022 -0.00073 -0.00133 -0.00207 2.09256 A78 2.08921 0.00021 0.00047 0.00097 0.00144 2.09065 A79 2.09953 0.00002 0.00035 0.00053 0.00088 2.10041 A80 2.09444 -0.00023 -0.00082 -0.00150 -0.00232 2.09212 A81 2.09390 -0.00033 -0.00053 -0.00065 -0.00118 2.09271 A82 2.09409 0.00014 0.00022 -0.00004 0.00018 2.09427 A83 2.09520 0.00019 0.00031 0.00070 0.00101 2.09620 A84 3.14353 -0.00018 -0.00070 -0.00036 -0.00106 3.14247 A85 3.14306 -0.00006 -0.00087 -0.00036 -0.00123 3.14183 D1 0.00536 0.00011 0.00330 -0.00287 0.00043 0.00579 D2 3.12368 0.00007 0.00057 -0.00008 0.00049 3.12417 D3 0.00008 -0.00012 -0.00536 0.00273 -0.00262 -0.00255 D4 -3.12381 -0.00007 -0.01433 -0.00490 -0.01926 3.14011 D5 -2.80955 -0.00016 -0.00233 0.01048 0.00814 -2.80141 D6 -0.73090 0.00000 -0.00158 0.01095 0.00937 -0.72153 D7 1.39023 0.00007 -0.00138 0.01189 0.01051 1.40074 D8 3.10084 0.00003 0.00546 -0.00909 -0.00362 3.09722 D9 0.00090 0.00001 -0.00037 0.00194 0.00156 0.00246 D10 -0.99084 0.00012 0.00613 -0.01420 -0.00807 -0.99892 D11 1.09605 -0.00007 0.00612 -0.01752 -0.01140 1.08465 D12 -3.12840 0.00006 0.00646 -0.01565 -0.00919 -3.13759 D13 2.09933 0.00012 0.01330 -0.02787 -0.01457 2.08475 D14 -2.09697 -0.00007 0.01330 -0.03119 -0.01790 -2.11486 D15 -0.03823 0.00006 0.01363 -0.02932 -0.01569 -0.05392 D16 -0.00712 0.00005 0.00148 -0.00225 -0.00077 -0.00788 D17 -3.13803 -0.00004 -0.00111 -0.00108 -0.00219 -3.14022 D18 -3.10155 0.00006 -0.00511 0.01032 0.00522 -3.09633 D19 0.05072 -0.00004 -0.00771 0.01150 0.00379 0.05451 D20 -0.00921 -0.00006 -0.00022 0.00213 0.00191 -0.00730 D21 -3.12619 -0.00003 0.00263 -0.00086 0.00177 -3.12442 D22 0.00944 -0.00004 -0.00413 0.00005 -0.00408 0.00536 D23 3.13956 0.00001 0.00410 0.00358 0.00767 -3.13596 D24 0.00564 -0.00007 -0.00086 -0.00106 -0.00192 0.00372 D25 3.14141 0.00000 0.00072 -0.00175 -0.00103 3.14038 D26 0.00979 -0.00009 -0.00186 0.00148 -0.00038 0.00941 D27 3.14018 0.00001 0.00087 0.00025 0.00111 3.14129 D28 -0.00976 0.00010 0.00172 -0.00023 0.00148 -0.00827 D29 3.13779 0.00003 0.00010 0.00047 0.00057 3.13836 D30 -0.92702 0.00002 0.00119 0.00308 0.00427 -0.92275 D31 1.24368 -0.00005 0.00015 0.00034 0.00049 1.24418 D32 -2.99305 0.00004 0.00108 0.00120 0.00228 -2.99076 D33 -2.99745 0.00012 0.00110 0.00297 0.00407 -2.99338 D34 -0.82675 0.00004 0.00005 0.00024 0.00030 -0.82645 D35 1.21970 0.00014 0.00099 0.00110 0.00209 1.22179 D36 1.17049 -0.00010 0.00081 0.00242 0.00323 1.17372 D37 -2.94199 -0.00017 -0.00023 -0.00032 -0.00055 -2.94254 D38 -0.89554 -0.00007 0.00070 0.00054 0.00124 -0.89429 D39 1.17256 -0.00019 -0.00345 -0.00225 -0.00570 1.16686 D40 -0.91204 -0.00005 -0.00373 -0.00026 -0.00399 -0.91603 D41 -3.01329 -0.00008 -0.00355 -0.00026 -0.00381 -3.01710 D42 -3.05918 -0.00011 -0.00357 -0.00097 -0.00454 -3.06372 D43 1.13940 0.00002 -0.00385 0.00102 -0.00283 1.13657 D44 -0.96185 -0.00000 -0.00367 0.00102 -0.00265 -0.96450 D45 -0.95292 -0.00014 -0.00373 -0.00216 -0.00589 -0.95881 D46 -3.03752 -0.00000 -0.00401 -0.00017 -0.00418 -3.04170 D47 1.14441 -0.00003 -0.00383 -0.00017 -0.00400 1.14041 D48 -3.09002 -0.00007 -0.00352 0.00025 -0.00327 -3.09330 D49 0.05198 0.00001 -0.00116 0.00223 0.00108 0.05306 D50 1.13100 -0.00000 -0.00266 -0.00012 -0.00278 1.12822 D51 -2.01018 0.00008 -0.00030 0.00187 0.00157 -2.00861 D52 -0.98030 -0.00023 -0.00344 0.00009 -0.00335 -0.98365 D53 2.16171 -0.00015 -0.00108 0.00208 0.00100 2.16271 D54 1.13301 -0.00004 -0.00322 -0.00103 -0.00425 1.12875 D55 -0.96996 -0.00001 -0.00300 -0.00045 -0.00345 -0.97341 D56 -3.05768 -0.00007 -0.00354 -0.00175 -0.00529 -3.06297 D57 -1.06576 0.00003 -0.00197 0.00161 -0.00036 -1.06612 D58 3.11446 0.00006 -0.00175 0.00219 0.00044 3.11490 D59 1.02674 0.00001 -0.00229 0.00089 -0.00140 1.02534 D60 -3.11240 -0.00003 -0.00262 -0.00059 -0.00321 -3.11561 D61 1.06782 0.00000 -0.00240 -0.00001 -0.00241 1.06542 D62 -1.01990 -0.00006 -0.00294 -0.00131 -0.00425 -1.02415 D63 1.91973 0.00013 -0.00036 0.00774 0.00737 1.92711 D64 -1.24811 0.00009 -0.00342 0.01090 0.00748 -1.24062 D65 -2.18005 -0.00009 -0.00204 0.00501 0.00298 -2.17707 D66 0.93530 -0.00013 -0.00509 0.00818 0.00309 0.93839 D67 -0.11587 -0.00002 -0.00161 0.00776 0.00615 -0.10972 D68 2.99948 -0.00006 -0.00466 0.01092 0.00626 3.00573 D69 -0.00264 -0.00004 0.00075 0.00154 0.00229 -0.00035 D70 3.13865 0.00004 0.00137 0.00196 0.00333 -3.14121 D71 3.13856 -0.00011 -0.00151 -0.00037 -0.00188 3.13667 D72 -0.00334 -0.00003 -0.00090 0.00006 -0.00084 -0.00418 D73 -3.13944 -0.00004 -0.00140 -0.00196 -0.00336 3.14038 D74 0.01009 -0.00004 -0.00110 -0.00251 -0.00360 0.00649 D75 0.00254 0.00004 0.00081 -0.00010 0.00070 0.00324 D76 -3.13112 0.00003 0.00111 -0.00065 0.00046 -3.13065 D77 -3.14026 0.00008 0.00097 0.00045 0.00142 -3.13884 D78 0.00185 0.00006 0.00062 0.00054 0.00116 0.00301 D79 0.00163 0.00000 0.00037 0.00003 0.00040 0.00203 D80 -3.13945 -0.00001 0.00002 0.00012 0.00014 -3.13930 D81 -0.00013 -0.00002 -0.00021 0.00006 -0.00015 -0.00028 D82 -3.14033 -0.00002 -0.00026 -0.00035 -0.00061 -3.14094 D83 3.13337 -0.00001 -0.00052 0.00059 0.00007 3.13345 D84 -0.00683 -0.00001 -0.00058 0.00018 -0.00039 -0.00722 D85 -0.00524 0.00012 0.00652 -0.00219 0.00433 -0.00091 D86 3.11668 0.00006 0.01650 0.00632 0.02282 3.13950 D87 -3.13443 0.00008 -0.00238 -0.00599 -0.00837 3.14038 D88 -0.01251 0.00003 0.00760 0.00253 0.01012 -0.00239 D89 3.01234 0.00009 0.11134 0.06085 0.17219 -3.09865 D90 -0.12969 0.00011 0.11168 0.06141 0.17309 0.04340 D91 -0.14217 0.00014 0.12062 0.06481 0.18542 0.04325 D92 2.99899 0.00015 0.12096 0.06537 0.18632 -3.09788 D93 -3.14135 -0.00001 -0.00010 -0.00005 -0.00015 -3.14150 D94 0.00103 0.00002 0.00029 -0.00008 0.00021 0.00124 D95 -0.00027 0.00001 0.00025 -0.00015 0.00011 -0.00016 D96 -3.14108 0.00004 0.00065 -0.00017 0.00047 -3.14061 D97 3.14063 0.00001 0.00002 0.00001 0.00003 3.14067 D98 -0.00175 -0.00002 -0.00037 0.00004 -0.00033 -0.00208 D99 -0.00233 0.00001 0.00008 0.00042 0.00049 -0.00183 D100 3.13848 -0.00002 -0.00032 0.00044 0.00013 3.13860 D101 3.13234 0.00003 0.00707 0.00374 0.01081 -3.14004 D102 -0.02142 0.00009 0.01736 0.00785 0.02521 0.00379 D103 -0.00882 0.00001 0.00673 0.00319 0.00992 0.00110 D104 3.12061 0.00008 0.01702 0.00730 0.02432 -3.13826 D105 -3.13290 -0.00005 -0.00653 -0.00297 -0.00950 3.14079 D106 0.00722 -0.00001 -0.00464 -0.00258 -0.00723 -0.00001 D107 0.00826 -0.00003 -0.00620 -0.00243 -0.00862 -0.00036 D108 -3.13480 0.00000 -0.00431 -0.00204 -0.00636 -3.14115 D109 0.00327 0.00001 -0.00264 -0.00177 -0.00441 -0.00114 D110 3.13996 0.00002 0.00162 0.00037 0.00200 -3.14122 D111 -3.12637 -0.00005 -0.01275 -0.00580 -0.01856 3.13825 D112 0.01032 -0.00005 -0.00850 -0.00365 -0.01215 -0.00183 D113 -0.00216 0.00003 0.00157 0.00027 0.00184 -0.00032 D114 3.13786 0.00003 0.00292 0.00101 0.00393 -3.14140 D115 3.14092 -0.00001 -0.00033 -0.00012 -0.00046 3.14046 D116 -0.00225 -0.00001 0.00101 0.00062 0.00163 -0.00062 D117 0.00300 -0.00002 -0.00211 -0.00045 -0.00256 0.00044 D118 -3.14142 -0.00001 0.00004 0.00058 0.00062 -3.14080 D119 -3.13371 -0.00003 -0.00635 -0.00260 -0.00895 3.14053 D120 0.00506 -0.00001 -0.00420 -0.00157 -0.00577 -0.00071 D121 -0.00355 -0.00000 0.00264 0.00120 0.00384 0.00029 D122 3.14087 -0.00001 0.00048 0.00017 0.00065 3.14153 D123 3.13961 -0.00000 0.00130 0.00046 0.00175 3.14137 D124 0.00085 -0.00001 -0.00086 -0.00057 -0.00143 -0.00058 Item Value Threshold Converged? Maximum Force 0.000890 0.000002 NO RMS Force 0.000189 0.000001 NO Maximum Displacement 0.692704 0.000006 NO RMS Displacement 0.105402 0.000004 NO Predicted change in Energy=-6.903167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753045 -1.714311 2.567027 2 9 0 -3.567612 -1.120531 1.734736 3 9 0 -6.997091 -1.089608 -1.442614 4 8 0 -0.861805 0.288519 -1.249671 5 7 0 -2.124786 2.033934 0.737446 6 7 0 1.547389 -1.023371 0.233471 7 7 0 -1.809120 2.744524 -0.365691 8 7 0 -3.515412 3.722382 0.732852 9 7 0 8.645382 0.935500 -1.681358 10 6 0 -1.552357 -0.209132 -0.133498 11 6 0 -0.886586 -1.564366 0.262812 12 6 0 -1.427174 0.800383 1.030917 13 6 0 -3.028433 -0.450435 -0.473603 14 6 0 -0.806310 -2.513487 -0.934270 15 6 0 0.478020 -1.388490 0.871865 16 6 0 -3.963294 -0.890599 0.463546 17 6 0 -3.504366 -0.238580 -1.769325 18 6 0 2.649683 -0.971569 1.056317 19 6 0 -5.297820 -1.112761 0.170219 20 6 0 -4.835260 -0.448108 -2.115044 21 6 0 -3.145199 2.626860 1.375225 22 6 0 2.404725 -1.316381 2.362310 23 6 0 -5.711638 -0.882357 -1.133241 24 6 0 3.944398 -0.567146 0.489680 25 6 0 -2.673116 3.745420 -0.325187 26 6 0 5.113902 -0.543681 1.263972 27 6 0 4.020335 -0.192923 -0.860024 28 6 0 6.323262 -0.157901 0.711849 29 6 0 5.224992 0.194028 -1.423485 30 6 0 6.385811 0.213950 -0.638997 31 6 0 7.631702 0.611760 -1.213103 32 1 0 -1.530373 -2.009432 1.027787 33 1 0 -0.368735 1.028466 1.180579 34 1 0 -1.842112 0.398213 1.954918 35 1 0 -0.147069 -2.100124 -1.698974 36 1 0 -1.796896 -2.670196 -1.368599 37 1 0 -0.411543 -3.482362 -0.617971 38 1 0 -1.052911 1.244390 -1.304909 39 1 0 -2.795139 0.093791 -2.518957 40 1 0 -5.987146 -1.453124 0.933702 41 1 0 -5.192940 -0.280724 -3.124784 42 1 0 -3.571023 2.236996 2.289427 43 1 0 3.090421 -1.358136 3.196435 44 1 0 -2.686055 4.514663 -1.085207 45 1 0 5.085284 -0.831002 2.309792 46 1 0 3.116371 -0.210751 -1.458025 47 1 0 7.222227 -0.143377 1.318808 48 1 0 5.273968 0.482001 -2.468381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439973 0.000000 3 F 8.748261 4.675236 0.000000 4 O 4.602853 4.267728 6.291120 0.000000 5 N 5.067408 3.609292 6.184540 2.930909 0.000000 6 N 2.560052 5.331648 8.707570 3.118490 4.804786 7 N 5.920029 4.737376 6.540288 2.776830 1.349627 8 N 7.151333 4.945736 6.325345 4.771105 2.187400 9 N 9.346618 12.847342 15.774822 9.538949 11.092957 10 C 3.856589 2.895203 5.668699 1.403695 2.473371 11 C 2.832010 3.090542 6.361772 2.391945 3.834864 12 C 3.665607 2.960869 6.380783 2.404730 1.447217 13 C 5.014219 2.369917 4.134945 2.417149 2.907801 14 C 3.915272 4.085181 6.372724 2.820248 5.021161 15 C 1.747963 4.145297 7.830927 3.018013 4.301820 16 C 5.229435 1.351057 3.588450 3.734256 3.465260 17 C 6.253581 3.613900 3.609725 2.744267 3.653965 18 C 2.535971 6.255973 9.965883 4.385881 5.650688 19 C 6.536017 2.332679 2.342922 4.863939 4.504618 20 C 7.399609 4.108514 2.353125 4.132775 4.652300 21 C 5.955038 3.788222 6.048919 4.191874 1.341479 22 C 1.711230 6.008412 10.145098 5.127605 5.863554 23 C 7.495082 3.588713 1.338302 4.990530 4.986956 24 C 3.976946 7.634573 11.123080 5.182383 6.607723 25 C 7.064854 5.359187 6.582013 4.010697 2.087832 26 C 4.699511 8.713383 12.421746 6.536056 7.701943 27 C 4.973378 8.072804 11.069197 4.921270 6.728545 28 C 6.073831 9.990112 13.525590 7.461370 8.727790 29 C 6.290013 9.434634 12.289320 6.090011 7.878713 30 C 6.762014 10.319209 13.470230 7.273679 8.811197 31 C 8.186325 11.709621 14.729185 8.499734 10.050685 32 H 2.769541 2.332437 6.069098 3.303691 4.097125 33 H 3.271614 3.893339 7.436564 2.587809 2.071484 34 H 3.401805 2.309201 6.350640 3.352973 2.058574 35 H 4.376965 4.944702 6.928900 2.533443 5.190177 36 H 4.785924 3.894558 5.435601 3.105243 5.164473 37 H 3.824459 4.590670 7.055122 3.849847 5.933117 38 H 5.196853 4.599566 6.387471 0.976351 2.437931 39 H 6.459573 4.490567 4.496148 2.320946 3.849375 40 H 6.940183 2.570295 2.607491 5.836914 5.207295 41 H 8.355036 5.192485 2.595949 4.753821 5.448673 42 H 5.864081 3.403039 6.060723 4.864323 2.131075 43 H 2.446700 6.820735 11.106339 6.172473 6.689630 44 H 7.997896 6.362753 7.079592 4.605999 3.129073 45 H 4.428849 8.676815 12.654295 7.020752 7.916137 46 H 4.903780 7.463046 10.151588 4.014793 6.109700 47 H 6.773197 10.841976 14.515846 8.493244 9.614849 48 H 7.114624 9.920073 12.413744 6.258626 8.211418 6 7 8 9 10 6 N 0.000000 7 N 5.081552 0.000000 8 N 6.957263 2.252651 0.000000 9 N 7.608236 10.691126 12.707480 0.000000 10 C 3.225844 2.973874 4.478946 10.377858 0.000000 11 C 2.493545 4.451137 5.922953 10.044279 1.561080 12 C 3.579109 2.424063 3.603840 10.432214 1.546173 13 C 4.665442 3.421422 4.370937 11.817675 1.533851 14 C 3.020590 5.382898 7.000329 10.089011 2.551054 15 C 1.297848 4.883068 6.487514 8.867113 2.554226 16 C 5.517081 4.306067 4.642490 12.919519 2.575554 17 C 5.490656 3.707149 4.685108 12.206661 2.546986 18 C 1.376522 5.975983 7.755399 6.861500 4.433295 19 C 6.846084 5.228468 5.183835 14.213958 3.864879 20 C 6.825295 4.733989 5.219721 13.558398 3.842016 21 C 6.053773 2.197667 1.322826 12.297203 3.585560 22 C 2.313620 6.456735 7.943066 7.769686 4.807656 23 C 7.387913 5.382662 5.432250 14.482026 4.330397 24 C 2.453455 6.693414 8.608598 5.391716 5.543541 25 C 6.392662 1.322847 1.352568 11.740667 4.114770 26 C 3.743267 7.835580 9.640874 4.830559 6.819373 27 C 2.828575 6.546412 8.640275 4.831045 5.619875 28 C 4.877177 8.701770 10.576226 3.509303 7.921023 29 C 4.213352 7.556633 9.669216 3.509323 6.910793 30 C 5.069762 8.581107 10.593644 2.590910 7.965490 31 C 6.464139 9.715756 11.735453 1.162591 9.283660 32 H 3.328043 4.961812 6.072978 10.934262 2.142463 33 H 2.962867 2.722226 4.166440 9.457993 2.158566 34 H 4.058693 3.300226 3.917076 11.112998 2.194153 35 H 2.786562 5.292511 7.152698 9.301748 2.828674 36 H 4.057450 5.506829 6.945103 11.051698 2.764437 37 H 3.257147 6.386781 7.960344 10.132926 3.500029 38 H 3.777685 1.924678 4.044358 9.710510 1.932453 39 H 5.261317 3.554599 4.925417 11.501981 2.706785 40 H 7.579197 6.063379 5.738961 15.055064 4.727979 41 H 7.567128 5.311775 5.806920 13.966454 4.712405 42 H 6.407424 3.226691 2.152300 12.911297 3.991130 43 H 3.357406 7.316151 8.690106 7.740235 5.827868 44 H 7.094418 2.102406 2.149623 11.898204 4.950279 45 H 4.106679 8.214341 9.858601 5.632416 7.100328 46 H 2.446062 5.846992 8.015612 5.650994 4.852978 47 H 5.844325 9.630303 11.427350 3.491467 8.894202 48 H 4.842886 7.727254 9.899555 3.491633 7.247624 11 12 13 14 15 11 C 0.000000 12 C 2.544456 0.000000 13 C 2.524016 2.528271 0.000000 14 C 1.529797 3.902456 3.066957 0.000000 15 C 1.504668 2.906239 3.871103 2.485406 0.000000 16 C 3.156009 3.100521 1.394977 3.814998 4.487749 17 C 3.569322 3.638065 1.396527 3.626572 4.915035 18 C 3.672364 4.445360 5.903663 4.275960 2.219002 19 C 4.435258 4.402592 2.450164 4.832763 5.824831 20 C 4.742600 4.803211 2.441097 4.678937 6.167404 21 C 4.889292 2.531043 3.591872 6.101421 5.431770 22 C 3.911792 4.575669 6.189626 4.755129 2.436970 23 C 5.069046 5.086435 2.796653 5.173241 6.525985 24 C 4.938049 5.569279 7.040022 5.327768 3.582800 25 C 5.633051 3.473419 4.213488 6.559716 6.141631 26 C 6.168465 6.681803 8.326192 6.615233 4.728515 27 C 5.217230 5.851296 7.064047 5.356027 4.120293 28 C 7.359462 7.815969 9.431069 7.686956 5.975518 29 C 6.579280 7.116395 8.332864 6.629221 5.505156 30 C 7.540783 8.010946 9.439107 7.697577 6.304959 31 C 8.914879 9.334583 10.738416 9.002497 7.715132 32 H 1.094410 2.811711 2.632266 2.151280 2.107966 33 H 2.798794 1.093030 3.463735 4.148433 2.579531 34 H 2.761877 1.089813 2.832891 4.230637 3.122230 35 H 2.163914 4.183767 3.539105 1.090981 2.739775 36 H 2.170950 4.235479 2.691661 1.092914 3.440594 37 H 2.163366 4.700238 4.007685 1.092979 2.719417 38 H 3.220950 2.406927 2.732432 3.784154 3.743547 39 H 3.759029 3.869393 2.129338 3.642056 4.940486 40 H 5.145696 5.087345 3.426351 5.608454 6.465784 41 H 5.627453 5.711360 3.426755 5.387588 7.025676 42 H 5.075798 2.871200 3.892431 6.372044 5.616794 43 H 4.946237 5.455029 7.192598 5.795004 3.497026 44 H 6.481500 4.456303 5.014327 7.276752 6.977730 45 H 6.355405 6.834402 8.586298 6.932933 4.858530 46 H 4.562589 5.278355 6.227772 4.578683 3.711651 47 H 8.299830 8.705499 10.410718 8.668978 6.872729 48 H 7.042688 7.566490 8.589438 6.949549 6.136539 16 17 18 19 20 16 C 0.000000 17 C 2.370961 0.000000 18 C 6.639985 6.811302 0.000000 19 C 1.384325 2.782535 7.997994 0.000000 20 C 2.757761 1.390936 8.145913 2.424490 0.000000 21 C 3.724642 4.269419 6.828693 4.480021 4.949112 22 C 6.658699 7.290365 1.372777 8.010988 8.556750 23 C 2.367806 2.385603 8.643715 1.386845 1.385838 24 C 7.914348 7.790709 1.470008 9.263820 9.158665 25 C 4.876406 4.318422 7.245049 5.544044 5.046199 26 C 9.119019 9.141581 2.509698 10.484469 10.507744 27 C 8.122618 7.579580 2.481399 9.419953 8.947723 28 C 10.315607 10.136321 3.778346 11.672818 11.514693 29 C 9.442558 8.746911 3.760353 10.722741 10.104418 30 C 10.466117 9.964839 4.270620 11.786527 11.337083 31 C 11.811527 11.182328 5.698922 13.117168 12.544399 32 H 2.736651 3.854400 4.307069 3.966497 4.820518 33 H 4.137366 4.487708 3.623042 5.468232 5.743800 34 H 2.895624 4.127781 4.781214 4.172542 5.122477 35 H 4.550057 3.839497 4.084983 5.567675 4.988126 36 H 3.349179 2.998131 5.342061 4.129169 3.837514 37 H 4.527897 4.627449 4.298654 5.487436 5.569308 38 H 4.019445 2.902501 4.918848 5.074586 4.222207 39 H 3.350960 1.084168 6.600278 3.866633 2.149161 40 H 2.152547 3.865963 8.651112 1.083477 3.410535 41 H 3.841886 2.165717 8.914348 3.400049 1.084218 42 H 3.642741 4.754617 7.107224 4.323626 5.311067 43 H 7.579061 8.330869 2.218961 8.920806 9.584173 44 H 5.766006 4.871444 7.947010 6.329717 5.505337 45 H 9.235201 9.527446 2.742829 10.604999 10.869359 46 H 7.367244 6.628110 2.668063 8.617622 7.982258 47 H 11.243029 11.162680 4.654349 12.609938 12.540621 48 H 9.788118 8.835557 4.628524 11.012184 10.158073 21 22 23 24 25 21 C 0.000000 22 C 6.879328 0.000000 23 C 5.019324 8.847746 0.000000 24 C 7.826127 2.537457 9.796544 0.000000 25 C 2.089363 7.656954 5.594809 7.940639 0.000000 26 C 8.847455 3.023747 11.092954 1.402789 9.031028 27 C 8.018254 3.775684 9.760188 1.402680 7.784529 28 C 9.891750 4.406929 12.197050 2.424012 9.861348 29 C 9.154865 4.956559 10.993304 2.424770 8.729191 30 C 10.035904 5.215246 12.157073 2.800807 9.727997 31 C 11.265064 6.619863 13.426969 4.229125 10.807289 32 H 4.921746 4.212632 4.839764 5.687079 6.021190 33 H 3.209595 3.819277 6.127938 4.650424 3.867731 34 H 2.645931 4.597981 5.113689 6.046697 4.134398 35 H 6.386224 4.860034 5.724285 4.886751 6.514491 36 H 6.115987 5.779802 4.310101 6.390499 6.558704 37 H 6.983431 4.637340 5.925921 5.357201 7.579002 38 H 3.670424 5.653431 5.124087 5.610286 3.136889 39 H 4.658716 7.270072 3.373283 7.410135 4.261680 40 H 4.991781 8.513702 2.161928 9.980866 6.292254 41 H 5.735623 9.428961 2.144121 9.830429 5.513356 42 H 1.081243 6.952795 5.101691 8.220940 3.149252 43 H 7.621021 1.080596 9.820830 2.946433 8.465605 44 H 3.135018 8.473635 6.187430 8.501057 1.081449 45 H 8.976139 2.724655 11.332724 2.164265 9.385069 46 H 7.435497 4.040274 8.859474 2.146207 7.103012 47 H 10.731306 5.066868 13.184972 3.407520 10.758405 48 H 9.500322 5.899348 11.150230 3.408606 8.854341 26 27 28 29 30 26 C 0.000000 27 C 2.414597 0.000000 28 C 1.384276 2.788456 0.000000 29 C 2.789082 1.385070 2.426871 0.000000 30 C 2.411027 2.410368 1.402487 1.401184 0.000000 31 C 3.716216 3.716739 2.451496 2.451737 1.428319 32 H 6.808127 6.137906 8.075120 7.516577 8.389729 33 H 5.704201 4.991973 6.812489 6.226333 7.042598 34 H 7.053417 6.530056 8.278153 7.835768 8.629082 35 H 6.235333 4.659239 7.172829 5.847911 7.011205 36 H 7.694908 6.343162 8.750820 7.583779 8.706739 37 H 6.535143 5.524539 7.627454 6.777553 7.737388 38 H 6.915629 5.291655 7.774423 6.366269 7.539219 39 H 8.790327 7.020324 9.677123 8.095222 9.372221 40 H 11.143133 10.244766 12.380346 11.575037 12.583424 41 H 11.205414 9.487954 12.139100 10.566604 11.852902 42 H 9.176690 8.570430 10.301513 9.763673 10.573879 43 H 2.914142 4.321727 4.250294 5.320646 5.295431 44 H 9.588785 8.196813 10.306797 9.020365 10.049576 45 H 1.084948 3.404261 2.130511 3.873959 3.388016 46 H 3.392674 1.084008 3.872376 2.147399 3.397118 47 H 2.146692 3.873226 1.084780 3.409246 2.158768 48 H 3.874030 2.148007 3.409451 1.084959 2.157473 31 32 33 34 35 31 C 0.000000 32 H 9.789579 0.000000 33 H 8.361241 3.256006 0.000000 34 H 9.991752 2.598751 1.779792 0.000000 35 H 8.252252 3.058918 4.257821 4.739808 0.000000 36 H 9.984682 2.500061 4.713603 4.523598 1.776530 37 H 9.044877 2.475848 4.856356 4.870846 1.774569 38 H 8.708108 4.031972 2.586962 3.459093 3.487350 39 H 10.521053 4.313070 4.521905 4.584375 3.535238 40 H 13.940787 4.492344 6.147014 4.653131 6.438640 41 H 12.997018 5.800575 6.597203 6.123101 5.550132 42 H 11.849479 4.877308 3.597879 2.546007 6.814793 43 H 6.629310 5.145771 4.661041 5.381079 5.915819 44 H 11.032004 6.954434 4.759971 5.186498 7.111861 45 H 4.580021 6.840990 5.871888 7.044552 6.712554 46 H 4.596164 5.568370 4.543552 6.050254 3.778601 47 H 2.673663 8.954042 7.682124 9.102758 8.200146 48 H 2.674223 8.045464 6.741932 8.379212 6.053677 36 37 38 39 40 36 H 0.000000 37 H 1.772642 0.000000 38 H 3.985167 4.819276 0.000000 39 H 3.155858 4.699377 2.415192 0.000000 40 H 4.933563 6.132931 6.052655 4.950021 0.000000 41 H 4.508534 6.276651 4.772605 2.501347 4.298441 42 H 6.372535 7.151666 4.499489 5.321267 4.614393 43 H 6.815196 5.596944 6.648491 8.331484 9.355811 44 H 7.245213 8.327312 3.661982 4.648833 7.112501 45 H 8.017330 6.768797 7.419619 9.288333 11.174943 46 H 5.495185 4.884189 4.418574 6.013674 9.494097 47 H 9.744308 8.554202 8.791342 10.729973 13.279732 48 H 7.819398 7.173927 6.477986 8.078599 11.921895 41 42 43 44 45 41 H 0.000000 42 H 6.187343 0.000000 43 H 10.475337 7.623809 0.000000 44 H 5.782740 4.166424 9.283852 0.000000 45 H 11.639557 9.183935 2.245771 10.024762 0.000000 46 H 8.475118 8.047118 4.793868 7.492442 4.296251 47 H 13.187143 11.095157 4.698185 11.209401 2.453855 48 H 10.515169 10.195618 6.343826 9.029812 4.958882 46 47 48 46 H 0.000000 47 H 4.957156 0.000000 48 H 2.481119 4.304604 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757537 0.0624825 0.0596815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.9589980740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.001007 0.003788 -0.001174 Rot= 0.999995 0.003170 0.000260 -0.000644 Ang= 0.37 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= 41559852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1445 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3380 3165. Error on total polarization charges = 0.01058 SCF Done: E(RPBE1PBE) = -1793.75105620 A.U. after 10 cycles NFock= 10 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 0.000255893 0.000026293 -0.000329704 2 9 -0.000088472 0.000087978 -0.000451413 3 9 -0.000663185 -0.000101679 -0.000183882 4 8 0.000317023 -0.000093799 -0.000339566 5 7 -0.000546695 0.000175661 -0.000052000 6 7 0.000445963 0.000193557 -0.000433955 7 7 -0.000097945 0.000111764 0.000154746 8 7 -0.000356875 0.000656148 -0.000227484 9 7 0.000183114 0.000059181 -0.000035784 10 6 -0.000303198 -0.000463489 0.000558832 11 6 -0.000102996 0.000400295 -0.000114938 12 6 0.000190383 -0.000437634 -0.000070426 13 6 0.000101140 0.000168798 -0.000215354 14 6 -0.000016715 0.000219732 0.000198926 15 6 -0.000252731 -0.000005944 0.000590831 16 6 0.000319235 -0.000108144 0.000644624 17 6 0.000322444 0.000039913 0.000347487 18 6 0.000071265 -0.000034384 -0.000135706 19 6 -0.000440633 -0.000024717 -0.000265646 20 6 -0.000355794 -0.000006391 -0.000196767 21 6 0.000762523 -0.000607763 0.000066565 22 6 -0.000259471 -0.000019049 0.000049754 23 6 0.001029448 0.000130279 0.000417833 24 6 -0.000334516 -0.000051705 -0.000142036 25 6 0.000053351 -0.000101486 -0.000082679 26 6 -0.000141319 0.000014872 0.000082088 27 6 -0.000017140 -0.000191760 0.000505261 28 6 0.000203018 0.000049269 -0.000084666 29 6 0.000161982 0.000133644 -0.000368028 30 6 -0.000016505 -0.000046434 0.000225537 31 6 -0.000248144 -0.000052185 -0.000032823 32 1 0.000054488 -0.000093149 -0.000093226 33 1 -0.000038666 0.000038349 0.000174750 34 1 -0.000017949 -0.000034443 0.000059602 35 1 -0.000013719 -0.000103705 -0.000124639 36 1 -0.000027037 -0.000018447 -0.000033256 37 1 0.000025161 -0.000008826 -0.000009442 38 1 -0.000100079 0.000065941 0.000017600 39 1 -0.000137336 -0.000020187 -0.000152107 40 1 0.000073577 -0.000001498 0.000041289 41 1 0.000106562 0.000019078 0.000007221 42 1 0.000012873 0.000025492 -0.000021286 43 1 -0.000092188 0.000000961 0.000113581 44 1 -0.000024467 0.000018003 0.000006474 45 1 0.000149764 0.000004639 -0.000046058 46 1 0.000006572 0.000041487 -0.000117192 47 1 -0.000086151 -0.000037606 0.000042372 48 1 -0.000065852 -0.000016913 0.000054694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029448 RMS 0.000246261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695269 RMS 0.000121930 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 DE= -3.19D-05 DEPred=-6.90D-05 R= 4.62D-01 Trust test= 4.62D-01 RLast= 3.67D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00150 0.00239 0.00371 0.00509 Eigenvalues --- 0.00677 0.00971 0.01108 0.01354 0.01504 Eigenvalues --- 0.01794 0.01889 0.01922 0.02040 0.02072 Eigenvalues --- 0.02131 0.02137 0.02168 0.02173 0.02181 Eigenvalues --- 0.02185 0.02206 0.02210 0.02216 0.02225 Eigenvalues --- 0.02240 0.02268 0.02275 0.02285 0.02325 Eigenvalues --- 0.02471 0.02513 0.02887 0.03496 0.03869 Eigenvalues --- 0.04616 0.04784 0.04957 0.05437 0.05553 Eigenvalues --- 0.05688 0.05798 0.05845 0.06483 0.06616 Eigenvalues --- 0.07049 0.07667 0.08700 0.09133 0.10611 Eigenvalues --- 0.12675 0.15133 0.15369 0.15916 0.15995 Eigenvalues --- 0.16002 0.16005 0.16006 0.16014 0.16022 Eigenvalues --- 0.16031 0.16074 0.16283 0.16574 0.17004 Eigenvalues --- 0.18041 0.18349 0.19545 0.20683 0.21865 Eigenvalues --- 0.22408 0.22872 0.23228 0.23494 0.23868 Eigenvalues --- 0.24127 0.24468 0.24709 0.24980 0.25028 Eigenvalues --- 0.25134 0.25455 0.25916 0.26337 0.26631 Eigenvalues --- 0.26764 0.27871 0.28601 0.29511 0.30896 Eigenvalues --- 0.31922 0.32970 0.33890 0.34434 0.34472 Eigenvalues --- 0.34511 0.34702 0.34772 0.34919 0.35200 Eigenvalues --- 0.35383 0.35406 0.35437 0.35494 0.35508 Eigenvalues --- 0.35581 0.35692 0.35868 0.36197 0.36343 Eigenvalues --- 0.37283 0.41027 0.41743 0.42256 0.42570 Eigenvalues --- 0.42865 0.43789 0.44387 0.45303 0.46044 Eigenvalues --- 0.46574 0.46997 0.47466 0.47634 0.47922 Eigenvalues --- 0.48408 0.48609 0.49070 0.51728 0.52580 Eigenvalues --- 0.53145 0.55616 0.56048 0.59049 0.62447 Eigenvalues --- 0.64743 0.69158 1.26296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 RFO step: Lambda=-3.17133243D-05. EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24072 0.32672 0.43256 Iteration 1 RMS(Cart)= 0.03751317 RMS(Int)= 0.00060747 Iteration 2 RMS(Cart)= 0.00103114 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30317 -0.00031 -0.00142 0.00000 -0.00142 3.30175 R2 3.23376 -0.00037 -0.00128 0.00000 -0.00128 3.23248 R3 2.55313 -0.00047 -0.00121 0.00000 -0.00121 2.55192 R4 2.52902 0.00070 0.00144 0.00000 0.00144 2.53046 R5 2.65260 0.00035 0.00132 0.00000 0.00132 2.65392 R6 1.84504 0.00008 0.00037 0.00000 0.00037 1.84541 R7 2.55043 0.00001 0.00010 0.00000 0.00010 2.55053 R8 2.73484 0.00037 0.00120 0.00000 0.00120 2.73605 R9 2.53503 -0.00042 -0.00097 0.00000 -0.00097 2.53405 R10 2.45258 0.00045 0.00111 0.00000 0.00111 2.45369 R11 2.60125 -0.00003 0.00052 0.00000 0.00052 2.60177 R12 2.49982 -0.00001 -0.00018 0.00000 -0.00018 2.49963 R13 2.49978 0.00067 0.00133 0.00000 0.00133 2.50111 R14 2.55598 -0.00001 0.00026 0.00000 0.00026 2.55625 R15 2.19698 0.00019 0.00026 0.00000 0.00026 2.19724 R16 2.95001 -0.00050 -0.00099 0.00000 -0.00099 2.94903 R17 2.92184 -0.00012 -0.00019 0.00000 -0.00019 2.92165 R18 2.89856 -0.00028 0.00009 0.00000 0.00009 2.89865 R19 2.89090 -0.00009 0.00002 0.00000 0.00002 2.89091 R20 2.84341 -0.00004 0.00026 0.00000 0.00026 2.84367 R21 2.06813 -0.00006 -0.00046 0.00000 -0.00046 2.06767 R22 2.06553 -0.00001 -0.00002 0.00000 -0.00002 2.06551 R23 2.05945 0.00007 -0.00001 0.00000 -0.00001 2.05944 R24 2.63612 0.00004 0.00055 0.00000 0.00055 2.63667 R25 2.63905 -0.00013 -0.00010 0.00000 -0.00010 2.63896 R26 2.06166 0.00004 0.00010 0.00000 0.00010 2.06176 R27 2.06531 0.00004 -0.00003 0.00000 -0.00003 2.06528 R28 2.06543 0.00002 -0.00004 0.00000 -0.00004 2.06539 R29 2.61600 0.00018 0.00021 0.00000 0.00021 2.61621 R30 2.62849 0.00010 0.00036 0.00000 0.00036 2.62884 R31 2.04878 0.00001 -0.00005 0.00000 -0.00005 2.04873 R32 2.59417 0.00013 0.00013 0.00000 0.00013 2.59430 R33 2.77791 -0.00024 -0.00023 0.00000 -0.00023 2.77769 R34 2.62076 -0.00018 -0.00021 0.00000 -0.00021 2.62054 R35 2.04748 -0.00002 0.00004 0.00000 0.00004 2.04752 R36 2.61886 -0.00004 -0.00023 0.00000 -0.00023 2.61862 R37 2.04887 -0.00004 -0.00002 0.00000 -0.00002 2.04886 R38 2.04325 -0.00004 -0.00011 0.00000 -0.00011 2.04314 R39 2.04203 0.00003 0.00007 0.00000 0.00007 2.04210 R40 2.65089 0.00010 0.00046 0.00000 0.00046 2.65135 R41 2.65068 -0.00021 0.00022 0.00000 0.00023 2.65091 R42 2.04364 0.00001 0.00005 0.00000 0.00005 2.04369 R43 2.61590 0.00007 0.00001 0.00000 0.00001 2.61591 R44 2.05025 -0.00005 -0.00014 0.00000 -0.00014 2.05011 R45 2.61740 0.00014 0.00006 0.00000 0.00006 2.61746 R46 2.04848 0.00006 -0.00024 0.00000 -0.00024 2.04824 R47 2.65032 -0.00004 0.00032 0.00000 0.00032 2.65064 R48 2.04994 -0.00005 -0.00009 0.00000 -0.00009 2.04985 R49 2.64785 0.00003 0.00021 0.00000 0.00021 2.64806 R50 2.05027 -0.00006 -0.00010 0.00000 -0.00010 2.05017 R51 2.69913 -0.00003 -0.00048 0.00000 -0.00048 2.69865 A1 1.56330 0.00008 0.00058 0.00000 0.00058 1.56388 A2 1.87108 -0.00012 -0.00158 0.00000 -0.00158 1.86950 A3 2.09645 0.00009 0.00105 0.00000 0.00105 2.09750 A4 1.91113 -0.00008 0.00021 0.00000 0.00021 1.91134 A5 2.27444 -0.00001 -0.00091 0.00000 -0.00091 2.27353 A6 1.95666 -0.00029 -0.00093 0.00000 -0.00093 1.95573 A7 1.79321 0.00019 0.00025 0.00000 0.00024 1.79345 A8 1.79229 -0.00024 -0.00025 0.00000 -0.00025 1.79204 A9 1.87532 -0.00013 -0.00096 0.00000 -0.00096 1.87436 A10 1.90448 0.00010 0.00044 0.00000 0.00044 1.90493 A11 1.93145 0.00000 0.00031 0.00000 0.00031 1.93175 A12 1.91888 0.00003 -0.00010 0.00000 -0.00010 1.91878 A13 1.90724 0.00013 0.00130 0.00000 0.00130 1.90854 A14 1.92582 -0.00014 -0.00098 0.00000 -0.00098 1.92484 A15 1.94157 -0.00001 0.00086 0.00000 0.00086 1.94243 A16 1.96933 -0.00004 0.00074 0.00000 0.00074 1.97007 A17 1.85420 0.00006 0.00008 0.00000 0.00008 1.85428 A18 1.91949 0.00009 0.00071 0.00000 0.00071 1.92020 A19 1.90236 -0.00008 -0.00162 0.00000 -0.00162 1.90074 A20 1.87349 -0.00002 -0.00098 0.00000 -0.00098 1.87251 A21 1.94419 -0.00015 0.00029 0.00000 0.00029 1.94448 A22 1.89303 0.00001 0.00011 0.00000 0.00011 1.89313 A23 1.87858 0.00005 -0.00112 0.00000 -0.00112 1.87746 A24 1.89416 0.00012 0.00185 0.00000 0.00185 1.89601 A25 1.94630 0.00005 -0.00041 0.00000 -0.00041 1.94590 A26 1.90668 -0.00007 -0.00075 0.00000 -0.00075 1.90593 A27 2.14790 -0.00020 -0.00087 0.00000 -0.00087 2.14703 A28 2.10578 0.00012 0.00074 0.00000 0.00074 2.10651 A29 2.02950 0.00008 0.00014 0.00000 0.00014 2.02964 A30 1.92317 0.00023 0.00212 0.00000 0.00212 1.92529 A31 1.93090 -0.00001 -0.00030 0.00000 -0.00030 1.93060 A32 1.92035 -0.00003 -0.00045 0.00000 -0.00045 1.91990 A33 1.90018 -0.00010 -0.00059 0.00000 -0.00059 1.89960 A34 1.89701 -0.00009 -0.00039 0.00000 -0.00039 1.89662 A35 1.89153 -0.00001 -0.00045 0.00000 -0.00045 1.89109 A36 1.98212 0.00010 0.00021 0.00000 0.00021 1.98234 A37 2.11000 -0.00023 -0.00121 0.00000 -0.00121 2.10880 A38 2.19080 0.00013 0.00095 0.00000 0.00095 2.19175 A39 2.08234 -0.00003 0.00017 0.00000 0.00017 2.08250 A40 2.04248 0.00010 0.00008 0.00000 0.00008 2.04256 A41 2.15837 -0.00007 -0.00025 0.00000 -0.00025 2.15812 A42 2.13394 -0.00002 0.00014 0.00000 0.00014 2.13408 A43 2.05454 0.00022 0.00164 0.00000 0.00164 2.05617 A44 2.09469 -0.00020 -0.00178 0.00000 -0.00178 2.09290 A45 2.00022 0.00008 0.00026 0.00000 0.00026 2.00048 A46 2.07742 -0.00011 0.00131 0.00000 0.00131 2.07873 A47 2.20555 0.00003 -0.00158 0.00000 -0.00158 2.20397 A48 2.04895 -0.00007 -0.00029 0.00000 -0.00029 2.04867 A49 2.11114 -0.00005 -0.00034 0.00000 -0.00034 2.11081 A50 2.12309 0.00012 0.00062 0.00000 0.00062 2.12371 A51 2.06712 -0.00008 -0.00058 0.00000 -0.00058 2.06654 A52 2.12219 -0.00006 -0.00047 0.00000 -0.00047 2.12173 A53 2.09387 0.00014 0.00105 0.00000 0.00105 2.09491 A54 1.92629 0.00015 -0.00005 0.00000 -0.00005 1.92624 A55 2.14383 -0.00006 0.00006 0.00000 0.00007 2.14389 A56 2.21302 -0.00009 -0.00001 0.00000 -0.00001 2.21302 A57 1.92245 0.00003 -0.00014 0.00000 -0.00013 1.92232 A58 2.10731 -0.00016 -0.00098 0.00000 -0.00097 2.10634 A59 2.25343 0.00012 0.00106 0.00000 0.00107 2.25450 A60 2.06934 -0.00005 -0.00035 0.00000 -0.00035 2.06899 A61 2.08537 -0.00011 -0.00049 0.00000 -0.00049 2.08488 A62 2.12848 0.00016 0.00084 0.00000 0.00084 2.12932 A63 2.12483 0.00012 -0.00095 0.00000 -0.00095 2.12388 A64 2.08517 -0.00005 0.00137 0.00000 0.00137 2.08654 A65 2.07319 -0.00007 -0.00042 0.00000 -0.00042 2.07276 A66 2.00181 -0.00002 -0.00014 0.00000 -0.00014 2.00167 A67 2.12291 0.00004 -0.00011 0.00000 -0.00011 2.12280 A68 2.15845 -0.00002 0.00025 0.00000 0.00025 2.15870 A69 2.10931 0.00002 0.00012 0.00000 0.00012 2.10943 A70 2.10092 0.00014 0.00098 0.00000 0.00099 2.10190 A71 2.07295 -0.00016 -0.00111 0.00000 -0.00111 2.07185 A72 2.10955 0.00014 0.00074 0.00000 0.00074 2.11029 A73 2.07292 0.00004 0.00101 0.00000 0.00101 2.07393 A74 2.10071 -0.00018 -0.00175 0.00000 -0.00175 2.09896 A75 2.09096 -0.00001 -0.00021 0.00000 -0.00021 2.09075 A76 2.09966 -0.00009 -0.00087 0.00000 -0.00087 2.09879 A77 2.09256 0.00010 0.00108 0.00000 0.00108 2.09365 A78 2.09065 -0.00011 -0.00078 0.00000 -0.00077 2.08988 A79 2.10041 -0.00001 -0.00044 0.00000 -0.00044 2.09998 A80 2.09212 0.00012 0.00121 0.00000 0.00121 2.09333 A81 2.09271 0.00003 0.00054 0.00000 0.00054 2.09326 A82 2.09427 0.00006 0.00001 0.00000 0.00001 2.09428 A83 2.09620 -0.00009 -0.00056 0.00000 -0.00056 2.09565 A84 3.14247 -0.00010 0.00034 0.00000 0.00034 3.14281 A85 3.14183 -0.00002 0.00035 0.00000 0.00035 3.14218 D1 0.00579 0.00004 0.00188 0.00000 0.00188 0.00767 D2 3.12417 0.00001 0.00001 0.00000 0.00001 3.12418 D3 -0.00255 -0.00006 -0.00159 0.00000 -0.00159 -0.00413 D4 3.14011 -0.00003 0.00505 0.00000 0.00506 -3.13802 D5 -2.80141 -0.00001 -0.00774 0.00000 -0.00774 -2.80915 D6 -0.72153 0.00001 -0.00817 0.00000 -0.00817 -0.72970 D7 1.40074 -0.00010 -0.00890 0.00000 -0.00890 1.39184 D8 3.09722 -0.00002 0.00640 0.00000 0.00640 3.10361 D9 0.00246 -0.00006 -0.00144 0.00000 -0.00144 0.00103 D10 -0.99892 0.00002 0.01022 0.00000 0.01022 -0.98869 D11 1.08465 0.00008 0.01274 0.00000 0.01274 1.09739 D12 -3.13759 0.00002 0.01129 0.00000 0.01129 -3.12630 D13 2.08475 0.00007 0.01995 0.00000 0.01995 2.10471 D14 -2.11486 0.00013 0.02247 0.00000 0.02247 -2.09239 D15 -0.05392 0.00007 0.02102 0.00000 0.02102 -0.03289 D16 -0.00788 0.00005 0.00157 0.00000 0.00157 -0.00631 D17 -3.14022 0.00003 0.00092 0.00000 0.00092 -3.13930 D18 -3.09633 0.00001 -0.00737 0.00000 -0.00738 -3.10371 D19 0.05451 -0.00002 -0.00803 0.00000 -0.00803 0.04648 D20 -0.00730 -0.00002 -0.00160 0.00000 -0.00160 -0.00890 D21 -3.12442 0.00003 0.00041 0.00000 0.00041 -3.12401 D22 0.00536 -0.00003 0.00034 0.00000 0.00034 0.00570 D23 -3.13596 -0.00001 -0.00308 0.00000 -0.00307 -3.13903 D24 0.00372 0.00005 0.00088 0.00000 0.00088 0.00460 D25 3.14038 0.00002 0.00126 0.00000 0.00126 -3.14154 D26 0.00941 -0.00002 -0.00095 0.00000 -0.00096 0.00845 D27 3.14129 0.00000 -0.00027 0.00000 -0.00027 3.14102 D28 -0.00827 -0.00002 0.00002 0.00000 0.00002 -0.00825 D29 3.13836 0.00001 -0.00037 0.00000 -0.00037 3.13800 D30 -0.92275 -0.00002 -0.00244 0.00000 -0.00244 -0.92519 D31 1.24418 0.00006 -0.00028 0.00000 -0.00028 1.24390 D32 -2.99076 0.00004 -0.00101 0.00000 -0.00101 -2.99177 D33 -2.99338 -0.00008 -0.00236 0.00000 -0.00236 -2.99574 D34 -0.82645 -0.00001 -0.00019 0.00000 -0.00019 -0.82664 D35 1.22179 -0.00002 -0.00092 0.00000 -0.00092 1.22087 D36 1.17372 -0.00001 -0.00191 0.00000 -0.00191 1.17181 D37 -2.94254 0.00007 0.00026 0.00000 0.00026 -2.94228 D38 -0.89429 0.00005 -0.00047 0.00000 -0.00047 -0.89477 D39 1.16686 0.00001 0.00202 0.00000 0.00202 1.16889 D40 -0.91603 0.00002 0.00054 0.00000 0.00054 -0.91549 D41 -3.01710 0.00001 0.00052 0.00000 0.00052 -3.01658 D42 -3.06372 -0.00006 0.00106 0.00000 0.00106 -3.06266 D43 1.13657 -0.00005 -0.00043 0.00000 -0.00043 1.13615 D44 -0.96450 -0.00007 -0.00044 0.00000 -0.00044 -0.96495 D45 -0.95881 0.00003 0.00198 0.00000 0.00198 -0.95683 D46 -3.04170 0.00004 0.00049 0.00000 0.00049 -3.04121 D47 1.14041 0.00003 0.00048 0.00000 0.00048 1.14089 D48 -3.09330 -0.00004 0.00013 0.00000 0.00013 -3.09317 D49 0.05306 -0.00005 -0.00159 0.00000 -0.00159 0.05147 D50 1.12822 0.00003 0.00033 0.00000 0.00033 1.12855 D51 -2.00861 0.00002 -0.00139 0.00000 -0.00139 -2.01000 D52 -0.98365 -0.00000 0.00024 0.00000 0.00024 -0.98341 D53 2.16271 -0.00002 -0.00148 0.00000 -0.00148 2.16123 D54 1.12875 -0.00001 0.00108 0.00000 0.00108 1.12983 D55 -0.97341 -0.00003 0.00061 0.00000 0.00061 -0.97279 D56 -3.06297 0.00001 0.00165 0.00000 0.00165 -3.06132 D57 -1.06612 -0.00002 -0.00104 0.00000 -0.00104 -1.06717 D58 3.11490 -0.00004 -0.00150 0.00000 -0.00150 3.11340 D59 1.02534 -0.00000 -0.00047 0.00000 -0.00047 1.02487 D60 -3.11561 0.00001 0.00069 0.00000 0.00069 -3.11492 D61 1.06542 -0.00001 0.00023 0.00000 0.00023 1.06564 D62 -1.02415 0.00002 0.00126 0.00000 0.00126 -1.02288 D63 1.92711 0.00001 -0.00584 0.00000 -0.00584 1.92127 D64 -1.24062 -0.00003 -0.00797 0.00000 -0.00797 -1.24859 D65 -2.17707 0.00003 -0.00362 0.00000 -0.00362 -2.18069 D66 0.93839 -0.00001 -0.00575 0.00000 -0.00575 0.93264 D67 -0.10972 -0.00003 -0.00574 0.00000 -0.00574 -0.11546 D68 3.00573 -0.00007 -0.00787 0.00000 -0.00787 2.99787 D69 -0.00035 -0.00001 -0.00124 0.00000 -0.00124 -0.00159 D70 -3.14121 -0.00001 -0.00162 0.00000 -0.00162 3.14036 D71 3.13667 -0.00000 0.00042 0.00000 0.00042 3.13709 D72 -0.00418 -0.00000 0.00004 0.00000 0.00004 -0.00415 D73 3.14038 0.00002 0.00161 0.00000 0.00161 -3.14119 D74 0.00649 0.00002 0.00200 0.00000 0.00200 0.00849 D75 0.00324 0.00000 0.00001 0.00000 0.00001 0.00325 D76 -3.13065 0.00001 0.00039 0.00000 0.00039 -3.13026 D77 -3.13884 -0.00000 -0.00043 0.00000 -0.00043 -3.13927 D78 0.00301 -0.00000 -0.00047 0.00000 -0.00047 0.00254 D79 0.00203 -0.00000 -0.00006 0.00000 -0.00006 0.00198 D80 -3.13930 -0.00000 -0.00009 0.00000 -0.00009 -3.13940 D81 -0.00028 -0.00000 -0.00003 0.00000 -0.00003 -0.00030 D82 -3.14094 0.00000 0.00029 0.00000 0.00029 -3.14065 D83 3.13345 -0.00001 -0.00040 0.00000 -0.00040 3.13304 D84 -0.00722 -0.00000 -0.00009 0.00000 -0.00009 -0.00731 D85 -0.00091 0.00006 0.00107 0.00000 0.00107 0.00016 D86 3.13950 0.00003 -0.00630 0.00000 -0.00630 3.13321 D87 3.14038 0.00004 0.00477 0.00000 0.00477 -3.13803 D88 -0.00239 0.00001 -0.00260 0.00000 -0.00260 -0.00499 D89 -3.09865 -0.00001 -0.05634 0.00000 -0.05634 3.12819 D90 0.04340 -0.00001 -0.05680 0.00000 -0.05680 -0.01340 D91 0.04325 0.00001 -0.06019 0.00000 -0.06019 -0.01694 D92 -3.09788 0.00001 -0.06065 0.00000 -0.06065 3.12466 D93 -3.14150 -0.00000 0.00005 0.00000 0.00005 -3.14145 D94 0.00124 0.00000 0.00003 0.00000 0.00004 0.00128 D95 -0.00016 -0.00000 0.00009 0.00000 0.00009 -0.00007 D96 -3.14061 0.00000 0.00007 0.00000 0.00007 -3.14053 D97 3.14067 0.00000 -0.00001 0.00000 -0.00001 3.14066 D98 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D99 -0.00183 -0.00000 -0.00032 0.00000 -0.00032 -0.00216 D100 3.13860 -0.00001 -0.00031 0.00000 -0.00031 3.13829 D101 -3.14004 0.00000 -0.00348 0.00000 -0.00349 3.13966 D102 0.00379 0.00002 -0.00754 0.00000 -0.00754 -0.00375 D103 0.00110 0.00000 -0.00303 0.00000 -0.00303 -0.00194 D104 -3.13826 0.00002 -0.00709 0.00000 -0.00709 3.13784 D105 3.14079 -0.00001 0.00285 0.00000 0.00285 -3.13955 D106 -0.00001 0.00000 0.00239 0.00000 0.00239 0.00238 D107 -0.00036 -0.00001 0.00241 0.00000 0.00241 0.00205 D108 -3.14115 0.00000 0.00195 0.00000 0.00195 -3.13921 D109 -0.00114 0.00001 0.00159 0.00000 0.00158 0.00044 D110 -3.14122 0.00001 -0.00044 0.00000 -0.00044 3.14152 D111 3.13825 -0.00001 0.00557 0.00000 0.00557 -3.13936 D112 -0.00183 -0.00001 0.00355 0.00000 0.00355 0.00172 D113 -0.00032 0.00001 -0.00034 0.00000 -0.00034 -0.00067 D114 -3.14140 0.00001 -0.00103 0.00000 -0.00103 3.14076 D115 3.14046 -0.00000 0.00013 0.00000 0.00013 3.14059 D116 -0.00062 -0.00000 -0.00056 0.00000 -0.00056 -0.00118 D117 0.00044 -0.00001 0.00053 0.00000 0.00053 0.00097 D118 -3.14080 -0.00001 -0.00044 0.00000 -0.00044 -3.14124 D119 3.14053 -0.00001 0.00255 0.00000 0.00255 -3.14011 D120 -0.00071 -0.00001 0.00157 0.00000 0.00157 0.00086 D121 0.00029 0.00000 -0.00115 0.00000 -0.00115 -0.00086 D122 3.14153 -0.00000 -0.00017 0.00000 -0.00017 3.14135 D123 3.14137 -0.00000 -0.00047 0.00000 -0.00047 3.14090 D124 -0.00058 -0.00000 0.00051 0.00000 0.00051 -0.00007 Item Value Threshold Converged? Maximum Force 0.000695 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.246915 0.000006 NO RMS Displacement 0.037712 0.000004 NO Predicted change in Energy=-5.493098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753921 -1.711415 2.553568 2 9 0 -3.565065 -1.134630 1.726863 3 9 0 -7.000642 -1.086570 -1.443555 4 8 0 -0.866202 0.302909 -1.250241 5 7 0 -2.137787 2.030407 0.750747 6 7 0 1.551263 -1.017382 0.221991 7 7 0 -1.836222 2.745284 -0.353630 8 7 0 -3.524282 3.722247 0.773370 9 7 0 8.667451 0.901968 -1.674020 10 6 0 -1.555264 -0.204363 -0.136603 11 6 0 -0.883859 -1.559003 0.250056 12 6 0 -1.433538 0.797614 1.034536 13 6 0 -3.030962 -0.447477 -0.477270 14 6 0 -0.802765 -2.501864 -0.951919 15 6 0 0.480685 -1.382665 0.859456 16 6 0 -3.963281 -0.896447 0.458668 17 6 0 -3.509754 -0.226771 -1.770403 18 6 0 2.652206 -0.966371 1.047151 19 6 0 -5.298043 -1.118827 0.166058 20 6 0 -4.841076 -0.436067 -2.115368 21 6 0 -3.146412 2.622983 1.406272 22 6 0 2.405017 -1.312079 2.352558 23 6 0 -5.714244 -0.879242 -1.134866 24 6 0 3.949681 -0.566174 0.484146 25 6 0 -2.697431 3.747665 -0.296904 26 6 0 5.102955 -0.480511 1.278579 27 6 0 4.046522 -0.260250 -0.881459 28 6 0 6.316793 -0.103930 0.729927 29 6 0 5.255462 0.117602 -1.441991 30 6 0 6.399985 0.197479 -0.637435 31 6 0 7.650107 0.586017 -1.208049 32 1 0 -1.524640 -2.011417 1.012893 33 1 0 -0.376423 1.029930 1.186937 34 1 0 -1.846754 0.387228 1.955685 35 1 0 -0.146337 -2.084562 -1.716979 36 1 0 -1.793781 -2.659462 -1.384909 37 1 0 -0.405169 -3.471161 -0.640569 38 1 0 -1.067394 1.257077 -1.302507 39 1 0 -2.803808 0.112157 -2.520156 40 1 0 -5.985099 -1.466244 0.928440 41 1 0 -5.200335 -0.261830 -3.123377 42 1 0 -3.559225 2.230439 2.325213 43 1 0 3.089524 -1.359875 3.187384 44 1 0 -2.720006 4.519496 -1.054106 45 1 0 5.058200 -0.707653 2.338463 46 1 0 3.155788 -0.323901 -1.495738 47 1 0 7.202243 -0.040881 1.353341 48 1 0 5.319594 0.351339 -2.499474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435061 0.000000 3 F 8.746466 4.675152 0.000000 4 O 4.599050 4.267731 6.292803 0.000000 5 N 5.060965 3.606576 6.178824 2.933450 0.000000 6 N 2.560017 5.334342 8.712859 3.123264 4.814322 7 N 5.918007 4.729808 6.522443 2.776697 1.349681 8 N 7.141205 4.949755 6.334394 4.780404 2.187511 9 N 9.344851 12.858778 15.795459 9.561851 11.131308 10 C 3.852345 2.894340 5.669088 1.404393 2.474049 11 C 2.830498 3.090294 6.364475 2.391217 3.834957 12 C 3.658915 2.959103 6.378379 2.405578 1.447854 13 C 5.010873 2.369735 4.135276 2.418005 2.906148 14 C 3.916187 4.083565 6.376397 2.821307 5.022234 15 C 1.747212 4.145119 7.833376 3.017629 4.303170 16 C 5.225397 1.350416 3.588894 3.735067 3.461823 17 C 6.251385 3.613604 3.610039 2.745814 3.651485 18 C 2.535325 6.256579 9.969731 4.389565 5.657965 19 C 6.532812 2.332289 2.343232 4.865024 4.499640 20 C 7.397937 4.108397 2.353340 4.134508 4.648213 21 C 5.942717 3.794431 6.061137 4.199900 1.340964 22 C 1.710554 6.005403 10.145331 5.127302 5.863027 23 C 7.492277 3.587991 1.339064 4.991423 4.981228 24 C 3.975798 7.637990 11.130876 5.191930 6.623486 25 C 7.059644 5.355859 6.572842 4.016042 2.088002 26 C 4.696256 8.704217 12.420723 6.529894 7.681904 27 C 4.974587 8.093463 11.092276 4.958629 6.793885 28 C 6.070850 9.985356 13.529363 7.462037 8.719848 29 C 6.290761 9.455761 12.315117 6.127469 7.945253 30 C 6.760505 10.327955 13.486119 7.292745 8.841958 31 C 8.184458 11.719830 14.747795 8.521118 10.085931 32 H 2.766861 2.332776 6.072568 3.303244 4.096464 33 H 3.265016 3.891565 7.435007 2.590034 2.072104 34 H 3.394889 2.306731 6.347399 3.353588 2.058303 35 H 4.380328 4.944706 6.931973 2.536941 5.195047 36 H 4.785518 3.891746 5.439562 3.107117 5.164711 37 H 3.826579 4.587924 7.059130 3.850696 5.933378 38 H 5.196003 4.597358 6.380909 0.976548 2.441236 39 H 6.459530 4.491231 4.495489 2.324519 3.849944 40 H 6.936537 2.569827 2.608034 5.837779 5.201919 41 H 8.353572 5.192370 2.596748 4.755237 5.444482 42 H 5.847527 3.417857 6.086831 4.873563 2.130597 43 H 2.445474 6.816701 11.105482 6.172935 6.689992 44 H 7.994231 6.357441 7.064240 4.610278 3.129223 45 H 4.425000 8.655464 12.643690 6.999898 7.861300 46 H 4.908263 7.497486 10.185158 4.077936 6.213807 47 H 6.768463 10.829161 14.513374 8.485083 9.585902 48 H 7.115726 9.950236 12.448725 6.310864 8.306367 6 7 8 9 10 6 N 0.000000 7 N 5.095493 0.000000 8 N 6.966295 2.252584 0.000000 9 N 7.610446 10.745622 12.750766 0.000000 10 C 3.231115 2.970935 4.485905 10.396707 0.000000 11 C 2.494787 4.449530 5.927672 10.049177 1.560558 12 C 3.586569 2.425403 3.604567 10.458353 1.546072 13 C 4.670176 3.411219 4.381103 11.836641 1.533898 14 C 3.020463 5.381314 7.008769 10.089226 2.551374 15 C 1.298434 4.886676 6.489014 8.869114 2.554529 16 C 5.520946 4.294929 4.650172 12.935148 2.575243 17 C 5.496234 3.693381 4.697418 12.229785 2.547516 18 C 1.376796 5.990372 7.759324 6.861387 4.436748 19 C 6.850286 5.213985 5.191441 14.230409 3.864744 20 C 6.831045 4.717400 5.231666 13.581805 3.842624 21 C 6.059945 2.197455 1.323530 12.329535 3.592506 22 C 2.314099 6.463262 7.936931 7.767458 4.806952 23 C 7.392411 5.365312 5.441599 14.501605 4.330024 24 C 2.454531 6.718950 8.621736 5.391705 5.551635 25 C 6.405180 1.322750 1.352707 11.796397 4.116888 26 C 3.744212 7.824451 9.609768 4.830603 6.812553 27 C 2.831460 6.627104 8.712968 4.830309 5.651366 28 C 4.878798 8.704239 10.558801 3.509471 7.920242 29 C 4.216410 7.640761 9.746035 3.508666 6.942167 30 C 5.071943 8.625947 10.625697 2.590794 7.981121 31 C 6.466204 9.766417 11.774079 1.162731 9.301159 32 H 3.327884 4.958899 6.077076 10.935540 2.141898 33 H 2.972975 2.728882 4.162766 9.486470 2.159838 34 H 4.065113 3.300526 3.915906 11.134999 2.193767 35 H 2.789323 5.295455 7.164593 9.306130 2.831575 36 H 4.058063 5.502419 6.955502 11.054625 2.764538 37 H 3.254638 6.385486 7.967008 10.124461 3.499810 38 H 3.788749 1.925156 4.052484 9.748401 1.932137 39 H 5.268954 3.544491 4.939549 11.529507 2.709312 40 H 7.582698 6.049285 5.744572 15.069122 4.727589 41 H 7.572742 5.294477 5.819507 13.991803 4.712819 42 H 6.410068 3.226454 2.152889 12.932528 4.000582 43 H 3.358139 7.324894 8.683194 7.737083 5.827362 44 H 7.108388 2.102277 2.149915 11.964321 4.951089 45 H 4.107796 8.167202 9.784300 5.631838 7.079347 46 H 2.450716 5.970299 8.132866 5.649156 4.904646 47 H 5.845261 9.610948 11.382260 3.492952 8.884852 48 H 4.845625 7.844827 10.014423 3.491807 7.290791 11 12 13 14 15 11 C 0.000000 12 C 2.543855 0.000000 13 C 2.524786 2.527364 0.000000 14 C 1.529806 3.902618 3.067680 0.000000 15 C 1.504806 2.906633 3.872089 2.486147 0.000000 16 C 3.156793 3.098558 1.395268 3.815230 4.488415 17 C 3.571053 3.636993 1.396476 3.629566 4.916894 18 C 3.672918 4.450293 5.906904 4.276780 2.219017 19 C 4.436872 4.400159 2.450355 4.834273 5.826157 20 C 4.745080 4.801581 2.441313 4.682850 6.169827 21 C 4.893362 2.530632 3.603995 6.108830 5.431396 22 C 3.911290 4.574111 6.189130 4.756576 2.436676 23 C 5.070770 5.083560 2.796222 5.175809 6.527472 24 C 4.940001 5.580492 7.047537 5.328688 3.583497 25 C 5.634620 3.474617 4.212243 6.563187 6.144744 26 C 6.169517 6.664751 8.321340 6.628613 4.728100 27 C 5.222618 5.900946 7.091488 5.342788 4.123808 28 C 7.361854 7.808534 9.431642 7.698493 5.975960 29 C 6.585232 7.165077 8.361508 6.618450 5.508717 30 C 7.545015 8.032418 9.454331 7.698374 6.306795 31 C 8.919403 9.358770 10.755807 9.002869 7.716923 32 H 1.094166 2.810591 2.633534 2.149913 2.107178 33 H 2.799609 1.093018 3.463941 4.150908 2.581181 34 H 2.761187 1.089807 2.831669 4.229766 3.122693 35 H 2.165497 4.187440 3.540902 1.091034 2.742960 36 H 2.170732 4.234957 2.692081 1.092900 3.441014 37 H 2.163031 4.699570 4.008007 1.092958 2.719674 38 H 3.220938 2.409758 2.728025 3.784518 3.746848 39 H 3.762054 3.870830 2.130299 3.646457 4.944104 40 H 5.146986 5.084586 3.426490 5.609354 6.466692 41 H 5.629802 5.709590 3.426737 5.391809 7.028030 42 H 5.081705 2.870084 3.912059 6.382190 5.614609 43 H 4.945232 5.454136 7.191835 5.795505 3.496542 44 H 6.482316 4.457559 5.010016 7.279131 6.981522 45 H 6.355651 6.790340 8.569164 6.956774 4.857648 46 H 4.570779 5.359290 6.271238 4.550758 3.718077 47 H 8.301023 8.682248 10.403602 8.686243 6.871947 48 H 7.049266 7.634997 8.628974 6.929572 6.140377 16 17 18 19 20 16 C 0.000000 17 C 2.371268 0.000000 18 C 6.641978 6.815817 0.000000 19 C 1.384437 2.782737 8.000378 0.000000 20 C 2.758285 1.391124 8.150585 2.424848 0.000000 21 C 3.735186 4.283034 6.829085 4.490968 4.963025 22 C 6.656936 7.291174 1.372845 8.009699 8.557782 23 C 2.367597 2.385247 8.646750 1.386732 1.385717 24 C 7.919892 7.800086 1.469888 9.269682 9.167977 25 C 4.872478 4.315925 7.255842 5.537172 5.040401 26 C 9.112732 9.139990 2.509140 10.479786 10.507359 27 C 8.146019 7.608459 2.482390 9.442211 8.974566 28 C 10.314145 10.140402 3.778046 11.672720 11.519725 29 C 9.467102 8.778123 3.761352 10.746677 10.134104 30 C 10.478330 9.983313 4.270623 11.799243 11.355489 31 C 11.825668 11.203542 5.698671 13.131994 12.565729 32 H 2.738119 3.856472 4.305733 3.968932 4.823536 33 H 4.136043 4.488086 3.630063 5.466415 5.743474 34 H 2.892848 4.126293 4.785218 4.169217 5.120278 35 H 4.551277 3.842761 4.089329 5.569430 4.991676 36 H 3.348691 3.001858 5.343058 4.130244 3.842273 37 H 4.527431 4.630447 4.297664 5.488564 5.573517 38 H 4.015665 2.895833 4.929507 5.069517 4.215229 39 H 3.351873 1.084141 6.607344 3.866817 2.148223 40 H 2.152464 3.866184 8.652573 1.083499 3.410986 41 H 3.842406 2.165602 8.919198 3.400643 1.084208 42 H 3.663969 4.776442 7.101754 4.347761 5.335931 43 H 7.576458 8.331508 2.219615 8.918396 9.584728 44 H 5.759050 4.864549 7.960571 6.318684 5.493890 45 H 9.217179 9.514402 2.742850 10.589626 10.858454 46 H 7.404637 6.671905 2.670701 8.652210 8.021618 47 H 11.233938 11.159714 4.653291 12.602729 12.539125 48 H 9.822390 8.878239 4.629240 11.045391 10.198370 21 22 23 24 25 21 C 0.000000 22 C 6.870120 0.000000 23 C 5.031572 8.847139 0.000000 24 C 7.834256 2.536399 9.803604 0.000000 25 C 2.089809 7.658697 5.586735 7.962622 0.000000 26 C 8.814762 3.020563 11.090333 1.403033 9.011417 27 C 8.079916 3.776208 9.783655 1.402799 7.866765 28 C 9.871461 4.403923 12.199361 2.424314 9.856237 29 C 9.218515 4.956574 11.019186 2.425411 8.816864 30 C 10.059499 5.213309 12.172153 2.800911 9.771529 31 C 11.293747 6.617526 13.444635 4.228974 10.858073 32 H 4.925704 4.210223 4.842259 5.686518 6.021465 33 H 3.202930 3.818389 6.126013 4.664401 3.869748 34 H 2.643779 4.595945 5.110081 6.055828 4.134047 35 H 6.396572 4.864901 5.726539 4.891607 6.522237 36 H 6.125726 5.780485 4.312973 6.392384 6.561373 37 H 6.988745 4.638705 5.928630 5.354311 7.581822 38 H 3.677703 5.658418 5.117145 5.629157 3.141861 39 H 4.673163 7.273489 3.372319 7.422639 4.262755 40 H 5.000825 8.511518 2.162213 9.985358 6.284511 41 H 5.749649 9.430284 2.144639 9.840205 5.507225 42 H 1.081184 6.937029 5.127023 8.221571 3.149630 43 H 7.610678 1.080633 9.819327 2.945730 8.468535 44 H 3.135609 8.478119 6.174006 8.527308 1.081475 45 H 8.903806 2.721196 11.319850 2.165022 9.324421 46 H 7.538137 4.043455 8.894723 2.146836 7.230147 47 H 10.686142 5.062386 13.180655 3.407432 10.727532 48 H 9.596274 5.899486 11.185797 3.408883 8.981037 26 27 28 29 30 26 C 0.000000 27 C 2.414607 0.000000 28 C 1.384281 2.788392 0.000000 29 C 2.789713 1.385101 2.427495 0.000000 30 C 2.411030 2.409949 1.402658 1.401294 0.000000 31 C 3.716017 3.716000 2.451429 2.451217 1.428064 32 H 6.807295 6.139462 8.075063 7.518574 8.390619 33 H 5.684489 5.050274 6.803943 6.281858 7.066896 34 H 7.036327 6.572618 8.269656 7.877713 8.646906 35 H 6.253112 4.648255 7.189040 5.839912 7.016228 36 H 7.707590 6.333941 8.762687 7.576751 8.709686 37 H 6.554887 5.494136 7.642073 6.750129 7.731045 38 H 6.910457 5.350859 7.778775 6.426225 7.571448 39 H 8.791959 7.053441 9.684787 8.131070 9.394771 40 H 11.137289 10.264676 12.378686 11.596453 12.594056 41 H 11.206374 9.514755 12.145663 10.596920 11.872586 42 H 9.136632 8.621697 10.272777 9.816038 10.587543 43 H 2.910451 4.322095 4.246382 5.320276 5.292801 44 H 9.572889 8.286234 10.306434 9.117851 10.100875 45 H 1.084874 3.404638 2.129771 3.874506 3.387569 46 H 3.393054 1.083880 3.872199 2.146263 3.396077 47 H 2.146131 3.873116 1.084731 3.410126 2.159542 48 H 3.874609 2.147726 3.410383 1.084904 2.158265 31 32 33 34 35 31 C 0.000000 32 H 9.790568 0.000000 33 H 8.387980 3.255532 0.000000 34 H 10.011948 2.597328 1.779301 0.000000 35 H 8.256848 3.058966 4.264473 4.742323 0.000000 36 H 9.987563 2.498371 4.715390 4.521581 1.776190 37 H 9.037157 2.473459 4.858027 4.868867 1.774347 38 H 8.743802 4.031526 2.593524 3.461192 3.490943 39 H 10.546588 4.316049 4.525156 4.585277 3.540173 40 H 13.953323 4.494446 6.144506 4.649354 6.439853 41 H 13.020030 5.803492 6.596785 6.120837 5.553666 42 H 11.867484 4.884165 3.587076 2.542938 6.826885 43 H 6.626103 5.142317 4.661088 5.379246 5.920197 44 H 11.092123 6.953720 4.763583 5.186237 7.118761 45 H 4.579226 6.840374 5.820682 7.001690 6.740155 46 H 4.594521 5.572014 4.637469 6.119105 3.748720 47 H 2.674752 8.953067 7.655750 9.079121 8.222234 48 H 2.674724 8.047538 6.818704 8.438380 6.035090 36 37 38 39 40 36 H 0.000000 37 H 1.772326 0.000000 38 H 3.984181 4.820055 0.000000 39 H 3.160824 4.703880 2.410113 0.000000 40 H 4.933813 6.133278 6.047927 4.950230 0.000000 41 H 4.513925 6.281541 4.764855 2.499417 4.299266 42 H 6.386934 7.159062 4.507439 5.341851 4.636950 43 H 6.814796 5.596751 6.654887 8.335121 9.352161 44 H 7.246017 8.329471 3.665544 4.645531 7.100733 45 H 8.038824 6.808818 7.391869 9.278439 11.158767 46 H 5.474062 4.828765 4.513546 6.062703 9.525618 47 H 9.761323 8.579931 8.782091 10.730725 13.270953 48 H 7.804311 7.130214 6.560999 8.126948 11.951999 41 42 43 44 45 41 H 0.000000 42 H 6.212228 0.000000 43 H 10.476314 7.605231 0.000000 44 H 5.770182 4.166998 9.290203 0.000000 45 H 11.630477 9.104535 2.240925 9.966599 0.000000 46 H 8.513393 8.137304 4.796797 7.627482 4.297387 47 H 13.187637 11.041405 4.692326 11.182301 2.451933 48 H 10.556236 10.278231 6.343644 9.170484 4.959378 46 47 48 46 H 0.000000 47 H 4.956930 0.000000 48 H 2.479010 4.306088 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2763351 0.0622351 0.0596006 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.8870199524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000252 -0.001524 0.000095 Rot= 1.000000 -0.000923 -0.000077 0.000230 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41559852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3520 233. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75106555 A.U. after 9 cycles NFock= 9 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 -0.000025920 0.000072504 -0.000029710 2 9 0.000038676 -0.000030571 -0.000067183 3 9 -0.000158501 -0.000027969 -0.000041322 4 8 -0.000033593 0.000024990 0.000006145 5 7 -0.000075223 0.000007235 -0.000102996 6 7 0.000216037 0.000037192 -0.000045048 7 7 0.000025771 -0.000099012 0.000125157 8 7 -0.000154026 0.000189976 -0.000044806 9 7 -0.000085712 -0.000019804 0.000096701 10 6 -0.000069731 -0.000191584 0.000173314 11 6 -0.000011760 0.000256815 -0.000191562 12 6 0.000022990 -0.000118303 -0.000127555 13 6 0.000071006 0.000090714 -0.000052942 14 6 -0.000006007 0.000181899 0.000111567 15 6 0.000080092 -0.000034419 0.000078546 16 6 0.000195848 0.000032817 0.000093624 17 6 0.000172014 -0.000028277 0.000186824 18 6 -0.000026741 0.000099913 -0.000193291 19 6 -0.000238299 -0.000005321 -0.000213524 20 6 -0.000096649 -0.000020488 -0.000023314 21 6 0.000312210 0.000069136 -0.000230157 22 6 -0.000127752 -0.000111621 0.000047331 23 6 0.000256171 0.000021593 0.000169360 24 6 -0.000116158 0.000007877 -0.000181189 25 6 -0.000067597 -0.000153846 0.000149107 26 6 -0.000106684 0.000034261 -0.000116881 27 6 -0.000109984 -0.000146538 0.000511616 28 6 -0.000017727 0.000040898 -0.000231585 29 6 0.000156247 0.000026631 0.000041672 30 6 -0.000023540 -0.000031056 0.000219148 31 6 0.000218746 0.000063341 -0.000220147 32 1 -0.000081327 -0.000107066 0.000052739 33 1 0.000022593 -0.000017406 0.000023587 34 1 -0.000012596 -0.000049231 0.000064453 35 1 -0.000008346 -0.000004638 -0.000006142 36 1 -0.000057103 -0.000003463 -0.000027215 37 1 0.000043029 -0.000025499 -0.000005923 38 1 -0.000028879 -0.000066161 0.000019913 39 1 -0.000001370 0.000001733 -0.000041502 40 1 0.000047942 0.000010898 -0.000010560 41 1 0.000040166 0.000005146 0.000047846 42 1 -0.000030820 0.000018122 -0.000002351 43 1 -0.000050609 0.000005592 0.000010282 44 1 -0.000032677 0.000022799 0.000041456 45 1 0.000029758 -0.000029123 -0.000018553 46 1 -0.000118392 -0.000009926 -0.000051000 47 1 -0.000000229 0.000007224 -0.000050367 48 1 0.000024659 0.000002014 0.000056441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511616 RMS 0.000111278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420146 RMS 0.000082272 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 DE= -9.35D-06 DEPred=-5.49D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4090D-02 3.8553D-01 Trust test= 1.70D+00 RLast= 1.29D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00112 0.00222 0.00374 0.00509 Eigenvalues --- 0.00668 0.00963 0.01155 0.01392 0.01505 Eigenvalues --- 0.01790 0.01884 0.01943 0.02040 0.02073 Eigenvalues --- 0.02129 0.02136 0.02168 0.02172 0.02179 Eigenvalues --- 0.02185 0.02206 0.02212 0.02217 0.02238 Eigenvalues --- 0.02243 0.02269 0.02275 0.02286 0.02339 Eigenvalues --- 0.02496 0.02520 0.02834 0.03508 0.03903 Eigenvalues --- 0.04687 0.04877 0.04969 0.05523 0.05604 Eigenvalues --- 0.05699 0.05844 0.05865 0.06600 0.06680 Eigenvalues --- 0.07060 0.08110 0.09044 0.09333 0.12515 Eigenvalues --- 0.13432 0.15028 0.15351 0.15914 0.15994 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16029 0.16066 0.16293 0.16557 0.17017 Eigenvalues --- 0.17944 0.18574 0.18915 0.20827 0.21900 Eigenvalues --- 0.22397 0.22779 0.23209 0.23461 0.23672 Eigenvalues --- 0.24114 0.24329 0.24675 0.24983 0.25056 Eigenvalues --- 0.25126 0.25539 0.25932 0.26225 0.26359 Eigenvalues --- 0.26796 0.27861 0.28598 0.29494 0.31117 Eigenvalues --- 0.31669 0.32554 0.33823 0.34435 0.34466 Eigenvalues --- 0.34513 0.34661 0.34753 0.34866 0.35180 Eigenvalues --- 0.35406 0.35411 0.35433 0.35495 0.35512 Eigenvalues --- 0.35585 0.35694 0.35869 0.36182 0.36357 Eigenvalues --- 0.37333 0.41109 0.41892 0.42502 0.42738 Eigenvalues --- 0.42913 0.43714 0.44483 0.45941 0.46189 Eigenvalues --- 0.46604 0.47043 0.47424 0.47637 0.47913 Eigenvalues --- 0.48407 0.48505 0.49105 0.51944 0.52992 Eigenvalues --- 0.53308 0.55700 0.56492 0.58964 0.62460 Eigenvalues --- 0.64917 0.68725 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 RFO step: Lambda=-1.83771453D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.02859 0.07072 0.00050 0.90019 Iteration 1 RMS(Cart)= 0.03138218 RMS(Int)= 0.00046155 Iteration 2 RMS(Cart)= 0.00077266 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30175 -0.00009 -0.00012 -0.00084 -0.00097 3.30079 R2 3.23248 -0.00008 0.00004 0.00005 0.00009 3.23257 R3 2.55192 -0.00005 -0.00006 -0.00027 -0.00033 2.55159 R4 2.53046 0.00017 0.00018 0.00028 0.00046 2.53092 R5 2.65392 -0.00007 0.00003 0.00033 0.00036 2.65428 R6 1.84541 -0.00006 0.00012 0.00004 0.00016 1.84556 R7 2.55053 -0.00018 -0.00019 -0.00004 -0.00023 2.55030 R8 2.73605 0.00008 0.00043 0.00029 0.00072 2.73677 R9 2.53405 -0.00008 -0.00011 -0.00021 -0.00032 2.53373 R10 2.45369 -0.00001 -0.00005 0.00020 0.00015 2.45383 R11 2.60177 -0.00024 -0.00033 -0.00041 -0.00074 2.60103 R12 2.49963 0.00006 0.00001 0.00004 0.00005 2.49968 R13 2.50111 0.00003 0.00003 0.00010 0.00013 2.50124 R14 2.55625 -0.00014 -0.00018 -0.00019 -0.00037 2.55587 R15 2.19724 -0.00012 -0.00007 -0.00007 -0.00014 2.19711 R16 2.94903 -0.00039 -0.00050 -0.00068 -0.00119 2.94784 R17 2.92165 -0.00018 -0.00033 -0.00012 -0.00045 2.92120 R18 2.89865 -0.00033 -0.00037 -0.00071 -0.00109 2.89756 R19 2.89091 -0.00015 -0.00022 -0.00033 -0.00056 2.89036 R20 2.84367 -0.00010 -0.00013 0.00001 -0.00012 2.84355 R21 2.06767 0.00013 0.00011 0.00028 0.00040 2.06807 R22 2.06551 0.00002 0.00008 0.00000 0.00008 2.06558 R23 2.05944 0.00008 0.00016 0.00013 0.00030 2.05973 R24 2.63667 -0.00011 -0.00005 0.00002 -0.00003 2.63664 R25 2.63896 -0.00020 -0.00023 -0.00036 -0.00059 2.63837 R26 2.06176 -0.00000 -0.00005 -0.00007 -0.00011 2.06164 R27 2.06528 0.00006 0.00009 0.00009 0.00018 2.06546 R28 2.06539 0.00004 0.00005 0.00008 0.00013 2.06552 R29 2.61621 0.00014 0.00015 0.00010 0.00025 2.61646 R30 2.62884 0.00003 0.00004 0.00020 0.00023 2.62908 R31 2.04873 0.00003 0.00003 0.00001 0.00004 2.04877 R32 2.59430 0.00013 0.00003 0.00033 0.00036 2.59466 R33 2.77769 -0.00017 -0.00036 0.00017 -0.00019 2.77749 R34 2.62054 -0.00016 -0.00017 -0.00014 -0.00030 2.62024 R35 2.04752 -0.00004 -0.00005 -0.00006 -0.00011 2.04740 R36 2.61862 -0.00003 -0.00006 -0.00017 -0.00024 2.61839 R37 2.04886 -0.00006 -0.00007 -0.00011 -0.00018 2.04867 R38 2.04314 -0.00000 0.00002 0.00004 0.00006 2.04320 R39 2.04210 -0.00002 0.00009 -0.00020 -0.00011 2.04199 R40 2.65135 -0.00007 -0.00022 0.00014 -0.00007 2.65127 R41 2.65091 -0.00042 -0.00039 -0.00050 -0.00089 2.65002 R42 2.04369 -0.00001 -0.00001 0.00001 -0.00000 2.04369 R43 2.61591 0.00011 0.00008 0.00007 0.00015 2.61606 R44 2.05011 -0.00001 0.00007 -0.00009 -0.00003 2.05009 R45 2.61746 0.00019 0.00018 0.00024 0.00042 2.61788 R46 2.04824 0.00013 0.00022 0.00021 0.00043 2.04867 R47 2.65064 -0.00024 -0.00019 -0.00033 -0.00052 2.65012 R48 2.04985 -0.00003 -0.00001 -0.00004 -0.00005 2.04979 R49 2.64806 -0.00010 -0.00007 -0.00019 -0.00025 2.64781 R50 2.05017 -0.00005 -0.00003 -0.00008 -0.00011 2.05006 R51 2.69865 0.00018 0.00023 0.00028 0.00051 2.69916 A1 1.56388 -0.00008 -0.00007 0.00005 -0.00002 1.56386 A2 1.86950 -0.00007 -0.00049 -0.00044 -0.00093 1.86856 A3 2.09750 -0.00005 0.00038 0.00025 0.00063 2.09814 A4 1.91134 -0.00009 -0.00025 -0.00011 -0.00035 1.91099 A5 2.27353 0.00014 0.00007 -0.00026 -0.00019 2.27334 A6 1.95573 -0.00007 -0.00008 0.00007 -0.00001 1.95572 A7 1.79345 0.00000 0.00012 -0.00006 0.00006 1.79350 A8 1.79204 -0.00020 -0.00026 -0.00027 -0.00053 1.79151 A9 1.87436 -0.00001 -0.00050 -0.00042 -0.00092 1.87344 A10 1.90493 -0.00004 0.00003 -0.00070 -0.00067 1.90426 A11 1.93175 -0.00001 0.00020 0.00014 0.00034 1.93209 A12 1.91878 0.00007 0.00053 0.00080 0.00133 1.92012 A13 1.90854 -0.00004 -0.00011 0.00005 -0.00006 1.90847 A14 1.92484 0.00003 -0.00015 0.00012 -0.00003 1.92482 A15 1.94243 -0.00007 -0.00048 -0.00032 -0.00079 1.94163 A16 1.97007 -0.00003 -0.00007 -0.00039 -0.00047 1.96960 A17 1.85428 0.00005 0.00060 0.00053 0.00113 1.85541 A18 1.92020 0.00006 0.00020 -0.00004 0.00017 1.92037 A19 1.90074 -0.00001 -0.00029 -0.00004 -0.00033 1.90041 A20 1.87251 -0.00000 0.00006 0.00031 0.00037 1.87288 A21 1.94448 -0.00020 0.00007 -0.00033 -0.00026 1.94421 A22 1.89313 0.00004 0.00021 0.00016 0.00037 1.89350 A23 1.87746 0.00011 -0.00019 0.00002 -0.00017 1.87729 A24 1.89601 0.00003 0.00029 -0.00033 -0.00004 1.89597 A25 1.94590 0.00006 -0.00028 0.00049 0.00021 1.94611 A26 1.90593 -0.00003 -0.00010 -0.00000 -0.00010 1.90582 A27 2.14703 -0.00002 -0.00010 -0.00064 -0.00074 2.14629 A28 2.10651 -0.00005 -0.00002 0.00039 0.00037 2.10688 A29 2.02964 0.00008 0.00012 0.00024 0.00037 2.03001 A30 1.92529 0.00001 -0.00005 0.00006 0.00001 1.92530 A31 1.93060 -0.00000 -0.00002 -0.00002 -0.00004 1.93056 A32 1.91990 0.00001 0.00005 0.00005 0.00010 1.92000 A33 1.89960 -0.00001 0.00001 -0.00004 -0.00003 1.89957 A34 1.89662 -0.00002 -0.00005 -0.00011 -0.00016 1.89646 A35 1.89109 0.00001 0.00006 0.00006 0.00012 1.89121 A36 1.98234 0.00012 0.00010 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A55 2.14389 -0.00005 -0.00000 0.00014 0.00014 2.14403 A56 2.21302 -0.00013 -0.00030 -0.00038 -0.00068 2.21233 A57 1.92232 0.00001 -0.00011 -0.00005 -0.00016 1.92216 A58 2.10634 -0.00005 0.00036 -0.00042 -0.00006 2.10627 A59 2.25450 0.00004 -0.00023 0.00050 0.00025 2.25475 A60 2.06899 -0.00000 -0.00001 -0.00016 -0.00017 2.06882 A61 2.08488 -0.00001 -0.00004 0.00004 0.00000 2.08488 A62 2.12932 0.00001 0.00004 0.00013 0.00017 2.12948 A63 2.12388 0.00030 0.00054 0.00128 0.00182 2.12570 A64 2.08654 -0.00023 -0.00063 -0.00092 -0.00154 2.08500 A65 2.07276 -0.00007 0.00008 -0.00036 -0.00028 2.07249 A66 2.00167 0.00011 0.00009 0.00019 0.00028 2.00195 A67 2.12280 -0.00000 0.00008 -0.00002 0.00006 2.12287 A68 2.15870 -0.00011 -0.00017 -0.00018 -0.00034 2.15836 A69 2.10943 0.00004 -0.00004 0.00017 0.00012 2.10956 A70 2.10190 0.00000 -0.00009 0.00024 0.00016 2.10206 A71 2.07185 -0.00004 0.00013 -0.00041 -0.00028 2.07156 A72 2.11029 0.00004 -0.00007 0.00015 0.00008 2.11037 A73 2.07393 -0.00004 -0.00028 -0.00011 -0.00038 2.07355 A74 2.09896 0.00001 0.00034 -0.00004 0.00030 2.09927 A75 2.09075 0.00006 0.00012 0.00017 0.00029 2.09104 A76 2.09879 0.00001 0.00009 0.00005 0.00014 2.09893 A77 2.09365 -0.00007 -0.00021 -0.00022 -0.00043 2.09322 A78 2.08988 0.00007 0.00011 0.00023 0.00034 2.09022 A79 2.09998 -0.00001 0.00012 -0.00002 0.00010 2.10007 A80 2.09333 -0.00007 -0.00023 -0.00021 -0.00044 2.09289 A81 2.09326 -0.00014 -0.00020 -0.00035 -0.00055 2.09270 A82 2.09428 0.00009 0.00013 0.00019 0.00032 2.09460 A83 2.09565 0.00005 0.00007 0.00017 0.00024 2.09588 A84 3.14281 -0.00011 -0.00034 -0.00058 -0.00093 3.14188 A85 3.14218 -0.00003 -0.00045 -0.00010 -0.00055 3.14163 D1 0.00767 -0.00003 0.00238 -0.00383 -0.00145 0.00622 D2 3.12418 -0.00001 0.00034 -0.00003 0.00031 3.12449 D3 -0.00413 0.00003 -0.00354 0.00457 0.00102 -0.00311 D4 -3.13802 -0.00000 -0.00749 0.00123 -0.00626 3.13891 D5 -2.80915 -0.00005 -0.00306 -0.00493 -0.00799 -2.81714 D6 -0.72970 0.00000 -0.00270 -0.00459 -0.00729 -0.73699 D7 1.39184 0.00000 -0.00274 -0.00481 -0.00755 1.38429 D8 3.10361 -0.00002 0.00464 -0.00282 0.00181 3.10543 D9 0.00103 -0.00003 -0.00053 -0.00009 -0.00062 0.00041 D10 -0.98869 0.00005 0.00586 0.00215 0.00801 -0.98069 D11 1.09739 -0.00001 0.00640 0.00164 0.00804 1.10543 D12 -3.12630 0.00002 0.00629 0.00173 0.00802 -3.11828 D13 2.10471 0.00005 0.01224 -0.00122 0.01102 2.11573 D14 -2.09239 -0.00001 0.01278 -0.00173 0.01105 -2.08134 D15 -0.03289 0.00003 0.01267 -0.00164 0.01103 -0.02186 D16 -0.00631 0.00003 0.00123 -0.00039 0.00083 -0.00547 D17 -3.13930 0.00000 -0.00047 0.00028 -0.00019 -3.13949 D18 -3.10371 0.00003 -0.00464 0.00269 -0.00195 -3.10566 D19 0.04648 -0.00001 -0.00633 0.00336 -0.00297 0.04351 D20 -0.00890 0.00001 -0.00047 0.00192 0.00144 -0.00745 D21 -3.12401 -0.00001 0.00166 -0.00211 -0.00044 -3.12445 D22 0.00570 0.00001 -0.00240 0.00176 -0.00064 0.00506 D23 -3.13903 -0.00000 0.00179 0.00091 0.00269 -3.13634 D24 0.00460 0.00002 -0.00032 0.00055 0.00023 0.00483 D25 -3.14154 0.00000 0.00070 -0.00052 0.00018 -3.14136 D26 0.00845 -0.00002 -0.00132 0.00068 -0.00064 0.00781 D27 3.14102 0.00002 0.00046 -0.00002 0.00044 3.14146 D28 -0.00825 -0.00000 0.00103 -0.00078 0.00025 -0.00800 D29 3.13800 0.00002 -0.00002 0.00032 0.00030 3.13830 D30 -0.92519 0.00001 0.00019 -0.00049 -0.00030 -0.92549 D31 1.24390 0.00001 0.00003 -0.00108 -0.00105 1.24285 D32 -2.99177 0.00003 0.00043 -0.00059 -0.00016 -2.99193 D33 -2.99574 0.00002 0.00015 0.00015 0.00030 -2.99544 D34 -0.82664 0.00003 -0.00001 -0.00044 -0.00045 -0.82709 D35 1.22087 0.00004 0.00039 0.00005 0.00044 1.22131 D36 1.17181 -0.00003 0.00008 -0.00054 -0.00047 1.17135 D37 -2.94228 -0.00002 -0.00008 -0.00113 -0.00122 -2.94349 D38 -0.89477 -0.00001 0.00032 -0.00064 -0.00032 -0.89509 D39 1.16889 -0.00007 -0.00163 0.00109 -0.00053 1.16836 D40 -0.91549 -0.00001 -0.00212 0.00132 -0.00080 -0.91629 D41 -3.01658 -0.00002 -0.00201 0.00123 -0.00078 -3.01736 D42 -3.06266 -0.00006 -0.00191 0.00064 -0.00126 -3.06392 D43 1.13615 -0.00000 -0.00240 0.00086 -0.00153 1.13461 D44 -0.96495 -0.00002 -0.00229 0.00078 -0.00151 -0.96645 D45 -0.95683 -0.00004 -0.00180 0.00130 -0.00050 -0.95733 D46 -3.04121 0.00001 -0.00229 0.00152 -0.00077 -3.04198 D47 1.14089 -0.00000 -0.00219 0.00144 -0.00075 1.14014 D48 -3.09317 -0.00003 -0.00208 0.00103 -0.00105 -3.09422 D49 0.05147 -0.00001 -0.00103 0.00141 0.00037 0.05184 D50 1.12855 0.00000 -0.00152 0.00143 -0.00009 1.12846 D51 -2.01000 0.00003 -0.00048 0.00181 0.00133 -2.00867 D52 -0.98341 -0.00007 -0.00201 0.00032 -0.00168 -0.98509 D53 2.16123 -0.00005 -0.00096 0.00070 -0.00026 2.16096 D54 1.12983 -0.00003 -0.00170 -0.00072 -0.00242 1.12741 D55 -0.97279 -0.00002 -0.00166 -0.00070 -0.00236 -0.97515 D56 -3.06132 -0.00003 -0.00176 -0.00078 -0.00255 -3.06387 D57 -1.06717 0.00002 -0.00140 0.00005 -0.00135 -1.06852 D58 3.11340 0.00002 -0.00137 0.00007 -0.00130 3.11210 D59 1.02487 0.00001 -0.00147 -0.00001 -0.00148 1.02339 D60 -3.11492 -0.00001 -0.00142 -0.00028 -0.00170 -3.11662 D61 1.06564 -0.00000 -0.00139 -0.00026 -0.00164 1.06400 D62 -1.02288 -0.00002 -0.00149 -0.00034 -0.00183 -1.02471 D63 1.92127 0.00001 -0.00147 -0.00320 -0.00467 1.91660 D64 -1.24859 0.00003 -0.00376 0.00109 -0.00266 -1.25125 D65 -2.18069 -0.00006 -0.00200 -0.00393 -0.00593 -2.18662 D66 0.93264 -0.00003 -0.00428 0.00036 -0.00392 0.92872 D67 -0.11546 -0.00004 -0.00219 -0.00382 -0.00601 -0.12148 D68 2.99787 -0.00001 -0.00448 0.00047 -0.00401 2.99386 D69 -0.00159 -0.00002 0.00018 -0.00057 -0.00039 -0.00197 D70 3.14036 0.00001 0.00047 -0.00001 0.00046 3.14082 D71 3.13709 -0.00004 -0.00082 -0.00094 -0.00175 3.13534 D72 -0.00415 -0.00001 -0.00053 -0.00037 -0.00090 -0.00505 D73 -3.14119 -0.00001 -0.00049 0.00009 -0.00040 -3.14159 D74 0.00849 -0.00001 -0.00023 0.00015 -0.00008 0.00841 D75 0.00325 0.00002 0.00048 0.00044 0.00093 0.00418 D76 -3.13026 0.00001 0.00075 0.00051 0.00125 -3.12901 D77 -3.13927 0.00003 0.00049 0.00061 0.00110 -3.13817 D78 0.00254 0.00002 0.00027 0.00049 0.00076 0.00330 D79 0.00198 -0.00000 0.00021 0.00005 0.00026 0.00224 D80 -3.13940 -0.00001 -0.00001 -0.00006 -0.00007 -3.13947 D81 -0.00030 -0.00001 -0.00013 -0.00021 -0.00034 -0.00064 D82 -3.14065 -0.00001 -0.00009 -0.00016 -0.00025 -3.14090 D83 3.13304 -0.00001 -0.00040 -0.00026 -0.00066 3.13238 D84 -0.00731 -0.00000 -0.00036 -0.00022 -0.00058 -0.00789 D85 0.00016 -0.00003 0.00413 -0.00460 -0.00047 -0.00030 D86 3.13321 0.00001 0.00851 -0.00090 0.00762 3.14082 D87 -3.13803 -0.00002 -0.00040 -0.00367 -0.00408 3.14108 D88 -0.00499 0.00002 0.00398 0.00003 0.00401 -0.00098 D89 3.12819 0.00002 0.05447 0.00049 0.05496 -3.10003 D90 -0.01340 0.00003 0.05457 0.00088 0.05546 0.04206 D91 -0.01694 0.00001 0.05919 -0.00047 0.05871 0.04178 D92 3.12466 0.00002 0.05929 -0.00008 0.05921 -3.09931 D93 -3.14145 -0.00000 -0.00005 0.00005 0.00000 -3.14144 D94 0.00128 0.00001 0.00018 0.00021 0.00039 0.00167 D95 -0.00007 0.00000 0.00017 0.00017 0.00034 0.00027 D96 -3.14053 0.00001 0.00040 0.00033 0.00073 -3.13980 D97 3.14066 0.00001 0.00001 0.00002 0.00004 3.14069 D98 -0.00208 -0.00000 -0.00022 -0.00014 -0.00036 -0.00244 D99 -0.00216 0.00000 -0.00002 -0.00002 -0.00005 -0.00220 D100 3.13829 -0.00001 -0.00026 -0.00019 -0.00044 3.13785 D101 3.13966 0.00000 0.00348 0.00022 0.00369 -3.13983 D102 -0.00375 0.00002 0.00876 -0.00039 0.00837 0.00463 D103 -0.00194 0.00000 0.00337 -0.00017 0.00320 0.00127 D104 3.13784 0.00002 0.00866 -0.00078 0.00788 -3.13747 D105 -3.13955 -0.00001 -0.00329 -0.00008 -0.00337 3.14027 D106 0.00238 0.00000 -0.00226 -0.00022 -0.00249 -0.00011 D107 0.00205 -0.00001 -0.00319 0.00030 -0.00289 -0.00084 D108 -3.13921 0.00000 -0.00216 0.00016 -0.00200 -3.14121 D109 0.00044 0.00000 -0.00123 -0.00003 -0.00126 -0.00082 D110 3.14152 0.00000 0.00088 -0.00023 0.00065 -3.14101 D111 -3.13936 -0.00001 -0.00643 0.00057 -0.00586 3.13796 D112 0.00172 -0.00001 -0.00432 0.00036 -0.00395 -0.00223 D113 -0.00067 0.00001 0.00087 -0.00023 0.00064 -0.00003 D114 3.14076 0.00001 0.00152 -0.00010 0.00143 -3.14100 D115 3.14059 -0.00000 -0.00017 -0.00009 -0.00026 3.14033 D116 -0.00118 -0.00000 0.00048 0.00005 0.00053 -0.00064 D117 0.00097 -0.00001 -0.00115 0.00010 -0.00105 -0.00007 D118 -3.14124 -0.00000 -0.00007 0.00006 -0.00001 -3.14125 D119 -3.14011 -0.00001 -0.00325 0.00030 -0.00295 3.14013 D120 0.00086 -0.00000 -0.00217 0.00026 -0.00191 -0.00105 D121 -0.00086 0.00000 0.00133 0.00003 0.00136 0.00049 D122 3.14135 -0.00000 0.00025 0.00007 0.00032 -3.14151 D123 3.14090 -0.00000 0.00067 -0.00011 0.00057 3.14147 D124 -0.00007 -0.00000 -0.00040 -0.00007 -0.00047 -0.00054 Item Value Threshold Converged? Maximum Force 0.000420 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.207794 0.000006 NO RMS Displacement 0.031455 0.000004 NO Predicted change in Energy=-6.446988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750239 -1.696274 2.566032 2 9 0 -3.565389 -1.130289 1.728741 3 9 0 -6.995781 -1.094400 -1.447882 4 8 0 -0.861175 0.294947 -1.247772 5 7 0 -2.136650 2.032815 0.740059 6 7 0 1.551439 -1.021908 0.230223 7 7 0 -1.838187 2.737258 -0.371693 8 7 0 -3.516664 3.730462 0.755530 9 7 0 8.655322 0.915357 -1.682388 10 6 0 -1.553686 -0.207083 -0.133658 11 6 0 -0.883979 -1.560086 0.259094 12 6 0 -1.434240 0.800556 1.032534 13 6 0 -3.028146 -0.450800 -0.476657 14 6 0 -0.801706 -2.506409 -0.939699 15 6 0 0.479841 -1.381573 0.869325 16 6 0 -3.961954 -0.896274 0.459440 17 6 0 -3.503977 -0.236181 -1.771571 18 6 0 2.651350 -0.966131 1.055799 19 6 0 -5.296244 -1.119917 0.165010 20 6 0 -4.834746 -0.446953 -2.118267 21 6 0 -3.139048 2.635283 1.395771 22 6 0 2.402338 -1.301551 2.363743 23 6 0 -5.709747 -0.885677 -1.137574 24 6 0 3.947919 -0.567735 0.489707 25 6 0 -2.695376 3.743329 -0.318994 26 6 0 5.115997 -0.538637 1.266328 27 6 0 4.027895 -0.204839 -0.862489 28 6 0 6.326988 -0.158239 0.713828 29 6 0 5.234057 0.177106 -1.426771 30 6 0 6.392959 0.202832 -0.639668 31 6 0 7.640209 0.595619 -1.214317 32 1 0 -1.525848 -2.010467 1.022520 33 1 0 -0.377244 1.032302 1.186916 34 1 0 -1.850740 0.395532 1.954761 35 1 0 -0.145763 -2.090747 -1.705982 36 1 0 -1.792601 -2.666477 -1.372298 37 1 0 -0.402837 -3.474311 -0.625411 38 1 0 -1.067688 1.247585 -1.308104 39 1 0 -2.796749 0.098787 -2.521925 40 1 0 -5.984641 -1.464521 0.927373 41 1 0 -5.191695 -0.277190 -3.127755 42 1 0 -3.548917 2.252347 2.320107 43 1 0 3.084433 -1.337888 3.201043 44 1 0 -2.719135 4.508806 -1.082580 45 1 0 5.086344 -0.817613 2.314287 46 1 0 3.125844 -0.226628 -1.463419 47 1 0 7.224108 -0.139806 1.323268 48 1 0 5.284866 0.456499 -2.473790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432385 0.000000 3 F 8.744975 4.675448 0.000000 4 O 4.594204 4.266579 6.293149 0.000000 5 N 5.057114 3.608880 6.178812 2.932319 0.000000 6 N 2.559823 5.332844 8.710698 3.120782 4.815939 7 N 5.914929 4.727893 6.514643 2.772534 1.349561 8 N 7.136795 4.957460 6.343388 4.782009 2.187849 9 N 9.346658 12.851702 15.781354 9.546596 11.116817 10 C 3.848907 2.892713 5.668415 1.404583 2.473938 11 C 2.830403 3.087806 6.362763 2.390045 3.835290 12 C 3.654822 2.958828 6.377622 2.404961 1.448235 13 C 5.008528 2.369413 4.135170 2.417958 2.905771 14 C 3.918546 4.080714 6.373272 2.818873 5.020779 15 C 1.746702 4.143141 7.831784 3.015152 4.303577 16 C 5.223264 1.350242 3.589044 3.734757 3.462664 17 C 6.248602 3.613224 3.610265 2.746064 3.650509 18 C 2.535376 6.255209 9.967548 4.385725 5.658472 19 C 6.531236 2.332642 2.343182 4.864939 4.500381 20 C 7.395642 4.108247 2.353440 4.134906 4.647472 21 C 5.937883 3.804230 6.072173 4.201690 1.340794 22 C 1.710602 6.003859 10.143769 5.122730 5.861464 23 C 7.490339 3.588018 1.339306 4.991460 4.980976 24 C 3.976164 7.635540 11.126375 5.185599 6.621746 25 C 7.055843 5.357452 6.570502 4.014756 2.087972 26 C 4.699914 8.713801 12.424612 6.537748 7.712990 27 C 4.972139 8.076440 11.074992 4.929628 6.751065 28 C 6.074236 9.991699 13.529433 7.464780 8.742687 29 C 6.289408 9.439109 12.295776 6.098998 7.903551 30 C 6.761909 10.322561 13.475697 7.280160 8.832141 31 C 8.186300 11.713487 14.735092 8.506765 10.073336 32 H 2.767981 2.330920 6.071428 3.303173 4.098901 33 H 3.258574 3.890327 7.434384 2.589514 2.072732 34 H 3.393287 2.306347 6.345812 3.353442 2.058626 35 H 4.382754 4.941016 6.926909 2.532451 5.191388 36 H 4.787251 3.888328 5.436012 3.106943 5.163697 37 H 3.830967 4.586742 7.057432 3.847689 5.932879 38 H 5.194237 4.595131 6.375478 0.976630 2.440131 39 H 6.456832 4.491058 4.495458 2.325595 3.849252 40 H 6.935238 2.570347 2.607917 5.837542 5.203218 41 H 8.351023 5.192129 2.597024 4.755532 5.443291 42 H 5.842502 3.433979 6.105680 4.877000 2.130550 43 H 2.445433 6.814022 11.103266 6.166516 6.684144 44 H 7.990741 6.357599 7.058263 4.608244 3.129191 45 H 4.431392 8.677160 12.657341 7.021327 7.923053 46 H 4.903043 7.468540 10.158768 4.026768 6.136305 47 H 6.773332 10.842449 14.518807 8.495354 9.627263 48 H 7.113162 9.925027 12.420631 6.269213 8.239690 6 7 8 9 10 6 N 0.000000 7 N 5.097371 0.000000 8 N 6.967542 2.252637 0.000000 9 N 7.607643 10.730842 12.728924 0.000000 10 C 3.230812 2.967616 4.488674 10.386639 0.000000 11 C 2.494340 4.446973 5.930209 10.044672 1.559929 12 C 3.588782 2.426076 3.605215 10.449078 1.545835 13 C 4.668880 3.404517 4.386330 11.824702 1.533323 14 C 3.018236 5.375218 7.010233 10.084416 2.549918 15 C 1.298512 4.886527 6.489831 8.867109 2.553553 16 C 5.519585 4.289956 4.657536 12.925365 2.574200 17 C 5.493795 3.684543 4.703260 12.214031 2.547007 18 C 1.376405 5.992392 7.758385 6.861876 4.435458 19 C 6.848694 5.208071 5.200172 14.219754 3.863834 20 C 6.828568 4.708406 5.238974 13.565685 3.842079 21 C 6.060876 2.196946 1.323601 12.310174 3.596049 22 C 2.313901 6.463485 7.933606 7.770821 4.804685 23 C 7.390145 5.357351 5.449972 14.487779 4.329109 24 C 2.452901 6.718929 8.617724 5.392328 5.548541 25 C 6.406603 1.322774 1.352509 11.776868 4.116255 26 C 3.743413 7.859724 9.644115 4.830719 6.823090 27 C 2.827447 6.580861 8.661695 4.831164 5.628965 28 C 4.877055 8.731113 10.584008 3.509359 7.926262 29 C 4.212474 7.595011 9.693497 3.509332 6.920490 30 C 5.069223 8.616663 10.610909 2.590992 7.973283 31 C 6.463452 9.753800 11.755142 1.162659 9.291924 32 H 3.327864 4.958052 6.082179 10.933124 2.142363 33 H 2.975711 2.733220 4.161985 9.478071 2.159631 34 H 4.069151 3.300944 3.916020 11.129978 2.193828 35 H 2.787795 5.287178 7.162995 9.300339 2.828894 36 H 4.056511 5.495783 6.958511 11.049198 2.764042 37 H 3.250474 6.380297 7.969421 10.121098 3.498722 38 H 3.791685 1.920848 4.052253 9.735881 1.931729 39 H 5.266595 3.536080 4.944598 11.511800 2.709720 40 H 7.581189 6.044469 5.753980 15.059986 4.726554 41 H 7.569708 5.284770 5.826397 13.973229 4.712181 42 H 6.411084 3.226070 2.152618 12.913209 4.006333 43 H 3.357929 7.321437 8.674283 7.743372 5.823324 44 H 7.109856 2.102335 2.149540 11.943656 4.949579 45 H 4.108602 8.234119 9.855276 5.631536 7.103181 46 H 2.445332 5.883713 8.043955 5.650416 4.864837 47 H 5.843973 9.657928 11.430900 3.492236 8.898135 48 H 4.841059 7.769076 9.930472 3.492398 7.258260 11 12 13 14 15 11 C 0.000000 12 C 2.544332 0.000000 13 C 2.523746 2.526674 0.000000 14 C 1.529510 3.902028 3.065448 0.000000 15 C 1.504744 2.907237 3.870914 2.485998 0.000000 16 C 3.155109 3.097903 1.395250 3.812780 4.486988 17 C 3.569414 3.636157 1.396166 3.626047 4.914983 18 C 3.672339 4.451266 5.905138 4.275285 2.218742 19 C 4.435163 4.399532 2.450250 4.831523 5.824747 20 C 4.743360 4.800757 2.441045 4.679295 6.167986 21 C 4.896784 2.530719 3.611398 6.111840 5.432185 22 C 3.911045 4.572779 6.187229 4.757133 2.436326 23 C 5.068880 5.082589 2.795875 5.172504 6.525684 24 C 4.938136 5.579831 7.043651 5.325467 3.582459 25 C 5.633965 3.475199 4.210263 6.559763 6.144813 26 C 6.169084 6.689821 8.329032 6.614975 4.728858 27 C 5.217390 5.868292 7.070861 5.350536 4.119778 28 C 7.360028 7.826718 9.435114 7.685462 5.975772 29 C 6.579540 7.134637 8.340322 6.623362 5.504916 30 C 7.541186 8.026119 9.445159 7.693713 6.304948 31 C 8.915144 9.350720 10.744903 8.997995 7.715033 32 H 1.094376 2.812533 2.633817 2.149569 2.107549 33 H 2.799663 1.093060 3.463286 4.150318 2.581133 34 H 2.763034 1.089963 2.830964 4.230797 3.125361 35 H 2.165199 4.185603 3.536777 1.090975 2.743450 36 H 2.170514 4.234614 2.690347 1.092994 3.440907 37 H 2.162892 4.699687 4.006993 1.093027 2.718990 38 H 3.220695 2.410971 2.723823 3.781394 3.748135 39 H 3.760933 3.870800 2.130426 3.642895 4.942478 40 H 5.145142 5.084072 3.426339 5.606631 6.465275 41 H 5.627876 5.708591 3.426282 5.387858 7.025854 42 H 5.087663 2.870087 3.924296 6.388996 5.616140 43 H 4.944971 5.449200 7.188604 5.797695 3.496101 44 H 6.480690 4.458226 5.006029 7.273940 6.981400 45 H 6.357661 6.839545 8.588880 6.936108 4.860642 46 H 4.563315 5.298986 6.236629 4.571360 3.711728 47 H 8.300045 8.714115 10.413700 8.668074 6.872640 48 H 7.042011 7.586769 8.597551 6.941081 6.135405 16 17 18 19 20 16 C 0.000000 17 C 2.371260 0.000000 18 C 6.640505 6.812848 0.000000 19 C 1.384570 2.782724 7.998837 0.000000 20 C 2.758302 1.391247 8.147753 2.424710 0.000000 21 C 3.745101 4.290750 6.827479 4.502198 4.972327 22 C 6.655436 7.288374 1.373037 8.008469 8.555358 23 C 2.367561 2.385208 8.644380 1.386571 1.385592 24 C 7.916751 7.794490 1.469786 9.266330 9.162496 25 C 4.871970 4.312808 7.256483 5.536238 5.037137 26 C 9.120754 9.144631 2.510291 10.486446 10.511003 27 C 8.127931 7.586601 2.480781 9.425109 8.954441 28 C 10.318514 10.140570 3.778882 11.675853 11.519046 29 C 9.448626 8.754595 3.760389 10.728619 10.111795 30 C 10.470926 9.971123 4.270916 11.791295 11.343273 31 C 11.816827 11.189071 5.699229 13.122401 12.551040 32 H 2.737352 3.855909 4.305894 3.967907 4.822647 33 H 4.135066 4.487556 3.630882 5.465610 5.742974 34 H 2.891708 4.125265 4.788640 4.167888 5.118949 35 H 4.547431 3.836837 4.088526 5.565121 4.985840 36 H 3.345889 2.999094 5.341866 4.126824 3.838933 37 H 4.526642 4.627768 4.294822 5.487564 5.570937 38 H 4.012121 2.889960 4.931513 5.065157 4.209341 39 H 3.352072 1.084162 6.604237 3.866825 2.148070 40 H 2.152471 3.866111 8.651314 1.083439 3.410811 41 H 3.842330 2.165481 8.915723 3.400503 1.084112 42 H 3.680556 4.789219 7.099323 4.366893 5.351518 43 H 7.573835 8.327533 2.219873 8.916319 9.581348 44 H 5.756502 4.858559 7.961765 6.315101 5.487076 45 H 9.236793 9.530263 2.745004 10.607021 10.872578 46 H 7.374462 6.636986 2.668047 8.624460 7.990517 47 H 11.244839 11.165981 4.654510 12.611954 12.544100 48 H 9.794769 8.844019 4.627881 11.018540 10.166079 21 22 23 24 25 21 C 0.000000 22 C 6.866047 0.000000 23 C 5.042170 8.845230 0.000000 24 C 7.829776 2.537581 9.798962 0.000000 25 C 2.089265 7.657323 5.584281 7.960694 0.000000 26 C 8.845128 3.024946 11.094860 1.402994 9.047985 27 C 8.033126 3.775419 9.765290 1.402328 7.815741 28 C 9.893162 4.408203 12.199994 2.424435 9.883927 29 C 9.171601 4.957121 10.999090 2.425248 8.764760 30 C 10.045845 5.216196 12.161754 2.801336 9.758883 31 C 11.276755 6.620956 13.432106 4.229669 10.841311 32 H 4.932010 4.210949 4.841092 5.685727 6.022759 33 H 3.200115 3.815478 6.125152 4.664038 3.871843 34 H 2.643614 4.597394 5.108421 6.057946 4.134140 35 H 6.396561 4.866037 5.721293 4.888645 6.516188 36 H 6.130562 5.780877 4.309336 6.389472 6.558206 37 H 6.992794 4.639498 5.926772 5.349837 7.579179 38 H 3.677932 5.658767 5.111614 5.628839 3.139498 39 H 4.679671 7.270572 3.372115 7.416518 4.259797 40 H 5.012503 8.510649 2.162090 9.982562 6.284457 41 H 5.758311 9.427365 2.144634 9.833769 5.503210 42 H 1.081216 6.931777 5.145088 8.216190 3.149034 43 H 7.601106 1.080576 9.816603 2.947895 8.462601 44 H 3.135066 8.477434 6.168244 8.526017 1.081473 45 H 8.967901 2.727733 11.334706 2.165073 9.396357 46 H 7.457505 4.040556 8.866126 2.146361 7.138408 47 H 10.728531 5.067711 13.186988 3.407544 10.778308 48 H 9.522759 5.899274 11.156541 3.408636 8.895542 26 27 28 29 30 26 C 0.000000 27 C 2.413970 0.000000 28 C 1.384362 2.787970 0.000000 29 C 2.789088 1.385324 2.426751 0.000000 30 C 2.411064 2.410264 1.402383 1.401160 0.000000 31 C 3.716421 3.716629 2.451652 2.451502 1.428333 32 H 6.807337 6.136580 8.074223 7.515372 8.388628 33 H 5.714005 5.013565 6.825535 6.248953 7.061167 34 H 7.062721 6.546426 8.289862 7.853459 8.644465 35 H 6.239375 4.656990 7.175415 5.844962 7.010879 36 H 7.695374 6.340169 8.750480 7.580425 8.704773 37 H 6.531033 5.511537 7.621052 6.763845 7.726865 38 H 6.932262 5.317243 7.793958 6.393121 7.563040 39 H 8.795949 7.030056 9.683942 8.105513 9.381069 40 H 11.144340 10.248965 12.382576 11.579988 12.587322 41 H 11.208249 9.494078 12.142980 10.573364 11.858551 42 H 9.164102 8.577573 10.291966 9.771712 10.573632 43 H 2.917049 4.322755 4.253466 5.322852 5.298228 44 H 9.611625 8.233426 10.336379 9.062855 10.088005 45 H 1.084861 3.404072 2.129656 3.873861 3.387388 46 H 3.392577 1.084107 3.872003 2.146836 3.396623 47 H 2.146262 3.872665 1.084703 3.409318 2.159010 48 H 3.873926 2.147937 3.409521 1.084846 2.157828 31 32 33 34 35 31 C 0.000000 32 H 9.788347 0.000000 33 H 8.380702 3.256495 0.000000 34 H 10.008057 2.600665 1.779397 0.000000 35 H 8.251040 3.058726 4.263318 4.742317 0.000000 36 H 9.982191 2.497331 4.715270 4.522013 1.776199 37 H 9.033368 2.473797 4.857442 4.871283 1.774252 38 H 8.732774 4.031950 2.597727 3.462002 3.486074 39 H 10.530279 4.315928 4.525589 4.585163 3.533773 40 H 13.945163 4.493100 6.143647 4.648061 6.435776 41 H 13.003108 5.802368 6.596218 6.119355 5.547239 42 H 11.850462 4.893682 3.582198 2.542645 6.830323 43 H 6.632417 5.143250 4.653785 5.377164 5.922826 44 H 11.074584 6.953870 4.766670 5.186384 7.110905 45 H 4.579355 6.841977 5.877410 7.051533 6.719999 46 H 4.595393 5.567784 4.569552 6.069384 3.773220 47 H 2.674570 8.952740 7.692397 9.112531 8.203507 48 H 2.674560 8.043378 6.766964 8.398372 6.047290 36 37 38 39 40 36 H 0.000000 37 H 1.772535 0.000000 38 H 3.981143 4.817094 0.000000 39 H 3.158582 4.700491 2.404735 0.000000 40 H 4.930151 6.132449 6.043948 4.950177 0.000000 41 H 4.510450 6.278254 4.758519 2.498831 4.299137 42 H 6.396353 7.167183 4.508876 5.352462 4.656991 43 H 6.816602 5.600635 6.652608 8.330949 9.350600 44 H 7.240655 8.324926 3.662472 4.639613 7.098175 45 H 8.020542 6.769858 7.433631 9.293648 11.176258 46 H 5.491108 4.868398 4.447824 6.025233 9.499959 47 H 9.744289 8.549068 8.809248 10.735921 13.280913 48 H 7.813884 7.156657 6.506887 8.089670 11.927280 41 42 43 44 45 41 H 0.000000 42 H 6.227076 0.000000 43 H 10.472491 7.593890 0.000000 44 H 5.762123 4.166344 9.285185 0.000000 45 H 11.642421 9.164738 2.250483 10.041660 0.000000 46 H 8.482572 8.063053 4.795188 7.532141 4.296962 47 H 13.190248 11.080350 4.700888 11.236804 2.451851 48 H 10.522561 10.209909 6.345507 9.078584 4.958674 46 47 48 46 H 0.000000 47 H 4.956705 0.000000 48 H 2.479695 4.305100 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758996 0.0623576 0.0596540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6154109405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000398 0.001414 -0.000475 Rot= 0.999999 0.001041 0.000109 -0.000174 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 991. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2312 1848. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 991. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3523 229. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75106959 A.U. after 9 cycles NFock= 9 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 0.000077821 -0.000095435 0.000069185 2 9 -0.000032049 -0.000010485 0.000040610 3 9 -0.000001907 0.000003458 -0.000013330 4 8 -0.000145798 -0.000021695 -0.000028206 5 7 -0.000020373 -0.000076238 -0.000005296 6 7 -0.000113345 -0.000012851 -0.000019983 7 7 0.000027064 0.000034277 0.000059099 8 7 -0.000029377 0.000035473 0.000031597 9 7 0.000027152 0.000010374 0.000002694 10 6 0.000068740 0.000050886 -0.000047836 11 6 0.000033042 0.000003932 0.000061541 12 6 0.000004113 -0.000020238 0.000008722 13 6 -0.000005566 -0.000034765 0.000089974 14 6 -0.000009006 -0.000023345 0.000003226 15 6 0.000008656 0.000141871 -0.000110454 16 6 0.000029841 0.000012667 -0.000085838 17 6 -0.000048558 0.000011653 -0.000050625 18 6 0.000098235 -0.000061862 0.000068764 19 6 -0.000037321 -0.000006607 -0.000012106 20 6 0.000058083 0.000018871 -0.000015957 21 6 0.000004361 0.000012379 0.000021206 22 6 -0.000041034 0.000081484 -0.000074147 23 6 -0.000009002 -0.000014619 0.000057684 24 6 -0.000020399 -0.000023878 0.000049854 25 6 0.000019067 -0.000019116 -0.000060992 26 6 -0.000087859 -0.000014261 0.000009215 27 6 0.000034030 0.000009319 -0.000045547 28 6 0.000024154 0.000007912 -0.000003657 29 6 -0.000024645 0.000011776 -0.000045300 30 6 0.000023022 0.000001751 0.000016188 31 6 -0.000054978 -0.000012588 -0.000012725 32 1 0.000009172 0.000020082 -0.000018024 33 1 0.000001064 0.000008354 0.000004620 34 1 0.000018981 0.000007468 -0.000010873 35 1 0.000008965 0.000001548 -0.000021426 36 1 0.000012363 -0.000010776 -0.000005146 37 1 0.000001525 0.000002998 -0.000010489 38 1 0.000062492 -0.000019417 0.000025439 39 1 0.000004753 0.000013696 0.000002469 40 1 0.000009227 -0.000001499 0.000011761 41 1 -0.000004255 0.000003496 -0.000005158 42 1 0.000008015 -0.000016067 -0.000007733 43 1 0.000044111 0.000003093 0.000030884 44 1 -0.000007444 0.000003467 0.000008981 45 1 -0.000021169 -0.000015509 0.000025837 46 1 0.000016420 0.000005452 -0.000001053 47 1 -0.000008997 -0.000008331 0.000014426 48 1 -0.000011387 0.000001842 -0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145798 RMS 0.000039742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159579 RMS 0.000029538 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 DE= -4.04D-06 DEPred=-6.45D-06 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.4142D-01 3.6034D-01 Trust test= 6.26D-01 RLast= 1.20D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 -1 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00247 0.00329 0.00376 0.00526 Eigenvalues --- 0.00692 0.00993 0.01236 0.01377 0.01501 Eigenvalues --- 0.01796 0.01882 0.01962 0.02049 0.02075 Eigenvalues --- 0.02128 0.02136 0.02168 0.02171 0.02179 Eigenvalues --- 0.02185 0.02207 0.02212 0.02217 0.02239 Eigenvalues --- 0.02246 0.02269 0.02276 0.02286 0.02361 Eigenvalues --- 0.02492 0.02515 0.02863 0.03723 0.04283 Eigenvalues --- 0.04693 0.04834 0.04962 0.05503 0.05605 Eigenvalues --- 0.05688 0.05815 0.05863 0.06591 0.06743 Eigenvalues --- 0.07084 0.08074 0.09099 0.09303 0.12565 Eigenvalues --- 0.13260 0.14966 0.15784 0.15952 0.15995 Eigenvalues --- 0.16000 0.16003 0.16008 0.16008 0.16027 Eigenvalues --- 0.16041 0.16126 0.16269 0.16880 0.17058 Eigenvalues --- 0.17877 0.18444 0.19824 0.20275 0.21886 Eigenvalues --- 0.22410 0.22812 0.23092 0.23497 0.23557 Eigenvalues --- 0.24231 0.24304 0.24698 0.24978 0.25013 Eigenvalues --- 0.25077 0.25647 0.25886 0.26198 0.26624 Eigenvalues --- 0.27495 0.27880 0.28706 0.29594 0.30633 Eigenvalues --- 0.31910 0.32725 0.33425 0.34438 0.34466 Eigenvalues --- 0.34513 0.34709 0.34768 0.34898 0.35244 Eigenvalues --- 0.35358 0.35406 0.35430 0.35487 0.35509 Eigenvalues --- 0.35578 0.35705 0.35860 0.36162 0.36726 Eigenvalues --- 0.37094 0.41216 0.41791 0.42412 0.42659 Eigenvalues --- 0.42895 0.43772 0.44837 0.45681 0.46165 Eigenvalues --- 0.46659 0.47019 0.47470 0.47641 0.47981 Eigenvalues --- 0.48437 0.48697 0.49412 0.52086 0.52526 Eigenvalues --- 0.53044 0.55142 0.56007 0.58020 0.61910 Eigenvalues --- 0.65257 0.66719 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 RFO step: Lambda=-2.58361631D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.24385 -0.04588 0.19993 0.03626 0.56583 Iteration 1 RMS(Cart)= 0.00396985 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30079 0.00010 0.00085 -0.00029 0.00056 3.30135 R2 3.23257 -0.00006 0.00012 -0.00025 -0.00012 3.23245 R3 2.55159 0.00003 0.00037 -0.00021 0.00016 2.55175 R4 2.53092 0.00000 -0.00043 0.00038 -0.00005 2.53087 R5 2.65428 -0.00005 -0.00043 0.00017 -0.00026 2.65402 R6 1.84556 -0.00004 -0.00010 0.00000 -0.00010 1.84547 R7 2.55030 -0.00001 0.00005 -0.00003 0.00002 2.55032 R8 2.73677 -0.00002 -0.00046 0.00027 -0.00019 2.73658 R9 2.53373 0.00001 0.00031 -0.00025 0.00006 2.53379 R10 2.45383 -0.00007 -0.00029 0.00011 -0.00018 2.45365 R11 2.60103 0.00007 0.00030 -0.00014 0.00016 2.60119 R12 2.49968 -0.00000 -0.00001 -0.00000 -0.00001 2.49967 R13 2.50124 0.00003 -0.00026 0.00026 0.00001 2.50125 R14 2.55587 0.00004 0.00014 -0.00004 0.00011 2.55598 R15 2.19711 0.00002 0.00003 -0.00001 0.00002 2.19713 R16 2.94784 -0.00001 0.00074 -0.00072 0.00002 2.94786 R17 2.92120 0.00000 0.00018 -0.00021 -0.00003 2.92117 R18 2.89756 0.00003 0.00059 -0.00039 0.00021 2.89777 R19 2.89036 0.00004 0.00029 -0.00012 0.00017 2.89053 R20 2.84355 -0.00003 -0.00002 -0.00010 -0.00012 2.84344 R21 2.06807 -0.00003 -0.00017 0.00007 -0.00011 2.06796 R22 2.06558 0.00000 -0.00001 0.00002 0.00000 2.06559 R23 2.05973 -0.00002 -0.00013 0.00009 -0.00004 2.05969 R24 2.63664 -0.00000 -0.00008 -0.00003 -0.00010 2.63654 R25 2.63837 0.00005 0.00033 -0.00014 0.00018 2.63855 R26 2.06164 0.00002 0.00004 0.00002 0.00007 2.06171 R27 2.06546 -0.00001 -0.00008 0.00007 -0.00001 2.06545 R28 2.06552 -0.00000 -0.00006 0.00005 -0.00002 2.06550 R29 2.61646 0.00002 -0.00013 0.00019 0.00006 2.61652 R30 2.62908 -0.00004 -0.00020 0.00006 -0.00014 2.62893 R31 2.04877 0.00001 -0.00001 0.00001 0.00001 2.04878 R32 2.59466 -0.00008 -0.00027 0.00011 -0.00017 2.59450 R33 2.77749 -0.00011 -0.00003 -0.00031 -0.00034 2.77715 R34 2.62024 -0.00002 0.00016 -0.00021 -0.00004 2.62020 R35 2.04740 0.00000 0.00005 -0.00004 0.00001 2.04741 R36 2.61839 0.00003 0.00017 -0.00004 0.00013 2.61852 R37 2.04867 0.00001 0.00010 -0.00007 0.00003 2.04871 R38 2.04320 -0.00001 -0.00002 -0.00001 -0.00002 2.04318 R39 2.04199 0.00005 0.00012 0.00004 0.00016 2.04215 R40 2.65127 -0.00008 -0.00013 -0.00005 -0.00018 2.65110 R41 2.65002 0.00005 0.00042 -0.00030 0.00012 2.65014 R42 2.04369 -0.00000 -0.00001 0.00001 -0.00000 2.04368 R43 2.61606 0.00001 -0.00007 0.00011 0.00004 2.61610 R44 2.05009 0.00003 0.00008 -0.00002 0.00005 2.05014 R45 2.61788 -0.00002 -0.00022 0.00015 -0.00007 2.61781 R46 2.04867 -0.00001 -0.00017 0.00017 0.00001 2.04867 R47 2.65012 0.00004 0.00024 -0.00016 0.00008 2.65020 R48 2.04979 0.00000 0.00005 -0.00004 0.00001 2.04980 R49 2.64781 0.00003 0.00013 -0.00000 0.00012 2.64793 R50 2.05006 0.00000 0.00008 -0.00007 0.00001 2.05007 R51 2.69916 -0.00002 -0.00019 0.00012 -0.00007 2.69909 A1 1.56386 -0.00001 -0.00010 0.00000 -0.00010 1.56376 A2 1.86856 0.00003 0.00063 0.00003 0.00066 1.86923 A3 2.09814 -0.00001 -0.00040 0.00003 -0.00036 2.09777 A4 1.91099 -0.00001 0.00009 -0.00015 -0.00006 1.91093 A5 2.27334 0.00002 0.00030 0.00014 0.00044 2.27379 A6 1.95572 -0.00005 0.00009 -0.00022 -0.00013 1.95559 A7 1.79350 0.00002 -0.00001 0.00009 0.00009 1.79359 A8 1.79151 -0.00001 0.00028 -0.00027 0.00002 1.79152 A9 1.87344 0.00001 0.00053 -0.00030 0.00023 1.87367 A10 1.90426 0.00005 0.00046 0.00021 0.00067 1.90493 A11 1.93209 -0.00006 -0.00018 -0.00029 -0.00047 1.93162 A12 1.92012 -0.00008 -0.00069 0.00013 -0.00056 1.91956 A13 1.90847 0.00005 -0.00019 0.00039 0.00020 1.90867 A14 1.92482 0.00002 0.00006 -0.00014 -0.00008 1.92474 A15 1.94163 0.00004 0.00021 -0.00011 0.00011 1.94174 A16 1.96960 -0.00002 0.00021 -0.00015 0.00006 1.96966 A17 1.85541 -0.00001 -0.00052 0.00043 -0.00009 1.85532 A18 1.92037 -0.00001 -0.00010 0.00009 -0.00001 1.92036 A19 1.90041 -0.00000 0.00030 -0.00030 -0.00000 1.90041 A20 1.87288 0.00000 -0.00011 0.00004 -0.00007 1.87281 A21 1.94421 0.00002 0.00020 -0.00011 0.00009 1.94431 A22 1.89350 -0.00002 -0.00017 -0.00009 -0.00026 1.89324 A23 1.87729 -0.00000 0.00016 0.00009 0.00025 1.87754 A24 1.89597 0.00001 -0.00005 0.00030 0.00026 1.89623 A25 1.94611 -0.00001 -0.00027 -0.00002 -0.00029 1.94582 A26 1.90582 -0.00000 0.00012 -0.00019 -0.00007 1.90575 A27 2.14629 0.00011 0.00061 -0.00005 0.00056 2.14685 A28 2.10688 -0.00009 -0.00039 -0.00005 -0.00044 2.10643 A29 2.03001 -0.00002 -0.00023 0.00011 -0.00012 2.02989 A30 1.92530 0.00001 -0.00032 0.00032 0.00000 1.92530 A31 1.93056 0.00002 0.00006 0.00001 0.00007 1.93064 A32 1.92000 0.00000 0.00002 -0.00000 0.00001 1.92001 A33 1.89957 -0.00001 0.00011 -0.00013 -0.00002 1.89954 A34 1.89646 -0.00001 0.00014 -0.00015 -0.00001 1.89645 A35 1.89121 -0.00001 0.00001 -0.00006 -0.00005 1.89115 A36 1.98258 0.00000 -0.00016 0.00016 0.00001 1.98259 A37 2.10931 -0.00003 -0.00007 -0.00021 -0.00028 2.10903 A38 2.19103 0.00002 0.00018 0.00006 0.00023 2.19126 A39 2.08228 0.00005 0.00017 0.00000 0.00017 2.08245 A40 2.04310 -0.00006 -0.00037 0.00009 -0.00028 2.04282 A41 2.15780 0.00001 0.00020 -0.00009 0.00011 2.15791 A42 2.13393 0.00001 0.00007 -0.00002 0.00005 2.13398 A43 2.05679 -0.00001 -0.00058 0.00031 -0.00027 2.05652 A44 2.09244 -0.00000 0.00051 -0.00029 0.00022 2.09266 A45 2.00044 0.00005 0.00007 0.00007 0.00015 2.00059 A46 2.07705 0.00008 0.00067 -0.00047 0.00020 2.07725 A47 2.20569 -0.00013 -0.00074 0.00039 -0.00035 2.20535 A48 2.04865 -0.00000 0.00005 -0.00007 -0.00002 2.04863 A49 2.11070 -0.00001 0.00003 -0.00018 -0.00015 2.11055 A50 2.12384 0.00002 -0.00009 0.00025 0.00017 2.12400 A51 2.06649 0.00000 0.00011 -0.00009 0.00002 2.06651 A52 2.12147 0.00000 0.00022 -0.00014 0.00007 2.12155 A53 2.09522 -0.00000 -0.00033 0.00023 -0.00010 2.09513 A54 1.92679 0.00001 -0.00023 0.00025 0.00002 1.92682 A55 2.14403 -0.00002 -0.00012 -0.00004 -0.00015 2.14388 A56 2.21233 0.00001 0.00034 -0.00022 0.00013 2.21246 A57 1.92216 0.00000 0.00008 -0.00002 0.00006 1.92222 A58 2.10627 0.00001 0.00038 -0.00023 0.00016 2.10643 A59 2.25475 -0.00002 -0.00047 0.00024 -0.00022 2.25453 A60 2.06882 0.00002 0.00017 -0.00004 0.00013 2.06895 A61 2.08488 -0.00002 0.00004 -0.00012 -0.00008 2.08480 A62 2.12948 0.00000 -0.00021 0.00016 -0.00005 2.12943 A63 2.12570 -0.00016 -0.00094 0.00041 -0.00053 2.12517 A64 2.08500 0.00012 0.00063 -0.00028 0.00034 2.08534 A65 2.07249 0.00004 0.00032 -0.00013 0.00019 2.07268 A66 2.00195 -0.00001 -0.00014 0.00007 -0.00007 2.00188 A67 2.12287 0.00001 0.00001 0.00009 0.00010 2.12297 A68 2.15836 -0.00000 0.00013 -0.00016 -0.00003 2.15833 A69 2.10956 -0.00001 -0.00014 0.00004 -0.00009 2.10946 A70 2.10206 -0.00001 -0.00030 0.00025 -0.00005 2.10202 A71 2.07156 0.00003 0.00043 -0.00030 0.00014 2.07170 A72 2.11037 -0.00001 -0.00020 0.00014 -0.00006 2.11031 A73 2.07355 0.00001 -0.00000 0.00002 0.00002 2.07357 A74 2.09927 -0.00001 0.00020 -0.00016 0.00004 2.09931 A75 2.09104 -0.00001 -0.00012 0.00008 -0.00004 2.09100 A76 2.09893 -0.00002 0.00006 -0.00017 -0.00010 2.09883 A77 2.09322 0.00002 0.00006 0.00008 0.00014 2.09336 A78 2.09022 -0.00003 -0.00009 -0.00001 -0.00010 2.09012 A79 2.10007 0.00000 0.00005 -0.00007 -0.00002 2.10005 A80 2.09289 0.00003 0.00004 0.00008 0.00012 2.09301 A81 2.09270 0.00002 0.00023 -0.00013 0.00010 2.09280 A82 2.09460 0.00000 -0.00017 0.00012 -0.00005 2.09455 A83 2.09588 -0.00002 -0.00007 0.00002 -0.00005 2.09583 A84 3.14188 -0.00003 0.00046 -0.00080 -0.00034 3.14155 A85 3.14163 -0.00001 0.00011 -0.00022 -0.00011 3.14152 D1 0.00622 0.00004 0.00222 -0.00149 0.00073 0.00695 D2 3.12449 0.00001 -0.00004 -0.00077 -0.00081 3.12368 D3 -0.00311 -0.00004 -0.00260 0.00175 -0.00085 -0.00396 D4 3.13891 -0.00001 -0.00025 0.00026 0.00001 3.13892 D5 -2.81714 0.00007 0.00531 0.00108 0.00639 -2.81075 D6 -0.73699 0.00001 0.00504 0.00118 0.00622 -0.73077 D7 1.38429 0.00003 0.00531 0.00096 0.00627 1.39056 D8 3.10543 -0.00000 0.00045 -0.00039 0.00005 3.10548 D9 0.00041 -0.00002 0.00036 -0.00084 -0.00048 -0.00008 D10 -0.98069 -0.00003 -0.00404 0.00020 -0.00384 -0.98452 D11 1.10543 -0.00001 -0.00408 0.00046 -0.00363 1.10180 D12 -3.11828 -0.00002 -0.00394 0.00023 -0.00371 -3.12199 D13 2.11573 -0.00001 -0.00394 0.00074 -0.00320 2.11253 D14 -2.08134 0.00001 -0.00398 0.00100 -0.00299 -2.08433 D15 -0.02186 -0.00001 -0.00384 0.00077 -0.00307 -0.02493 D16 -0.00547 0.00001 -0.00013 0.00048 0.00035 -0.00513 D17 -3.13949 0.00000 -0.00025 0.00036 0.00011 -3.13938 D18 -3.10566 -0.00000 -0.00022 -0.00002 -0.00023 -3.10589 D19 0.04351 -0.00001 -0.00033 -0.00014 -0.00047 0.04304 D20 -0.00745 -0.00002 -0.00115 0.00077 -0.00038 -0.00783 D21 -3.12445 0.00002 0.00124 0.00002 0.00125 -3.12320 D22 0.00506 -0.00002 -0.00094 0.00064 -0.00031 0.00476 D23 -3.13634 -0.00001 -0.00060 0.00035 -0.00025 -3.13659 D24 0.00483 0.00002 -0.00048 0.00095 0.00048 0.00531 D25 -3.14136 0.00001 0.00010 0.00005 0.00015 -3.14121 D26 0.00781 -0.00000 -0.00015 0.00010 -0.00005 0.00776 D27 3.14146 0.00001 -0.00003 0.00022 0.00020 -3.14153 D28 -0.00800 -0.00001 0.00040 -0.00068 -0.00028 -0.00828 D29 3.13830 0.00000 -0.00019 0.00025 0.00006 3.13835 D30 -0.92549 0.00003 0.00066 0.00089 0.00155 -0.92394 D31 1.24285 0.00003 0.00085 0.00081 0.00166 1.24451 D32 -2.99193 0.00002 0.00050 0.00105 0.00155 -2.99038 D33 -2.99544 0.00001 0.00017 0.00074 0.00092 -2.99452 D34 -0.82709 0.00001 0.00036 0.00067 0.00103 -0.82606 D35 1.22131 -0.00000 0.00001 0.00090 0.00092 1.22223 D36 1.17135 -0.00001 0.00065 0.00059 0.00124 1.17258 D37 -2.94349 -0.00000 0.00084 0.00051 0.00135 -2.94214 D38 -0.89509 -0.00002 0.00049 0.00075 0.00124 -0.89385 D39 1.16836 -0.00001 -0.00080 -0.00113 -0.00193 1.16643 D40 -0.91629 -0.00001 -0.00068 -0.00115 -0.00183 -0.91813 D41 -3.01736 -0.00001 -0.00064 -0.00110 -0.00174 -3.01910 D42 -3.06392 -0.00001 -0.00028 -0.00130 -0.00158 -3.06550 D43 1.13461 -0.00001 -0.00016 -0.00132 -0.00148 1.13313 D44 -0.96645 -0.00001 -0.00012 -0.00127 -0.00139 -0.96784 D45 -0.95733 0.00001 -0.00092 -0.00082 -0.00174 -0.95907 D46 -3.04198 0.00001 -0.00080 -0.00084 -0.00164 -3.04362 D47 1.14014 0.00002 -0.00076 -0.00079 -0.00155 1.13859 D48 -3.09422 -0.00001 -0.00042 -0.00101 -0.00143 -3.09565 D49 0.05184 -0.00002 -0.00066 -0.00123 -0.00190 0.04994 D50 1.12846 -0.00003 -0.00085 -0.00071 -0.00156 1.12690 D51 -2.00867 -0.00003 -0.00109 -0.00093 -0.00203 -2.01070 D52 -0.98509 0.00002 0.00009 -0.00103 -0.00095 -0.98604 D53 2.16096 0.00002 -0.00016 -0.00125 -0.00141 2.15955 D54 1.12741 -0.00000 0.00071 -0.00112 -0.00041 1.12700 D55 -0.97515 -0.00001 0.00075 -0.00118 -0.00043 -0.97558 D56 -3.06387 -0.00001 0.00069 -0.00111 -0.00042 -3.06428 D57 -1.06852 0.00000 0.00035 -0.00091 -0.00056 -1.06908 D58 3.11210 -0.00000 0.00039 -0.00097 -0.00058 3.11152 D59 1.02339 -0.00000 0.00034 -0.00090 -0.00056 1.02282 D60 -3.11662 0.00000 0.00038 -0.00084 -0.00046 -3.11708 D61 1.06400 -0.00000 0.00042 -0.00089 -0.00048 1.06352 D62 -1.02471 -0.00000 0.00036 -0.00083 -0.00047 -1.02518 D63 1.91660 0.00000 0.00346 0.00116 0.00462 1.92122 D64 -1.25125 -0.00003 0.00091 0.00198 0.00288 -1.24837 D65 -2.18662 0.00003 0.00381 0.00098 0.00480 -2.18182 D66 0.92872 -0.00000 0.00126 0.00179 0.00306 0.93177 D67 -0.12148 0.00003 0.00405 0.00070 0.00475 -0.11673 D68 2.99386 -0.00001 0.00150 0.00151 0.00301 2.99687 D69 -0.00197 0.00000 0.00056 -0.00030 0.00027 -0.00171 D70 3.14082 0.00000 0.00014 -0.00020 -0.00007 3.14076 D71 3.13534 0.00001 0.00080 -0.00008 0.00071 3.13605 D72 -0.00505 0.00000 0.00037 0.00001 0.00038 -0.00467 D73 -3.14159 -0.00000 -0.00019 0.00026 0.00007 -3.14152 D74 0.00841 -0.00000 -0.00034 0.00031 -0.00002 0.00839 D75 0.00418 -0.00000 -0.00042 0.00006 -0.00037 0.00381 D76 -3.12901 -0.00001 -0.00057 0.00011 -0.00046 -3.12947 D77 -3.13817 -0.00000 -0.00049 0.00003 -0.00046 -3.13863 D78 0.00330 -0.00000 -0.00036 0.00003 -0.00033 0.00298 D79 0.00224 -0.00000 -0.00007 -0.00006 -0.00013 0.00211 D80 -3.13947 0.00000 0.00006 -0.00006 0.00000 -3.13947 D81 -0.00064 0.00000 0.00018 -0.00007 0.00012 -0.00052 D82 -3.14090 0.00000 0.00010 -0.00001 0.00008 -3.14082 D83 3.13238 0.00000 0.00033 -0.00012 0.00021 3.13259 D84 -0.00789 0.00000 0.00024 -0.00006 0.00018 -0.00771 D85 -0.00030 0.00005 0.00259 -0.00174 0.00085 0.00054 D86 3.14082 0.00000 -0.00002 -0.00009 -0.00011 3.14071 D87 3.14108 0.00004 0.00222 -0.00143 0.00079 -3.14132 D88 -0.00098 -0.00000 -0.00039 0.00022 -0.00017 -0.00115 D89 -3.10003 -0.00001 -0.00272 -0.00005 -0.00277 -3.10280 D90 0.04206 -0.00001 -0.00298 0.00014 -0.00283 0.03923 D91 0.04178 -0.00000 -0.00234 -0.00037 -0.00271 0.03907 D92 -3.09931 -0.00000 -0.00259 -0.00018 -0.00277 -3.10208 D93 -3.14144 -0.00000 -0.00004 -0.00000 -0.00004 -3.14148 D94 0.00167 -0.00000 -0.00020 0.00005 -0.00015 0.00152 D95 0.00027 -0.00000 -0.00017 -0.00000 -0.00017 0.00009 D96 -3.13980 -0.00000 -0.00033 0.00005 -0.00028 -3.14009 D97 3.14069 -0.00000 -0.00002 0.00006 0.00004 3.14074 D98 -0.00244 0.00000 0.00014 0.00001 0.00016 -0.00228 D99 -0.00220 0.00000 0.00006 0.00001 0.00008 -0.00213 D100 3.13785 0.00000 0.00023 -0.00004 0.00019 3.13804 D101 -3.13983 -0.00000 -0.00033 0.00020 -0.00013 -3.13996 D102 0.00463 -0.00000 -0.00029 0.00020 -0.00009 0.00454 D103 0.00127 -0.00000 -0.00008 0.00000 -0.00007 0.00119 D104 -3.13747 0.00000 -0.00004 0.00001 -0.00003 -3.13749 D105 3.14027 0.00000 0.00027 -0.00023 0.00005 3.14032 D106 -0.00011 0.00000 0.00026 -0.00013 0.00013 0.00002 D107 -0.00084 -0.00000 0.00003 -0.00004 -0.00001 -0.00085 D108 -3.14121 -0.00000 0.00001 0.00005 0.00007 -3.14114 D109 -0.00082 0.00000 0.00003 0.00007 0.00010 -0.00072 D110 -3.14101 0.00000 0.00007 -0.00003 0.00004 -3.14097 D111 3.13796 -0.00000 -0.00001 0.00006 0.00005 3.13802 D112 -0.00223 -0.00000 0.00003 -0.00003 -0.00000 -0.00223 D113 -0.00003 0.00000 0.00006 0.00000 0.00007 0.00004 D114 -3.14100 -0.00000 -0.00007 0.00012 0.00005 -3.14095 D115 3.14033 0.00000 0.00008 -0.00009 -0.00001 3.14031 D116 -0.00064 -0.00000 -0.00005 0.00002 -0.00003 -0.00067 D117 -0.00007 0.00000 0.00006 -0.00010 -0.00004 -0.00011 D118 -3.14125 0.00000 0.00003 -0.00012 -0.00009 -3.14134 D119 3.14013 -0.00000 0.00002 -0.00001 0.00001 3.14014 D120 -0.00105 -0.00000 -0.00001 -0.00002 -0.00004 -0.00109 D121 0.00049 -0.00000 -0.00011 0.00007 -0.00004 0.00045 D122 -3.14151 -0.00000 -0.00007 0.00008 0.00001 -3.14150 D123 3.14147 -0.00000 0.00002 -0.00005 -0.00002 3.14144 D124 -0.00054 -0.00000 0.00006 -0.00003 0.00003 -0.00051 Item Value Threshold Converged? Maximum Force 0.000160 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.023118 0.000006 NO RMS Displacement 0.003971 0.000004 NO Predicted change in Energy=-1.147075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751066 -1.703416 2.563895 2 9 0 -3.564914 -1.132037 1.730065 3 9 0 -6.998661 -1.093161 -1.442821 4 8 0 -0.863725 0.291705 -1.250838 5 7 0 -2.133114 2.032738 0.737459 6 7 0 1.550186 -1.020856 0.229538 7 7 0 -1.830309 2.737945 -0.372647 8 7 0 -3.510683 3.732451 0.750582 9 7 0 8.654280 0.922329 -1.677629 10 6 0 -1.554369 -0.208718 -0.135018 11 6 0 -0.884687 -1.561549 0.258401 12 6 0 -1.432857 0.799492 1.030443 13 6 0 -3.029552 -0.451928 -0.475757 14 6 0 -0.802831 -2.508830 -0.939780 15 6 0 0.479237 -1.382882 0.868203 16 6 0 -3.962496 -0.897464 0.461093 17 6 0 -3.506996 -0.235986 -1.769962 18 6 0 2.650613 -0.967293 1.054715 19 6 0 -5.297264 -1.120394 0.168146 20 6 0 -4.838189 -0.445973 -2.115197 21 6 0 -3.136436 2.636174 1.390930 22 6 0 2.402591 -1.306491 2.361779 23 6 0 -5.712239 -0.885160 -1.133766 24 6 0 3.946754 -0.567061 0.489411 25 6 0 -2.686371 3.745059 -0.321699 26 6 0 5.114027 -0.537192 1.267043 27 6 0 4.027301 -0.203311 -0.862590 28 6 0 6.325086 -0.155251 0.715710 29 6 0 5.233445 0.180264 -1.425706 30 6 0 6.391704 0.206697 -0.637564 31 6 0 7.638965 0.601166 -1.210945 32 1 0 -1.526389 -2.011258 1.022284 33 1 0 -0.375492 1.029753 1.184532 34 1 0 -1.849705 0.395491 1.952935 35 1 0 -0.147375 -2.093593 -1.706760 36 1 0 -1.793887 -2.669523 -1.371766 37 1 0 -0.403568 -3.476392 -0.624978 38 1 0 -1.064913 1.245565 -1.308986 39 1 0 -2.800414 0.099495 -2.520703 40 1 0 -5.984775 -1.465094 0.931273 41 1 0 -5.196380 -0.275272 -3.124105 42 1 0 -3.549445 2.252852 2.313692 43 1 0 3.085527 -1.345121 3.198399 44 1 0 -2.706901 4.511272 -1.084637 45 1 0 5.083676 -0.816808 2.314841 46 1 0 3.125700 -0.225691 -1.464180 47 1 0 7.221646 -0.136272 1.325964 48 1 0 5.284728 0.460346 -2.472524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432768 0.000000 3 F 8.745539 4.675397 0.000000 4 O 4.597853 4.267230 6.292229 0.000000 5 N 5.060950 3.612633 6.180487 2.931871 0.000000 6 N 2.560020 5.331809 8.711188 3.121105 4.811353 7 N 5.917133 4.733605 6.521849 2.773011 1.349571 8 N 7.141376 4.962415 6.345356 4.780251 2.187897 9 N 9.345901 12.850740 15.783913 9.548417 11.110064 10 C 3.851401 2.893673 5.668589 1.404445 2.473922 11 C 2.830391 3.087701 6.363508 2.390146 3.834967 12 C 3.658626 2.960734 6.377880 2.405411 1.448135 13 C 5.009868 2.369560 4.135241 2.417550 2.906727 14 C 3.916507 4.080777 6.375381 2.818415 5.020819 15 C 1.746998 4.142570 7.832224 3.016310 4.302084 16 C 5.223887 1.350328 3.589079 3.734596 3.465414 17 C 6.250341 3.613371 3.610194 2.744964 3.649907 18 C 2.535307 6.254280 9.968050 4.387622 5.655517 19 C 6.531601 2.332544 2.343227 4.864545 4.503132 20 C 7.396947 4.108278 2.353419 4.133720 4.647481 21 C 5.943110 3.807626 6.070821 4.200082 1.340826 22 C 1.710537 6.003384 10.144163 5.125822 5.861867 23 C 7.491097 3.587963 1.339277 4.990671 4.982544 24 C 3.975828 7.634369 11.127103 5.187163 6.617045 25 C 7.058931 5.363547 6.577319 4.013850 2.088050 26 C 4.698653 8.711616 12.424560 6.539138 7.707532 27 C 4.972407 8.076269 11.077019 4.931320 6.746168 28 C 6.073081 9.989752 13.530011 7.466331 8.736643 29 C 6.289427 9.438864 12.298224 6.100695 7.897919 30 C 6.761263 10.321440 13.477387 7.281799 8.825964 31 C 8.185577 11.712405 14.737185 8.508413 10.066737 32 H 2.767333 2.330144 6.071689 3.303006 4.099164 33 H 3.262206 3.891446 7.434791 2.591161 2.072459 34 H 3.397453 2.307587 6.344998 3.353669 2.058709 35 H 4.381544 4.941248 6.928972 2.531930 5.190758 36 H 4.785350 3.888671 5.438717 3.106234 5.164800 37 H 3.826948 4.586540 7.060023 3.847337 5.932797 38 H 5.195525 4.597699 6.379414 0.976580 2.438982 39 H 6.458841 4.491120 4.495502 2.323846 3.846861 40 H 6.934970 2.569965 2.608184 5.837217 5.206504 41 H 8.352548 5.192176 2.596898 4.754207 5.442626 42 H 5.848850 3.434870 6.099532 4.874943 2.130482 43 H 2.445543 6.813941 11.103841 6.170212 6.685834 44 H 7.993227 6.364407 7.068039 4.607567 3.129281 45 H 4.429403 8.674068 12.656195 7.022425 7.917709 46 H 4.903871 7.469203 10.161479 4.028490 6.132116 47 H 6.771766 10.839960 14.518917 8.496841 9.620939 48 H 7.113472 9.925402 12.423982 6.270920 8.234124 6 7 8 9 10 6 N 0.000000 7 N 5.091066 0.000000 8 N 6.962600 2.252631 0.000000 9 N 7.607983 10.720356 12.719250 0.000000 10 C 3.229664 2.969079 4.488236 10.386310 0.000000 11 C 2.494351 4.447255 5.929969 10.045385 1.559938 12 C 3.585200 2.425743 3.605264 10.445050 1.545818 13 C 4.668524 3.409414 4.386847 11.825608 1.533433 14 C 3.019612 5.376430 7.010234 10.087330 2.550091 15 C 1.298418 4.884150 6.488445 8.867164 2.553560 16 C 5.518922 4.296224 4.660906 12.925510 2.574644 17 C 5.494461 3.688907 4.701240 12.216663 2.546868 18 C 1.376491 5.987053 7.755105 6.861516 4.435400 19 C 6.848448 5.215267 5.203960 14.220590 3.864236 20 C 6.829319 4.713932 5.237766 13.568730 3.841987 21 C 6.056989 2.196937 1.323605 12.303427 3.595117 22 C 2.314008 6.461578 7.934337 7.769689 4.805896 23 C 7.390522 5.364286 5.451600 14.489985 4.329312 24 C 2.452959 6.711234 8.612048 5.392137 5.548034 25 C 6.400486 1.322769 1.352566 11.765064 4.116872 26 C 3.743169 7.851045 9.637541 4.830599 6.822110 27 C 2.827936 6.572870 8.655273 4.831179 5.628893 28 C 4.877019 8.721558 10.576285 3.509187 7.925429 29 C 4.212947 7.585992 9.685764 3.509450 6.920376 30 C 5.069423 8.606910 10.602602 2.590968 7.972779 31 C 6.463681 9.743495 11.745943 1.162672 9.291443 32 H 3.327860 4.959146 6.082881 10.933503 2.142261 33 H 2.970732 2.731157 4.162008 9.473136 2.159809 34 H 4.066373 3.300879 3.916606 11.126197 2.193591 35 H 2.789575 5.287332 7.161924 9.304072 2.828915 36 H 4.057721 5.499115 6.959671 11.052563 2.764502 37 H 3.252231 6.381006 7.969551 10.124299 3.498871 38 H 3.787145 1.920874 4.050705 9.731552 1.932022 39 H 5.267516 3.537890 4.940057 11.515113 2.709080 40 H 7.580594 6.051887 5.759189 15.060149 4.726939 41 H 7.570928 5.289653 5.823798 13.977386 4.712039 42 H 6.408361 3.226014 2.152680 12.908595 4.004477 43 H 3.358059 7.320467 8.676608 7.741317 5.825094 44 H 7.103118 2.102388 2.149572 11.929317 4.950598 45 H 4.108002 8.225694 9.849146 5.631485 7.101777 46 H 2.446061 5.876785 8.038261 5.650549 4.865184 47 H 5.843809 9.648019 11.422826 3.492084 8.897087 48 H 4.841684 7.760199 9.922416 3.492731 7.258432 11 12 13 14 15 11 C 0.000000 12 C 2.543827 0.000000 13 C 2.524024 2.526683 0.000000 14 C 1.529601 3.901757 3.066667 0.000000 15 C 1.504682 2.906059 3.870982 2.486013 0.000000 16 C 3.155155 3.098853 1.395196 3.813453 4.486686 17 C 3.570417 3.635456 1.396263 3.628709 4.915825 18 C 3.672274 4.449364 5.905270 4.275584 2.218643 19 C 4.435493 4.400359 2.450301 4.832720 5.824683 20 C 4.744329 4.800262 2.441099 4.681998 6.168751 21 C 4.896312 2.530915 3.610030 6.111382 5.431311 22 C 3.910939 4.573651 6.187897 4.756116 2.436369 23 C 5.069604 5.082810 2.795974 5.174574 6.526099 24 C 4.938137 5.576773 7.043696 5.326501 3.582280 25 C 5.634064 3.475047 4.213812 6.560555 6.142697 26 C 6.168568 6.686135 8.328416 6.615636 4.728166 27 C 5.218147 5.865366 7.071819 5.352714 4.120169 28 C 7.359866 7.822805 9.434875 7.686819 5.975307 29 C 6.580400 7.131318 8.341414 6.626008 5.505265 30 C 7.541572 8.022307 9.445636 7.695892 6.304869 31 C 8.915657 9.346716 10.745546 9.000529 7.714986 32 H 1.094320 2.812318 2.633464 2.149606 2.107399 33 H 2.798543 1.093062 3.463520 4.149324 2.579037 34 H 2.762736 1.089941 2.829966 4.230700 3.124615 35 H 2.165308 4.185055 3.537990 1.091010 2.743755 36 H 2.170644 4.234975 2.692104 1.092990 3.440930 37 H 2.162974 4.699260 4.008172 1.093017 2.718771 38 H 3.220106 2.409833 2.726822 3.781599 3.746104 39 H 3.761981 3.869218 2.130346 3.645959 4.943504 40 H 5.145188 5.085090 3.426307 5.607385 6.464842 41 H 5.629081 5.707845 3.426383 5.391042 7.026944 42 H 5.086729 2.870353 3.920096 6.387690 5.615894 43 H 4.945000 5.451165 7.189674 5.796385 3.496282 44 H 6.481002 4.458034 5.010808 7.275184 6.978977 45 H 6.356488 6.835738 8.587494 6.935882 4.859431 46 H 4.564538 5.296659 6.238212 4.573956 3.712530 47 H 8.299622 8.709960 10.413112 8.669190 6.871948 48 H 7.043273 7.583650 8.599220 6.944328 6.136017 16 17 18 19 20 16 C 0.000000 17 C 2.371210 0.000000 18 C 6.640065 6.813938 0.000000 19 C 1.384601 2.782715 7.998636 0.000000 20 C 2.758251 1.391171 8.148758 2.424716 0.000000 21 C 3.746140 4.286940 6.825536 4.502907 4.968754 22 C 6.655392 7.289752 1.372948 8.008397 8.556442 23 C 2.367557 2.385219 8.644852 1.386548 1.385660 24 C 7.916199 7.795689 1.469604 9.266135 9.163726 25 C 4.877937 4.315045 7.251494 5.543405 5.041002 26 C 9.119354 9.145281 2.509678 10.485355 10.511635 27 C 8.128397 7.588809 2.480927 9.426079 8.956831 28 C 10.317463 10.141741 3.778372 11.675202 11.520298 29 C 9.449171 8.757116 3.760372 10.729767 10.114612 30 C 10.470705 9.973092 4.270577 11.791620 11.345478 31 C 11.816746 11.191325 5.698854 13.122944 12.553626 32 H 2.736803 3.856297 4.305608 3.967705 4.823061 33 H 4.135713 4.487477 3.627996 5.466261 5.742964 34 H 2.891576 4.123754 4.787153 4.167618 5.117499 35 H 4.548127 3.839498 4.089380 5.566304 4.988508 36 H 3.347003 3.002566 5.342188 4.128533 3.842478 37 H 4.527294 4.630603 4.294760 5.488901 5.574052 38 H 4.015188 2.893313 4.928383 5.068774 4.212943 39 H 3.351935 1.084167 6.605705 3.866820 2.148138 40 H 2.152415 3.866105 8.650605 1.083445 3.410901 41 H 3.842296 2.165471 8.917215 3.400490 1.084129 42 H 3.677937 4.782505 7.098948 4.363144 5.344116 43 H 7.574158 8.329235 2.219749 8.916508 9.582695 44 H 5.763699 4.862745 7.955781 6.324169 5.493516 45 H 9.234507 9.530090 2.744150 10.604922 10.872266 46 H 7.375668 6.639749 2.668429 8.626199 7.993490 47 H 11.243328 11.166846 4.653871 12.610794 12.545004 48 H 9.795963 8.847196 4.627973 11.020455 10.169688 21 22 23 24 25 21 C 0.000000 22 C 6.867895 0.000000 23 C 5.040698 8.845723 0.000000 24 C 7.825921 2.537116 9.799593 0.000000 25 C 2.089326 7.656158 5.590550 7.953027 0.000000 26 C 8.840574 3.023599 11.094728 1.402901 9.039247 27 C 8.028708 3.775347 9.767143 1.402394 7.807406 28 C 9.887790 4.406911 12.200431 2.424306 9.873956 29 C 9.166233 4.956734 11.001288 2.425230 8.755003 30 C 10.040050 5.215248 12.163215 2.801170 9.748397 31 C 11.270327 6.619903 13.433903 4.229466 10.829930 32 H 4.932218 4.210443 4.841279 5.685504 6.023872 33 H 3.200937 3.815979 6.125541 4.659917 3.870630 34 H 2.644275 4.598469 5.107539 6.055357 4.134438 35 H 6.395378 4.865682 5.723315 4.890334 6.515731 36 H 6.130689 5.779934 4.312085 6.390562 6.560947 37 H 6.992561 4.637210 5.929193 5.350829 7.579744 38 H 3.676214 5.657835 5.115498 5.624648 3.138683 39 H 4.674240 7.272323 3.372220 7.418178 4.258963 40 H 5.014451 8.509960 2.162171 9.981833 6.292464 41 H 5.753731 9.428822 2.144651 9.835626 5.506059 42 H 1.081204 6.935269 5.139043 8.214189 3.149105 43 H 7.604636 1.080661 9.817327 2.947152 8.462614 44 H 3.135112 8.475321 6.177050 8.516938 1.081471 45 H 8.963646 2.725841 11.333549 2.164985 9.388057 46 H 7.453608 4.040913 8.868666 2.146435 7.131080 47 H 10.722898 5.066124 13.186981 3.407391 10.767931 48 H 9.517169 5.899060 11.159567 3.408636 8.885596 26 27 28 29 30 26 C 0.000000 27 C 2.414081 0.000000 28 C 1.384381 2.788038 0.000000 29 C 2.789248 1.385284 2.426915 0.000000 30 C 2.411090 2.410217 1.402424 1.401225 0.000000 31 C 3.716395 3.716537 2.451620 2.451491 1.428296 32 H 6.806461 6.137173 8.073687 7.516035 8.388720 33 H 5.709374 5.009566 6.820688 6.244610 7.056373 34 H 7.059313 6.544077 8.286208 7.850640 8.641016 35 H 6.240853 4.659797 7.177624 5.848302 7.013849 36 H 7.696066 6.342530 8.751962 7.583375 8.707215 37 H 6.531653 5.513811 7.622480 6.766699 7.729232 38 H 6.927731 5.313112 7.789338 6.388881 7.558519 39 H 8.797202 7.032689 9.685763 8.108540 9.383642 40 H 11.142583 10.249474 12.381230 11.580631 12.587032 41 H 11.209607 9.497153 12.145072 10.577018 11.861656 42 H 9.161635 8.574881 10.288774 9.768207 10.569915 43 H 2.915081 4.322303 4.251385 5.321907 5.296561 44 H 9.601266 8.223508 10.324461 9.051135 10.075409 45 H 1.084890 3.404170 2.129783 3.874052 3.387505 46 H 3.392648 1.084111 3.872074 2.146827 3.396621 47 H 2.146221 3.872738 1.084707 3.409520 2.159137 48 H 3.874092 2.147895 3.409713 1.084852 2.157966 31 32 33 34 35 31 C 0.000000 32 H 9.788554 0.000000 33 H 8.375770 3.255555 0.000000 34 H 10.004363 2.600594 1.779335 0.000000 35 H 8.254371 3.058781 4.262265 4.742029 0.000000 36 H 9.985087 2.497267 4.714992 4.522285 1.776209 37 H 9.036158 2.474028 4.855971 4.871183 1.774266 38 H 8.728251 4.031709 2.596057 3.461020 3.485696 39 H 10.533174 4.316384 4.524864 4.583111 3.537054 40 H 13.945064 4.492637 6.144303 4.648051 6.436573 41 H 13.006706 5.803018 6.596090 6.117720 5.550460 42 H 11.846165 4.893171 3.583985 2.543433 6.828594 43 H 6.630546 5.142858 4.655571 5.379352 5.922200 44 H 11.060824 6.955295 4.765036 5.186645 7.110728 45 H 4.579445 6.840349 5.872811 7.047866 6.720666 46 H 4.595365 5.568904 4.566198 6.067718 3.776364 47 H 2.674674 8.951866 7.687400 9.108527 8.205546 48 H 2.674667 8.044490 6.762868 8.395775 6.051177 36 37 38 39 40 36 H 0.000000 37 H 1.772489 0.000000 38 H 3.982871 4.816859 0.000000 39 H 3.162374 4.703787 2.407010 0.000000 40 H 4.931347 6.133279 6.047436 4.950175 0.000000 41 H 4.514431 6.282026 4.761997 2.499039 4.299225 42 H 6.394870 7.166349 4.506809 5.345033 4.654572 43 H 6.815360 5.597706 6.652393 8.333027 9.350115 44 H 7.244298 8.325828 3.662144 4.640562 7.108116 45 H 8.020255 6.769473 7.429042 9.294136 11.173413 46 H 5.493923 4.871042 4.444089 6.028334 9.501320 47 H 9.745508 8.550231 8.804516 10.737509 13.278972 48 H 7.817578 7.160170 6.502948 8.093334 11.928741 41 42 43 44 45 41 H 0.000000 42 H 6.218798 0.000000 43 H 10.474188 7.599406 0.000000 44 H 5.767837 4.166412 9.284071 0.000000 45 H 11.642807 9.162619 2.247752 10.031849 0.000000 46 H 8.486155 8.060587 4.795246 7.523438 4.296986 47 H 13.192035 11.076999 4.698383 11.224380 2.451922 48 H 10.527075 10.206055 6.344728 9.066552 4.958872 46 47 48 46 H 0.000000 47 H 4.956780 0.000000 48 H 2.479678 4.305359 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758395 0.0623880 0.0596452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5243140397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000067 -0.000250 0.000084 Rot= 1.000000 -0.000107 -0.000010 -0.000023 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3479 3053. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3479 3053. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107075 A.U. after 8 cycles NFock= 8 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 0.000006614 0.000005788 -0.000010454 2 9 0.000001972 -0.000001592 -0.000014379 3 9 -0.000023940 -0.000002636 -0.000006508 4 8 0.000005080 0.000016373 -0.000004574 5 7 -0.000008508 0.000045878 0.000005711 6 7 -0.000009783 -0.000005032 0.000005918 7 7 -0.000004698 -0.000014163 -0.000015307 8 7 -0.000018441 0.000008831 0.000007258 9 7 0.000000781 0.000002577 -0.000000406 10 6 -0.000012030 -0.000013018 0.000013461 11 6 -0.000005924 0.000014413 -0.000007008 12 6 0.000003988 -0.000014647 -0.000010490 13 6 0.000002775 0.000002942 0.000005273 14 6 0.000001199 0.000012248 0.000009749 15 6 -0.000006929 -0.000024533 -0.000000278 16 6 0.000019672 0.000004368 0.000010505 17 6 0.000009318 0.000000298 0.000006258 18 6 0.000013549 0.000008413 -0.000001757 19 6 -0.000025398 -0.000002148 -0.000020708 20 6 -0.000010134 0.000002579 -0.000005953 21 6 0.000006129 -0.000021103 -0.000001241 22 6 -0.000004432 -0.000010883 0.000002403 23 6 0.000033985 0.000002281 0.000024838 24 6 -0.000011082 0.000003937 -0.000014809 25 6 0.000024266 -0.000016481 0.000020896 26 6 0.000013488 -0.000006777 -0.000010071 27 6 -0.000000719 -0.000000710 0.000019179 28 6 0.000004123 0.000005513 -0.000013372 29 6 0.000012873 0.000006253 -0.000005275 30 6 -0.000007435 -0.000003372 0.000009877 31 6 0.000001004 0.000002807 -0.000005292 32 1 -0.000006120 -0.000006084 -0.000000245 33 1 -0.000001180 0.000001134 0.000002812 34 1 0.000001019 -0.000004346 0.000003586 35 1 -0.000001523 -0.000000775 -0.000002535 36 1 -0.000003268 -0.000000112 -0.000004297 37 1 0.000003016 -0.000002976 -0.000004874 38 1 0.000001546 -0.000000733 0.000004884 39 1 -0.000008555 0.000000699 -0.000002632 40 1 0.000004213 -0.000000767 0.000000505 41 1 0.000003286 0.000004157 0.000003393 42 1 -0.000000871 -0.000003246 0.000005112 43 1 -0.000018856 -0.000006420 -0.000010528 44 1 -0.000001643 0.000001314 0.000008141 45 1 0.000001617 0.000005364 -0.000000453 46 1 0.000015900 0.000003962 0.000002248 47 1 -0.000001213 -0.000000487 -0.000003556 48 1 0.000001273 0.000000912 0.000004998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045878 RMS 0.000010400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032778 RMS 0.000007629 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 DE= -1.16D-06 DEPred=-1.15D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 2.3784D-01 5.8769D-02 Trust test= 1.01D+00 RLast= 1.96D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 0 -1 -1 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00079 0.00268 0.00367 0.00516 Eigenvalues --- 0.00600 0.00994 0.01311 0.01431 0.01469 Eigenvalues --- 0.01783 0.01882 0.01952 0.02016 0.02075 Eigenvalues --- 0.02113 0.02136 0.02164 0.02172 0.02182 Eigenvalues --- 0.02194 0.02207 0.02208 0.02217 0.02236 Eigenvalues --- 0.02243 0.02267 0.02272 0.02282 0.02321 Eigenvalues --- 0.02499 0.02524 0.02759 0.03456 0.04058 Eigenvalues --- 0.04796 0.04896 0.05004 0.05566 0.05607 Eigenvalues --- 0.05692 0.05832 0.05984 0.06629 0.06764 Eigenvalues --- 0.07378 0.08114 0.08995 0.09273 0.12019 Eigenvalues --- 0.12774 0.15472 0.15491 0.15908 0.15915 Eigenvalues --- 0.15997 0.16002 0.16006 0.16008 0.16024 Eigenvalues --- 0.16032 0.16088 0.16316 0.16637 0.16953 Eigenvalues --- 0.18269 0.18276 0.18976 0.19999 0.21906 Eigenvalues --- 0.22440 0.22905 0.23400 0.23480 0.23656 Eigenvalues --- 0.24254 0.24571 0.24732 0.24947 0.24989 Eigenvalues --- 0.25335 0.25583 0.25989 0.26352 0.26928 Eigenvalues --- 0.27680 0.27981 0.29136 0.29633 0.31169 Eigenvalues --- 0.31624 0.32735 0.33522 0.34442 0.34488 Eigenvalues --- 0.34501 0.34680 0.34857 0.34866 0.35352 Eigenvalues --- 0.35403 0.35417 0.35472 0.35487 0.35505 Eigenvalues --- 0.35581 0.35770 0.35934 0.36016 0.36789 Eigenvalues --- 0.37811 0.40931 0.42069 0.42538 0.42637 Eigenvalues --- 0.42974 0.43755 0.44756 0.46011 0.46132 Eigenvalues --- 0.46674 0.47042 0.47338 0.47655 0.47859 Eigenvalues --- 0.48150 0.48649 0.49268 0.51395 0.52675 Eigenvalues --- 0.53228 0.55533 0.56633 0.60687 0.63118 Eigenvalues --- 0.64940 0.82206 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 RFO step: Lambda=-3.44507007D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93456 0.04535 -0.07460 0.02658 0.04332 RFO-DIIS coefs: 0.02479 Iteration 1 RMS(Cart)= 0.00194188 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30135 -0.00002 -0.00002 -0.00009 -0.00010 3.30125 R2 3.23245 -0.00001 0.00000 -0.00003 -0.00003 3.23241 R3 2.55175 -0.00001 -0.00001 -0.00005 -0.00005 2.55170 R4 2.53087 0.00002 -0.00001 0.00008 0.00007 2.53094 R5 2.65402 0.00001 0.00001 0.00006 0.00007 2.65409 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55032 -0.00001 0.00001 -0.00000 0.00001 2.55033 R8 2.73658 0.00001 -0.00001 0.00005 0.00003 2.73661 R9 2.53379 -0.00001 0.00000 -0.00004 -0.00004 2.53376 R10 2.45365 0.00002 0.00001 0.00004 0.00006 2.45371 R11 2.60119 0.00002 0.00002 0.00001 0.00003 2.60122 R12 2.49967 -0.00001 -0.00000 -0.00001 -0.00001 2.49966 R13 2.50125 0.00000 -0.00000 0.00003 0.00003 2.50128 R14 2.55598 0.00001 0.00001 0.00000 0.00001 2.55599 R15 2.19713 0.00000 0.00000 -0.00000 0.00000 2.19713 R16 2.94786 -0.00001 0.00004 -0.00008 -0.00004 2.94782 R17 2.92117 -0.00001 0.00002 -0.00003 -0.00001 2.92117 R18 2.89777 -0.00001 0.00002 -0.00002 0.00000 2.89777 R19 2.89053 -0.00001 0.00001 -0.00002 -0.00001 2.89051 R20 2.84344 0.00000 0.00002 0.00001 0.00002 2.84346 R21 2.06796 0.00001 -0.00001 0.00001 0.00000 2.06797 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00001 2.06558 R23 2.05969 0.00000 -0.00001 0.00001 -0.00000 2.05969 R24 2.63654 -0.00001 0.00001 0.00001 0.00002 2.63656 R25 2.63855 -0.00000 0.00001 -0.00002 -0.00001 2.63854 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00001 0.00001 0.00000 2.06545 R28 2.06550 0.00000 -0.00000 0.00001 0.00001 2.06551 R29 2.61652 0.00001 -0.00001 0.00003 0.00002 2.61653 R30 2.62893 0.00000 0.00000 0.00002 0.00002 2.62896 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00001 2.04877 R32 2.59450 0.00001 0.00000 0.00001 0.00001 2.59451 R33 2.77715 0.00003 0.00004 0.00001 0.00005 2.77720 R34 2.62020 -0.00002 0.00001 -0.00004 -0.00002 2.62017 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00001 -0.00002 2.61850 R37 2.04871 -0.00000 0.00000 -0.00001 -0.00001 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04215 -0.00002 -0.00001 -0.00001 -0.00002 2.04213 R40 2.65110 0.00002 0.00002 0.00001 0.00003 2.65113 R41 2.65014 -0.00001 0.00002 -0.00003 -0.00001 2.65013 R42 2.04368 -0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61610 0.00001 -0.00001 0.00001 0.00000 2.61610 R44 2.05014 -0.00000 -0.00001 0.00000 -0.00000 2.05014 R45 2.61781 0.00001 -0.00001 0.00002 0.00001 2.61782 R46 2.04867 -0.00002 -0.00002 -0.00001 -0.00003 2.04865 R47 2.65020 -0.00002 0.00001 -0.00002 -0.00001 2.65019 R48 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R49 2.64793 -0.00001 -0.00000 -0.00001 -0.00001 2.64792 R50 2.05007 -0.00001 0.00000 -0.00001 -0.00001 2.05006 R51 2.69909 0.00000 -0.00002 0.00001 -0.00000 2.69909 A1 1.56376 0.00001 0.00001 0.00002 0.00003 1.56379 A2 1.86923 -0.00000 -0.00001 -0.00004 -0.00005 1.86918 A3 2.09777 -0.00001 -0.00000 -0.00002 -0.00002 2.09775 A4 1.91093 0.00002 0.00002 0.00002 0.00004 1.91098 A5 2.27379 -0.00001 -0.00003 -0.00001 -0.00004 2.27375 A6 1.95559 0.00001 0.00001 -0.00003 -0.00002 1.95557 A7 1.79359 -0.00002 -0.00001 -0.00003 -0.00005 1.79355 A8 1.79152 -0.00001 0.00002 -0.00005 -0.00003 1.79150 A9 1.87367 0.00001 0.00002 0.00000 0.00002 1.87370 A10 1.90493 -0.00001 -0.00003 -0.00002 -0.00005 1.90488 A11 1.93162 0.00001 0.00002 0.00000 0.00002 1.93164 A12 1.91956 0.00000 -0.00001 0.00002 0.00001 1.91956 A13 1.90867 -0.00001 -0.00000 0.00003 0.00002 1.90870 A14 1.92474 -0.00000 0.00001 -0.00003 -0.00002 1.92472 A15 1.94174 0.00001 0.00003 0.00002 0.00005 1.94179 A16 1.96966 0.00000 0.00001 0.00003 0.00004 1.96970 A17 1.85532 -0.00000 -0.00004 0.00002 -0.00002 1.85530 A18 1.92036 -0.00000 -0.00001 0.00001 0.00001 1.92037 A19 1.90041 -0.00000 0.00001 -0.00006 -0.00005 1.90036 A20 1.87281 0.00000 -0.00001 -0.00002 -0.00003 1.87277 A21 1.94431 -0.00001 -0.00000 0.00001 0.00000 1.94431 A22 1.89324 -0.00000 0.00000 -0.00002 -0.00002 1.89322 A23 1.87754 0.00000 -0.00001 -0.00000 -0.00001 1.87753 A24 1.89623 0.00000 -0.00002 0.00005 0.00003 1.89626 A25 1.94582 0.00000 0.00002 -0.00000 0.00002 1.94584 A26 1.90575 -0.00000 0.00001 -0.00003 -0.00002 1.90573 A27 2.14685 -0.00002 -0.00002 -0.00005 -0.00007 2.14678 A28 2.10643 0.00002 0.00002 0.00004 0.00007 2.10650 A29 2.02989 -0.00000 -0.00000 0.00001 0.00001 2.02990 A30 1.92530 0.00000 0.00001 0.00005 0.00005 1.92536 A31 1.93064 0.00000 -0.00000 -0.00000 -0.00001 1.93063 A32 1.92001 0.00000 -0.00001 0.00001 0.00000 1.92001 A33 1.89954 -0.00000 0.00000 -0.00002 -0.00002 1.89952 A34 1.89645 -0.00000 0.00000 -0.00002 -0.00002 1.89644 A35 1.89115 -0.00000 -0.00000 -0.00001 -0.00001 1.89114 A36 1.98259 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0.00003 -3.11705 D61 1.06352 -0.00000 0.00012 -0.00009 0.00002 1.06354 D62 -1.02518 -0.00000 0.00012 -0.00008 0.00004 -1.02514 D63 1.92122 -0.00001 -0.00017 -0.00006 -0.00023 1.92099 D64 -1.24837 -0.00000 -0.00002 0.00005 0.00003 -1.24834 D65 -2.18182 -0.00000 -0.00013 -0.00000 -0.00014 -2.18196 D66 0.93177 0.00000 0.00002 0.00010 0.00012 0.93190 D67 -0.11673 -0.00001 -0.00013 -0.00008 -0.00021 -0.11694 D68 2.99687 0.00000 0.00002 0.00002 0.00005 2.99691 D69 -0.00171 -0.00000 -0.00002 -0.00006 -0.00008 -0.00179 D70 3.14076 0.00000 -0.00003 -0.00002 -0.00005 3.14071 D71 3.13605 -0.00000 0.00002 -0.00006 -0.00004 3.13601 D72 -0.00467 -0.00000 0.00001 -0.00002 -0.00001 -0.00468 D73 -3.14152 0.00000 0.00003 0.00003 0.00006 -3.14146 D74 0.00839 0.00000 0.00002 0.00004 0.00005 0.00844 D75 0.00381 0.00000 -0.00001 0.00003 0.00002 0.00383 D76 -3.12947 0.00000 -0.00002 0.00004 0.00002 -3.12945 D77 -3.13863 0.00000 -0.00001 0.00003 0.00002 -3.13861 D78 0.00298 0.00000 -0.00001 0.00003 0.00002 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-3.14007 D97 3.14074 0.00000 -0.00000 0.00001 0.00001 3.14075 D98 -0.00228 0.00000 0.00001 -0.00001 -0.00000 -0.00228 D99 -0.00213 0.00000 -0.00000 0.00000 -0.00000 -0.00213 D100 3.13804 -0.00000 0.00000 -0.00002 -0.00001 3.13803 D101 -3.13996 -0.00000 -0.00020 -0.00002 -0.00022 -3.14018 D102 0.00454 -0.00001 -0.00050 -0.00009 -0.00059 0.00395 D103 0.00119 -0.00000 -0.00019 -0.00001 -0.00020 0.00100 D104 -3.13749 -0.00000 -0.00049 -0.00008 -0.00057 -3.13806 D105 3.14032 0.00000 0.00019 0.00005 0.00024 3.14055 D106 0.00002 0.00000 0.00013 0.00001 0.00014 0.00016 D107 -0.00085 0.00000 0.00018 0.00003 0.00022 -0.00064 D108 -3.14114 -0.00000 0.00012 -0.00000 0.00012 -3.14103 D109 -0.00072 -0.00000 0.00007 -0.00003 0.00004 -0.00068 D110 -3.14097 -0.00000 -0.00005 -0.00002 -0.00007 -3.14104 D111 3.13802 0.00000 0.00036 0.00004 0.00040 3.13842 D112 -0.00223 0.00000 0.00025 0.00005 0.00029 -0.00194 D113 0.00004 -0.00000 -0.00005 -0.00002 -0.00007 -0.00004 D114 -3.14095 -0.00000 -0.00009 -0.00003 -0.00012 -3.14107 D115 3.14031 0.00000 0.00001 0.00001 0.00003 3.14034 D116 -0.00067 0.00000 -0.00003 0.00000 -0.00002 -0.00070 D117 -0.00011 0.00000 0.00007 0.00004 0.00011 -0.00001 D118 -3.14134 0.00000 0.00001 0.00004 0.00005 -3.14130 D119 3.14014 0.00000 0.00018 0.00003 0.00021 3.14035 D120 -0.00109 0.00000 0.00012 0.00003 0.00015 -0.00093 D121 0.00045 -0.00000 -0.00008 -0.00001 -0.00009 0.00036 D122 -3.14150 -0.00000 -0.00002 -0.00001 -0.00003 -3.14153 D123 3.14144 0.00000 -0.00004 -0.00000 -0.00004 3.14141 D124 -0.00051 0.00000 0.00002 -0.00000 0.00002 -0.00049 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.012657 0.000006 NO RMS Displacement 0.001942 0.000004 NO Predicted change in Energy=-7.208770D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751118 -1.703906 2.563057 2 9 0 -3.564643 -1.132255 1.729868 3 9 0 -6.998928 -1.092386 -1.442428 4 8 0 -0.863812 0.292284 -1.250898 5 7 0 -2.133273 2.032530 0.738175 6 7 0 1.550299 -1.020863 0.228887 7 7 0 -1.830753 2.738172 -0.371737 8 7 0 -3.511516 3.731677 0.751854 9 7 0 8.655249 0.921229 -1.677112 10 6 0 -1.554382 -0.208565 -0.135177 11 6 0 -0.884668 -1.561506 0.257732 12 6 0 -1.432759 0.799274 1.030591 13 6 0 -3.029604 -0.451632 -0.475851 14 6 0 -0.802997 -2.508485 -0.940692 15 6 0 0.479332 -1.383097 0.867467 16 6 0 -3.962428 -0.897332 0.461054 17 6 0 -3.507232 -0.235368 -1.769927 18 6 0 2.650676 -0.967288 1.054154 19 6 0 -5.297264 -1.120112 0.168261 20 6 0 -4.838509 -0.445178 -2.115000 21 6 0 -3.136836 2.635313 1.391837 22 6 0 2.402611 -1.306826 2.361129 23 6 0 -5.712407 -0.884534 -1.133522 24 6 0 3.946933 -0.566984 0.489101 25 6 0 -2.687205 3.744931 -0.320425 26 6 0 5.113359 -0.533710 1.267894 27 6 0 4.028553 -0.206683 -0.863755 28 6 0 6.324618 -0.152034 0.716812 29 6 0 5.234910 0.176575 -1.426649 30 6 0 6.392313 0.206254 -0.637376 31 6 0 7.639778 0.600385 -1.210541 32 1 0 -1.526294 -2.011432 1.021554 33 1 0 -0.375406 1.029664 1.184540 34 1 0 -1.849337 0.394923 1.953051 35 1 0 -0.147615 -2.093136 -1.707675 36 1 0 -1.794116 -2.669018 -1.372598 37 1 0 -0.403763 -3.476155 -0.626177 38 1 0 -1.065192 1.246125 -1.308750 39 1 0 -2.800799 0.100227 -2.520751 40 1 0 -5.984663 -1.464958 0.931423 41 1 0 -5.196821 -0.274215 -3.123817 42 1 0 -3.549662 2.251573 2.314507 43 1 0 3.085529 -1.345888 3.197727 44 1 0 -2.708030 4.511392 -1.083107 45 1 0 5.082092 -0.810111 2.316517 46 1 0 3.127670 -0.231552 -1.466298 47 1 0 7.220470 -0.130358 1.328012 48 1 0 5.286998 0.453855 -2.474168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432470 0.000000 3 F 8.745347 4.675400 0.000000 4 O 4.597720 4.267173 6.292349 0.000000 5 N 5.060717 3.612220 6.180188 2.931961 0.000000 6 N 2.559998 5.331790 8.711354 3.121225 4.811578 7 N 5.917020 4.733214 6.521471 2.773132 1.349575 8 N 7.141153 4.961569 6.344171 4.780248 2.187885 9 N 9.345889 12.851073 15.784898 9.549332 11.111292 10 C 3.851213 2.893570 5.668609 1.404482 2.473937 11 C 2.830300 3.087670 6.363552 2.390176 3.834962 12 C 3.658372 2.960527 6.377808 2.405396 1.448153 13 C 5.009691 2.369538 4.135260 2.417595 2.906601 14 C 3.916489 4.080759 6.375471 2.818552 5.020861 15 C 1.746944 4.142511 7.832273 3.016356 4.302200 16 C 5.223648 1.350300 3.589098 3.734620 3.465068 17 C 6.250192 3.613346 3.610218 2.745083 3.649891 18 C 2.535294 6.254118 9.968121 4.387643 5.655521 19 C 6.531370 2.332539 2.343235 4.864604 4.502754 20 C 7.396793 4.108262 2.353432 4.133853 4.647359 21 C 5.942791 3.806816 6.069972 4.200056 1.340806 22 C 1.710519 6.003090 10.144061 5.125759 5.861699 23 C 7.490876 3.587932 1.339314 4.990747 4.982239 24 C 3.975816 7.634318 11.127386 5.187408 6.617281 25 C 7.058779 5.362885 6.576434 4.013890 2.088012 26 C 4.698505 8.710878 12.424390 6.538589 7.705833 27 C 4.972555 8.077141 11.078117 4.932959 6.748952 28 C 6.072959 9.989224 13.530095 7.466112 8.735485 29 C 6.289543 9.439744 12.299484 6.102351 7.900706 30 C 6.761254 10.321648 13.478127 7.282524 8.826836 31 C 8.185563 11.712690 14.738079 8.509266 10.067823 32 H 2.767203 2.330135 6.071703 3.303034 4.099068 33 H 3.262173 3.891338 7.434723 2.591067 2.072457 34 H 3.396992 2.307457 6.345050 3.353667 2.058713 35 H 4.381595 4.941263 6.929095 2.532156 5.190967 36 H 4.785295 3.888664 5.438815 3.106379 5.164779 37 H 3.826988 4.586500 7.060087 3.847474 5.932813 38 H 5.195436 4.597515 6.379320 0.976582 2.439084 39 H 6.458802 4.491128 4.495486 2.324077 3.847075 40 H 6.934701 2.569962 2.608200 5.837254 5.206051 41 H 8.352397 5.192157 2.596934 4.754337 5.442553 42 H 5.848444 3.433994 6.098693 4.874906 2.130483 43 H 2.445497 6.813593 11.103674 6.170184 6.685731 44 H 7.993131 6.363754 7.067054 4.607620 3.129244 45 H 4.429106 8.672598 12.655449 7.021075 7.914118 46 H 4.904235 7.470863 10.163149 4.031468 6.137043 47 H 6.771551 10.839002 14.518682 8.496177 9.618654 48 H 7.113633 9.926793 12.425753 6.273353 8.238433 6 7 8 9 10 6 N 0.000000 7 N 5.091424 0.000000 8 N 6.962909 2.252659 0.000000 9 N 7.608211 10.722012 12.721190 0.000000 10 C 3.229769 2.969108 4.488063 10.387038 0.000000 11 C 2.494432 4.447307 5.929779 10.045776 1.559918 12 C 3.585284 2.425746 3.605261 10.445786 1.545816 13 C 4.668638 3.409242 4.386294 11.826393 1.533434 14 C 3.019758 5.376560 7.010022 10.087798 2.550110 15 C 1.298448 4.884360 6.488540 8.867379 2.553588 16 C 5.518996 4.295866 4.660002 12.926124 2.574603 17 C 5.494623 3.688829 4.700729 12.217704 2.546910 18 C 1.376505 5.987220 7.755273 6.861574 4.435389 19 C 6.848550 5.214849 5.202820 14.221290 3.864215 20 C 6.829501 4.713732 5.236973 13.569831 3.842027 21 C 6.057170 2.196958 1.323623 12.304869 3.594938 22 C 2.314015 6.461574 7.934304 7.769626 4.805779 23 C 7.390646 5.363911 5.450502 14.490887 4.329296 24 C 2.453074 6.711688 8.612548 5.392170 5.548211 25 C 6.400857 1.322765 1.352570 11.767122 4.116763 26 C 3.743294 7.849477 9.635782 4.830620 6.821517 27 C 2.828162 6.576148 8.658725 4.831154 5.630275 28 C 4.877198 8.720568 10.575158 3.509217 7.925132 29 C 4.213196 7.589349 9.689407 3.509410 6.921757 30 C 5.069647 8.608135 10.603980 2.590969 7.973345 31 C 6.463912 9.744983 11.747653 1.162674 9.292114 32 H 3.327908 4.959102 6.082528 10.933761 2.142229 33 H 2.970905 2.731123 4.162124 9.473835 2.159826 34 H 4.066290 3.300879 3.916586 11.126608 2.193602 35 H 2.789795 5.287648 7.161953 9.304716 2.829020 36 H 4.057867 5.499160 6.959286 11.053137 2.764509 37 H 3.252376 6.381136 7.969312 10.124581 3.498878 38 H 3.787394 1.921010 4.050748 9.732843 1.932021 39 H 5.267771 3.538079 4.939888 11.516372 2.709221 40 H 7.580661 6.051404 5.757926 15.060723 4.726896 41 H 7.571112 5.289502 5.823079 13.978623 4.712074 42 H 6.408451 3.226039 2.152684 12.909790 4.004294 43 H 3.358063 7.320550 8.676691 7.741166 5.824991 44 H 7.103558 2.102373 2.149565 11.931732 4.950502 45 H 4.108062 8.222192 9.845105 5.631524 7.100383 46 H 2.446378 5.882456 8.044015 5.650440 4.867650 47 H 5.843964 9.645841 11.420280 3.492162 8.896351 48 H 4.841923 7.765353 9.928000 3.492685 7.260452 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.524027 2.526666 0.000000 14 C 1.529595 3.901772 3.066675 0.000000 15 C 1.504694 2.906105 3.871015 2.486022 0.000000 16 C 3.155166 3.098720 1.395206 3.813490 4.486688 17 C 3.570418 3.635494 1.396257 3.628715 4.915874 18 C 3.672335 4.449241 5.905285 4.275811 2.218667 19 C 4.435520 4.400233 2.450312 4.832783 5.824698 20 C 4.744355 4.800263 2.441104 4.682049 6.168811 21 C 4.896095 2.530892 3.609569 6.111150 5.431321 22 C 3.910926 4.573407 6.187792 4.756252 2.436359 23 C 5.069610 5.082713 2.795956 5.174621 6.526114 24 C 4.938317 5.576823 7.043898 5.326873 3.582381 25 C 5.633976 3.475021 4.213376 6.560502 6.142859 26 C 6.168721 6.684671 8.327978 6.616711 4.728214 27 C 5.218527 5.867404 7.073051 5.352391 4.120443 28 C 7.360107 7.821787 9.434705 7.687853 5.975414 29 C 6.580829 7.133274 8.342712 6.625861 5.505548 30 C 7.541926 8.022813 9.446238 7.696382 6.305071 31 C 8.916041 9.347362 10.746266 9.001020 7.715200 32 H 1.094322 2.812277 2.633465 2.149565 2.107388 33 H 2.798658 1.093058 3.463510 4.149451 2.579250 34 H 2.762663 1.089940 2.830061 4.230644 3.124507 35 H 2.165342 4.185180 3.538048 1.091010 2.743825 36 H 2.170635 4.234967 2.692097 1.092992 3.440938 37 H 2.162971 4.699256 4.008164 1.093020 2.718772 38 H 3.220132 2.409833 2.726722 3.781707 3.746236 39 H 3.762032 3.869397 2.130380 3.645981 4.943636 40 H 5.145204 5.084919 3.426313 5.607443 6.464830 41 H 5.629090 5.707858 3.426373 5.391074 7.026996 42 H 5.086461 2.870346 3.919677 6.387381 5.615829 43 H 4.944950 5.450976 7.189556 5.796446 3.496250 44 H 6.480941 4.458010 5.010367 7.275170 6.979184 45 H 6.356525 6.832789 8.586351 6.937446 4.859368 46 H 4.565076 5.300431 6.240308 4.572836 3.712978 47 H 8.299816 8.708103 10.412548 8.670556 6.872001 48 H 7.043751 7.586685 8.601107 6.943706 6.136332 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640016 6.814027 0.000000 19 C 1.384610 2.782725 7.998619 0.000000 20 C 2.758263 1.391184 8.148866 2.424721 0.000000 21 C 3.745336 4.286579 6.825544 4.501978 4.968201 22 C 6.655200 7.289711 1.372955 8.008221 8.556400 23 C 2.367544 2.385209 8.644879 1.386536 1.385652 24 C 7.916306 7.796009 1.469629 9.266286 9.164069 25 C 4.877245 4.314659 7.251720 5.542551 5.040399 26 C 9.118833 9.145051 2.509678 10.484948 10.511493 27 C 8.129446 7.590127 2.481016 9.427103 8.958085 28 C 10.317180 10.141799 3.778397 11.675026 11.520438 29 C 9.450277 8.758572 3.760461 10.730882 10.116035 30 C 10.471156 9.973900 4.270634 11.792137 11.346325 31 C 11.817300 11.192285 5.698910 13.123577 12.554636 32 H 2.736810 3.856279 4.305622 3.967717 4.823058 33 H 4.135635 4.487485 3.627946 5.466173 5.742945 34 H 2.891563 4.123888 4.786831 4.167614 5.117612 35 H 4.548201 3.839558 4.089702 5.566399 4.988603 36 H 3.347047 3.002547 5.342396 4.128607 3.842518 37 H 4.527306 4.630592 4.295058 5.488936 5.574081 38 H 4.015045 2.893279 4.928508 5.068636 4.212892 39 H 3.351965 1.084163 6.605915 3.866827 2.148106 40 H 2.152413 3.866115 8.650539 1.083444 3.410910 41 H 3.842304 2.165465 8.917343 3.400502 1.084126 42 H 3.677127 4.782183 7.098855 4.362194 5.343605 43 H 7.573921 8.329186 2.219762 8.916269 9.582626 44 H 5.763007 4.862322 7.956101 6.323282 5.492843 45 H 9.233292 9.529210 2.744093 10.603873 10.871514 46 H 7.377496 6.641847 2.668615 8.627910 7.995402 47 H 11.242646 11.166551 4.653866 12.610246 12.544816 48 H 9.797608 8.849264 4.628055 11.022087 10.171684 21 22 23 24 25 21 C 0.000000 22 C 6.867711 0.000000 23 C 5.039874 8.845589 0.000000 24 C 7.826201 2.537081 9.799826 0.000000 25 C 2.089321 7.656187 5.589716 7.953598 0.000000 26 C 8.838766 3.023412 11.094462 1.402917 9.037606 27 C 8.031652 3.775431 9.768243 1.402391 7.811010 28 C 9.886560 4.406751 12.200421 2.424340 9.872951 29 C 9.169263 4.956778 11.002529 2.425255 8.758813 30 C 10.041051 5.215185 12.163890 2.801201 9.749889 31 C 11.271589 6.619834 13.434723 4.229497 10.831762 32 H 4.931855 4.210371 4.841260 5.685609 6.023649 33 H 3.201027 3.815878 6.125451 4.659993 3.870660 34 H 2.644232 4.597993 5.107568 6.055176 4.134401 35 H 6.395362 4.865912 5.723398 4.890837 6.515905 36 H 6.130329 5.780035 4.312139 6.390940 6.560749 37 H 6.992289 4.637426 5.929216 5.351231 7.579688 38 H 3.676237 5.657847 5.115371 5.625036 3.138749 39 H 4.674177 7.272416 3.372183 7.418643 4.258898 40 H 5.013414 8.509726 2.162177 9.981914 6.291526 41 H 5.753262 9.428801 2.144666 9.836011 5.505517 42 H 1.081204 6.934979 5.138242 8.214335 3.149098 43 H 7.604540 1.080648 9.817141 2.947094 8.462759 44 H 3.135107 8.475439 6.176150 8.517644 1.081471 45 H 8.959729 2.725497 11.332675 2.164982 9.384233 46 H 7.458679 4.041178 8.870406 2.146460 7.137101 47 H 10.720392 5.065883 13.186631 3.407413 10.765558 48 H 9.521855 5.899134 11.161341 3.408644 8.891440 26 27 28 29 30 26 C 0.000000 27 C 2.414059 0.000000 28 C 1.384383 2.788027 0.000000 29 C 2.789237 1.385291 2.426906 0.000000 30 C 2.411083 2.410212 1.402419 1.401218 0.000000 31 C 3.716397 3.716526 2.451626 2.451471 1.428296 32 H 6.806566 6.137413 8.073850 7.516313 8.388952 33 H 5.707681 5.011879 6.819494 6.246737 7.056869 34 H 7.057686 6.545679 8.284985 7.852172 8.641220 35 H 6.242089 4.659537 7.178845 5.848260 7.014513 36 H 7.697075 6.342357 8.752982 7.583372 8.707776 37 H 6.533308 5.512832 7.623943 6.765931 7.729612 38 H 6.926861 5.315535 7.788906 6.391332 7.559527 39 H 8.797137 7.034194 9.686005 8.110211 9.384650 40 H 11.142106 10.250386 12.380962 11.581621 12.587438 41 H 11.209562 9.498419 12.145325 10.578497 11.862599 42 H 9.159756 8.577512 10.287437 9.770904 10.570705 43 H 2.914787 4.322352 4.251108 5.321897 5.296411 44 H 9.599707 8.227387 10.323564 9.055328 10.077158 45 H 1.084889 3.404145 2.129787 3.874041 3.387500 46 H 3.392649 1.084097 3.872049 2.146765 3.396568 47 H 2.146212 3.872726 1.084706 3.409518 2.159144 48 H 3.874076 2.147888 3.409709 1.084848 2.157970 31 32 33 34 35 31 C 0.000000 32 H 9.788806 0.000000 33 H 8.376388 3.255668 0.000000 34 H 10.004691 2.600498 1.779319 0.000000 35 H 8.255041 3.058778 4.262474 4.742068 0.000000 36 H 9.985671 2.497222 4.715077 4.522248 1.776199 37 H 9.036493 2.473966 4.856121 4.871072 1.774257 38 H 8.729441 4.031701 2.595989 3.461037 3.485937 39 H 10.534347 4.316410 4.524994 4.583343 3.537135 40 H 13.945575 4.492640 6.144182 4.647989 6.436659 41 H 13.007837 5.802999 6.596066 6.117842 5.550533 42 H 11.847192 4.892745 3.584102 2.543404 6.828497 43 H 6.630384 5.142722 4.655560 5.378898 5.922379 44 H 11.062972 6.955094 4.765059 5.186610 7.110949 45 H 4.579454 6.840385 5.869448 7.044779 6.722359 46 H 4.595286 5.569270 4.570465 6.070833 3.775083 47 H 2.674707 8.951996 7.685283 9.106481 8.207105 48 H 2.674659 8.044791 6.766131 8.398275 6.050595 36 37 38 39 40 36 H 0.000000 37 H 1.772483 0.000000 38 H 3.982932 4.816982 0.000000 39 H 3.162338 4.703796 2.407148 0.000000 40 H 4.931425 6.133309 6.047275 4.950181 0.000000 41 H 4.514449 6.282040 4.761959 2.498963 4.299248 42 H 6.394443 7.165973 4.506829 5.344979 4.653466 43 H 6.815386 5.597807 6.652470 8.333133 9.349797 44 H 7.244124 8.325823 3.662212 4.640453 7.107138 45 H 8.021680 6.772137 7.426962 9.293430 11.172304 46 H 5.493087 4.868703 4.448421 6.030647 9.502893 47 H 9.746839 8.552318 8.803376 10.737411 13.278328 48 H 7.817159 7.158548 6.506629 8.095659 11.930224 41 42 43 44 45 41 H 0.000000 42 H 6.218368 0.000000 43 H 10.474146 7.599182 0.000000 44 H 5.767201 4.166402 9.284320 0.000000 45 H 11.642185 9.158662 2.247187 10.028052 0.000000 46 H 8.488012 8.065182 4.795482 7.529791 4.296996 47 H 13.191990 11.074408 4.697987 11.222052 2.451911 48 H 10.529131 10.210277 6.344757 9.072989 4.958857 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.479573 4.305368 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758973 0.0623790 0.0596421 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5145622868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000043 -0.000065 0.000030 Rot= 1.000000 -0.000061 -0.000006 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1296. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3479 3054. Error on total polarization charges = 0.01058 SCF Done: E(RPBE1PBE) = -1793.75107083 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006152 -0.000001690 0.000009809 2 9 0.000003577 -0.000004778 0.000004350 3 9 0.000001354 0.000001758 -0.000000389 4 8 -0.000013528 0.000009455 0.000008579 5 7 0.000008515 0.000006189 -0.000000670 6 7 -0.000017309 -0.000004164 0.000012258 7 7 -0.000011586 -0.000014550 -0.000001443 8 7 -0.000006884 -0.000004102 0.000008221 9 7 -0.000003067 0.000002476 0.000003360 10 6 -0.000000783 0.000005251 -0.000006301 11 6 0.000004683 0.000001716 -0.000008040 12 6 0.000000673 -0.000001310 -0.000000980 13 6 0.000003807 -0.000001404 0.000016500 14 6 -0.000001146 0.000008582 0.000003219 15 6 0.000006977 -0.000000407 -0.000019653 16 6 0.000010543 0.000004921 -0.000015150 17 6 -0.000001162 0.000000605 -0.000001357 18 6 0.000015262 0.000003898 -0.000003732 19 6 -0.000010704 -0.000000956 -0.000010431 20 6 0.000006474 0.000003360 -0.000000448 21 6 -0.000002943 0.000005081 -0.000002708 22 6 -0.000009668 -0.000007433 -0.000005653 23 6 -0.000004609 -0.000002945 0.000010830 24 6 -0.000009618 0.000000722 -0.000011934 25 6 0.000015603 0.000000015 0.000012568 26 6 0.000003812 0.000001466 -0.000011886 27 6 0.000000473 -0.000004689 0.000013682 28 6 -0.000003604 0.000000805 -0.000006729 29 6 0.000006687 0.000003237 0.000004094 30 6 -0.000002091 0.000000483 0.000005366 31 6 0.000006148 0.000002290 -0.000009371 32 1 -0.000005293 -0.000004745 0.000000262 33 1 0.000001111 -0.000001612 0.000000074 34 1 0.000000129 -0.000004023 0.000002823 35 1 -0.000000524 0.000002460 -0.000001466 36 1 -0.000002373 0.000000191 -0.000004231 37 1 0.000002609 -0.000000967 -0.000004540 38 1 0.000004578 -0.000005728 0.000003442 39 1 -0.000001071 0.000003142 0.000000266 40 1 0.000002362 -0.000000756 -0.000000893 41 1 -0.000000065 0.000003438 0.000003034 42 1 -0.000000810 -0.000006287 0.000003351 43 1 -0.000015098 -0.000005939 -0.000005924 44 1 -0.000002465 0.000002116 0.000007797 45 1 0.000007286 0.000001305 -0.000001262 46 1 0.000005204 0.000001725 0.000002631 47 1 0.000000231 -0.000000533 -0.000004674 48 1 0.000002152 0.000002334 0.000003349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019653 RMS 0.000006442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017320 RMS 0.000004704 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 DE= -8.58D-08 DEPred=-7.21D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.66D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 0 -1 -1 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00238 0.00288 0.00370 0.00516 Eigenvalues --- 0.00726 0.00989 0.01308 0.01402 0.01499 Eigenvalues --- 0.01674 0.01825 0.01929 0.02048 0.02076 Eigenvalues --- 0.02099 0.02137 0.02160 0.02171 0.02182 Eigenvalues --- 0.02191 0.02193 0.02206 0.02222 0.02232 Eigenvalues --- 0.02242 0.02269 0.02277 0.02284 0.02298 Eigenvalues --- 0.02478 0.02516 0.02939 0.03595 0.04308 Eigenvalues --- 0.04828 0.04943 0.05025 0.05501 0.05630 Eigenvalues --- 0.05691 0.05869 0.06166 0.06540 0.06797 Eigenvalues --- 0.07206 0.08144 0.09278 0.09442 0.12600 Eigenvalues --- 0.13896 0.14890 0.15630 0.15892 0.15967 Eigenvalues --- 0.15997 0.15999 0.16007 0.16011 0.16021 Eigenvalues --- 0.16053 0.16113 0.16267 0.16936 0.17001 Eigenvalues --- 0.18123 0.18395 0.20175 0.21270 0.21798 Eigenvalues --- 0.21940 0.22433 0.23187 0.23283 0.23686 Eigenvalues --- 0.24238 0.24365 0.24671 0.24980 0.25070 Eigenvalues --- 0.25140 0.25745 0.25991 0.26355 0.26831 Eigenvalues --- 0.27702 0.28580 0.29241 0.29979 0.31204 Eigenvalues --- 0.32099 0.33398 0.34194 0.34413 0.34485 Eigenvalues --- 0.34509 0.34587 0.34787 0.35135 0.35276 Eigenvalues --- 0.35402 0.35406 0.35495 0.35505 0.35587 Eigenvalues --- 0.35610 0.35781 0.35892 0.36333 0.36788 Eigenvalues --- 0.38855 0.41076 0.42181 0.42433 0.42858 Eigenvalues --- 0.43141 0.44184 0.45350 0.46138 0.46219 Eigenvalues --- 0.46689 0.47108 0.47438 0.47676 0.48090 Eigenvalues --- 0.48381 0.49168 0.49272 0.51412 0.53000 Eigenvalues --- 0.54223 0.55698 0.56902 0.58771 0.61502 Eigenvalues --- 0.66270 0.72176 1.26725 Eigenvalue 1 is 7.79D-07 Eigenvector: D91 D92 D89 D90 D104 1 0.50578 0.50098 0.48155 0.47675 0.07150 D102 D86 D111 D4 D21 1 0.06674 0.06060 -0.05335 -0.04385 0.03808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 RFO step: Lambda=-1.17104325D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 2.70678 0.11587 0.18476 -0.00741 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01198474 RMS(Int)= 0.00006892 Iteration 2 RMS(Cart)= 0.00011454 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30125 0.00000 0.00030 -0.00026 0.00004 3.30129 R2 3.23241 -0.00001 0.00011 -0.00009 0.00002 3.23243 R3 2.55170 0.00001 0.00016 -0.00009 0.00007 2.55177 R4 2.53094 -0.00000 -0.00026 0.00021 -0.00005 2.53089 R5 2.65409 -0.00001 -0.00019 0.00007 -0.00012 2.65397 R6 1.84547 -0.00001 -0.00001 -0.00001 -0.00002 1.84545 R7 2.55033 -0.00001 0.00001 -0.00008 -0.00007 2.55026 R8 2.73661 -0.00000 -0.00016 0.00018 0.00002 2.73663 R9 2.53376 0.00000 0.00015 -0.00011 0.00004 2.53379 R10 2.45371 -0.00001 -0.00014 0.00004 -0.00009 2.45362 R11 2.60122 0.00001 0.00001 -0.00002 -0.00001 2.60120 R12 2.49966 -0.00000 0.00002 -0.00001 0.00001 2.49967 R13 2.50128 -0.00001 -0.00012 0.00002 -0.00010 2.50118 R14 2.55599 0.00000 0.00001 -0.00007 -0.00006 2.55593 R15 2.19713 -0.00000 0.00001 -0.00005 -0.00004 2.19709 R16 2.94782 -0.00001 0.00031 -0.00036 -0.00005 2.94777 R17 2.92117 -0.00001 0.00010 -0.00018 -0.00008 2.92109 R18 2.89777 -0.00001 0.00013 -0.00032 -0.00019 2.89758 R19 2.89051 -0.00001 0.00009 -0.00021 -0.00012 2.89039 R20 2.84346 -0.00000 -0.00001 -0.00002 -0.00003 2.84342 R21 2.06797 0.00001 -0.00006 0.00016 0.00010 2.06807 R22 2.06558 0.00000 0.00000 0.00001 0.00001 2.06559 R23 2.05969 0.00000 -0.00004 0.00008 0.00004 2.05973 R24 2.63656 -0.00001 -0.00002 -0.00007 -0.00009 2.63647 R25 2.63854 -0.00000 0.00009 -0.00015 -0.00006 2.63848 R26 2.06171 -0.00000 0.00000 -0.00003 -0.00003 2.06168 R27 2.06545 0.00000 -0.00004 0.00008 0.00004 2.06550 R28 2.06551 0.00000 -0.00003 0.00007 0.00003 2.06554 R29 2.61653 0.00001 -0.00011 0.00015 0.00004 2.61658 R30 2.62896 -0.00000 -0.00007 0.00006 -0.00001 2.62895 R31 2.04877 -0.00000 0.00001 -0.00000 0.00001 2.04878 R32 2.59451 0.00001 -0.00006 0.00007 0.00002 2.59453 R33 2.77720 0.00001 -0.00001 0.00005 0.00004 2.77724 R34 2.62017 -0.00001 0.00013 -0.00019 -0.00006 2.62011 R35 2.04741 -0.00000 0.00002 -0.00005 -0.00002 2.04739 R36 2.61850 0.00000 0.00005 -0.00005 0.00000 2.61851 R37 2.04870 -0.00000 0.00004 -0.00007 -0.00003 2.04867 R38 2.04318 0.00000 -0.00000 0.00002 0.00002 2.04320 R39 2.04213 -0.00001 0.00005 -0.00012 -0.00007 2.04206 R40 2.65113 0.00001 -0.00003 -0.00001 -0.00004 2.65109 R41 2.65013 -0.00001 0.00014 -0.00027 -0.00013 2.65000 R42 2.04368 -0.00000 0.00000 -0.00001 -0.00001 2.04368 R43 2.61610 0.00000 -0.00005 0.00009 0.00004 2.61615 R44 2.05014 -0.00000 -0.00001 0.00005 0.00004 2.05018 R45 2.61782 0.00001 -0.00009 0.00016 0.00007 2.61789 R46 2.04865 -0.00001 -0.00000 0.00003 0.00003 2.04867 R47 2.65019 -0.00001 0.00010 -0.00024 -0.00014 2.65005 R48 2.04980 -0.00000 0.00002 -0.00003 -0.00001 2.04979 R49 2.64792 -0.00001 0.00005 -0.00014 -0.00009 2.64783 R50 2.05006 -0.00000 0.00004 -0.00007 -0.00003 2.05004 R51 2.69909 0.00001 -0.00007 0.00019 0.00012 2.69920 A1 1.56379 -0.00000 -0.00006 -0.00001 -0.00007 1.56372 A2 1.86918 0.00000 0.00012 -0.00007 0.00005 1.86922 A3 2.09775 -0.00000 0.00007 -0.00004 0.00003 2.09778 A4 1.91098 0.00000 -0.00005 -0.00001 -0.00006 1.91091 A5 2.27375 0.00000 0.00000 0.00003 0.00003 2.27378 A6 1.95557 0.00001 0.00008 0.00004 0.00012 1.95569 A7 1.79355 -0.00000 0.00010 -0.00013 -0.00003 1.79351 A8 1.79150 -0.00000 0.00017 -0.00026 -0.00010 1.79140 A9 1.87370 0.00000 0.00003 -0.00002 0.00000 1.87370 A10 1.90488 -0.00000 0.00008 -0.00015 -0.00008 1.90481 A11 1.93164 0.00000 0.00003 0.00002 0.00005 1.93169 A12 1.91956 0.00000 -0.00010 0.00027 0.00017 1.91973 A13 1.90870 -0.00001 -0.00010 -0.00003 -0.00013 1.90857 A14 1.92472 0.00000 0.00007 -0.00009 -0.00001 1.92471 A15 1.94179 0.00000 -0.00003 -0.00014 -0.00016 1.94162 A16 1.96970 0.00000 -0.00005 0.00007 0.00002 1.96972 A17 1.85530 -0.00000 -0.00011 0.00019 0.00008 1.85538 A18 1.92037 0.00000 -0.00004 0.00004 0.00001 1.92037 A19 1.90036 0.00000 0.00020 -0.00017 0.00003 1.90039 A20 1.87277 -0.00000 0.00004 -0.00001 0.00004 1.87281 A21 1.94431 -0.00001 0.00001 -0.00000 0.00001 1.94432 A22 1.89322 0.00000 0.00007 -0.00007 0.00000 1.89323 A23 1.87753 0.00000 -0.00001 0.00006 0.00005 1.87758 A24 1.89626 0.00000 -0.00014 0.00002 -0.00012 1.89614 A25 1.94584 0.00000 -0.00002 0.00002 0.00000 1.94585 A26 1.90573 -0.00000 0.00009 -0.00003 0.00006 1.90580 A27 2.14678 -0.00000 0.00018 -0.00020 -0.00002 2.14676 A28 2.10650 0.00000 -0.00013 0.00013 0.00000 2.10650 A29 2.02990 -0.00000 -0.00005 0.00007 0.00002 2.02992 A30 1.92536 -0.00000 -0.00015 0.00001 -0.00014 1.92522 A31 1.93063 0.00000 0.00000 -0.00001 -0.00000 1.93063 A32 1.92001 0.00000 -0.00003 0.00010 0.00008 1.92008 A33 1.89952 0.00000 0.00006 -0.00004 0.00002 1.89955 A34 1.89644 -0.00000 0.00008 -0.00009 -0.00001 1.89643 A35 1.89114 -0.00000 0.00004 0.00002 0.00005 1.89119 A36 1.98259 0.00000 -0.00005 0.00004 -0.00001 1.98258 A37 2.10897 -0.00001 0.00018 -0.00021 -0.00003 2.10894 A38 2.19133 0.00001 -0.00014 0.00019 0.00005 2.19138 A39 2.08244 -0.00000 0.00002 -0.00007 -0.00005 2.08239 A40 2.04284 -0.00000 -0.00006 0.00011 0.00004 2.04289 A41 2.15791 0.00000 0.00005 -0.00004 0.00000 2.15791 A42 2.13398 -0.00000 0.00002 -0.00005 -0.00004 2.13394 A43 2.05659 0.00000 -0.00022 0.00020 -0.00002 2.05656 A44 2.09259 -0.00000 0.00020 -0.00015 0.00006 2.09265 A45 2.00057 -0.00002 0.00001 -0.00016 -0.00015 2.00042 A46 2.07737 0.00000 -0.00009 -0.00002 -0.00012 2.07725 A47 2.20525 0.00001 0.00008 0.00019 0.00027 2.20552 A48 2.04862 -0.00000 0.00005 -0.00003 0.00001 2.04863 A49 2.11053 -0.00000 0.00011 -0.00012 -0.00001 2.11053 A50 2.12403 0.00000 -0.00015 0.00015 -0.00001 2.12403 A51 2.06649 0.00000 0.00005 0.00000 0.00006 2.06655 A52 2.12152 -0.00000 0.00010 -0.00010 -0.00000 2.12152 A53 2.09517 -0.00000 -0.00015 0.00010 -0.00005 2.09512 A54 1.92680 0.00000 -0.00007 0.00017 0.00010 1.92691 A55 2.14392 -0.00000 -0.00008 0.00005 -0.00003 2.14389 A56 2.21244 0.00000 0.00015 -0.00023 -0.00007 2.21236 A57 1.92222 0.00001 0.00002 0.00009 0.00011 1.92233 A58 2.10640 -0.00002 0.00005 -0.00026 -0.00021 2.10619 A59 2.25456 0.00000 -0.00007 0.00016 0.00009 2.25466 A60 2.06893 0.00000 0.00005 -0.00002 0.00003 2.06896 A61 2.08479 0.00000 0.00007 -0.00003 0.00003 2.08482 A62 2.12947 -0.00000 -0.00011 0.00005 -0.00006 2.12941 A63 2.12512 0.00002 -0.00002 0.00031 0.00029 2.12541 A64 2.08544 -0.00000 -0.00011 -0.00001 -0.00012 2.08531 A65 2.07263 -0.00002 0.00013 -0.00030 -0.00017 2.07246 A66 2.00192 0.00000 -0.00015 0.00023 0.00009 2.00200 A67 2.12295 0.00000 0.00002 0.00001 0.00003 2.12298 A68 2.15831 -0.00000 0.00013 -0.00025 -0.00012 2.15819 A69 2.10949 0.00001 -0.00007 0.00014 0.00007 2.10956 A70 2.10199 0.00000 0.00008 0.00005 0.00013 2.10211 A71 2.07170 -0.00001 -0.00001 -0.00018 -0.00019 2.07151 A72 2.11034 0.00001 -0.00009 0.00014 0.00006 2.11040 A73 2.07363 -0.00000 -0.00012 0.00000 -0.00011 2.07352 A74 2.09921 -0.00000 0.00020 -0.00015 0.00006 2.09927 A75 2.09099 0.00000 -0.00003 0.00016 0.00013 2.09112 A76 2.09881 0.00000 0.00005 -0.00002 0.00003 2.09884 A77 2.09338 -0.00000 -0.00002 -0.00013 -0.00016 2.09323 A78 2.09011 0.00001 -0.00002 0.00016 0.00014 2.09025 A79 2.10004 0.00000 0.00003 -0.00003 -0.00000 2.10004 A80 2.09303 -0.00001 -0.00002 -0.00012 -0.00014 2.09289 A81 2.09281 -0.00001 0.00006 -0.00029 -0.00023 2.09258 A82 2.09457 0.00001 -0.00009 0.00017 0.00008 2.09465 A83 2.09581 0.00000 0.00003 0.00012 0.00014 2.09595 A84 3.14159 -0.00000 0.00013 -0.00018 -0.00005 3.14154 A85 3.14158 -0.00000 -0.00004 0.00017 0.00012 3.14170 D1 0.00695 0.00000 0.00005 0.00083 0.00088 0.00783 D2 3.12392 0.00000 -0.00052 0.00193 0.00141 3.12533 D3 -0.00390 -0.00000 -0.00013 -0.00037 -0.00050 -0.00440 D4 3.13927 0.00000 0.00007 0.00175 0.00183 3.14110 D5 -2.81094 0.00000 0.00004 -0.00011 -0.00007 -2.81101 D6 -0.73096 0.00000 -0.00002 0.00011 0.00009 -0.73086 D7 1.39032 0.00000 0.00014 -0.00008 0.00006 1.39038 D8 3.10521 0.00000 0.00051 -0.00052 -0.00001 3.10521 D9 -0.00001 0.00001 0.00006 -0.00010 -0.00004 -0.00005 D10 -0.98458 0.00000 -0.00004 0.00024 0.00020 -0.98439 D11 1.10177 -0.00000 -0.00017 0.00022 0.00005 1.10182 D12 -3.12206 0.00000 -0.00002 0.00018 0.00016 -3.12191 D13 2.11207 0.00000 0.00052 -0.00028 0.00024 2.11231 D14 -2.08477 -0.00000 0.00039 -0.00030 0.00009 -2.08467 D15 -0.02541 -0.00000 0.00054 -0.00034 0.00020 -0.02521 D16 -0.00520 -0.00000 -0.00004 0.00021 0.00017 -0.00503 D17 -3.13935 -0.00000 -0.00010 -0.00001 -0.00011 -3.13946 D18 -3.10559 -0.00000 -0.00055 0.00068 0.00013 -3.10546 D19 0.04345 -0.00000 -0.00061 0.00046 -0.00015 0.04330 D20 -0.00790 0.00000 0.00004 -0.00104 -0.00100 -0.00890 D21 -3.12350 -0.00000 0.00063 -0.00219 -0.00155 -3.12506 D22 0.00487 -0.00000 -0.00014 0.00076 0.00062 0.00549 D23 -3.13669 -0.00000 -0.00011 -0.00022 -0.00033 -3.13702 D24 0.00527 -0.00001 -0.00006 -0.00004 -0.00010 0.00517 D25 -3.14125 -0.00000 0.00006 -0.00009 -0.00003 -3.14128 D26 0.00780 -0.00000 0.00000 -0.00022 -0.00021 0.00759 D27 3.14159 -0.00000 0.00006 0.00002 0.00008 -3.14152 D28 -0.00827 0.00001 0.00004 0.00016 0.00020 -0.00808 D29 3.13836 -0.00000 -0.00008 0.00021 0.00013 3.13848 D30 -0.92406 -0.00000 -0.00006 0.00054 0.00048 -0.92358 D31 1.24447 0.00000 -0.00017 0.00055 0.00038 1.24485 D32 -2.99045 -0.00000 -0.00022 0.00070 0.00048 -2.98997 D33 -2.99460 0.00000 -0.00011 0.00059 0.00048 -2.99412 D34 -0.82606 0.00000 -0.00022 0.00059 0.00037 -0.82569 D35 1.22220 0.00000 -0.00027 0.00074 0.00048 1.22267 D36 1.17251 0.00000 -0.00007 0.00054 0.00047 1.17298 D37 -2.94214 0.00000 -0.00018 0.00055 0.00037 -2.94178 D38 -0.89388 0.00000 -0.00023 0.00070 0.00047 -0.89341 D39 1.16662 -0.00000 0.00009 -0.00067 -0.00058 1.16604 D40 -0.91793 -0.00000 0.00009 -0.00060 -0.00051 -0.91844 D41 -3.01891 -0.00000 0.00008 -0.00059 -0.00051 -3.01942 D42 -3.06531 0.00000 0.00011 -0.00063 -0.00052 -3.06583 D43 1.13333 0.00000 0.00011 -0.00056 -0.00045 1.13288 D44 -0.96765 0.00000 0.00009 -0.00055 -0.00045 -0.96810 D45 -0.95885 -0.00000 -0.00003 -0.00055 -0.00058 -0.95944 D46 -3.04340 -0.00000 -0.00004 -0.00048 -0.00051 -3.04391 D47 1.13881 -0.00000 -0.00005 -0.00046 -0.00052 1.13829 D48 -3.09548 0.00000 0.00011 -0.00055 -0.00043 -3.09592 D49 0.05006 0.00000 0.00010 -0.00023 -0.00013 0.04994 D50 1.12702 -0.00000 0.00013 -0.00052 -0.00039 1.12663 D51 -2.01062 -0.00000 0.00012 -0.00020 -0.00008 -2.01070 D52 -0.98594 -0.00000 0.00027 -0.00078 -0.00051 -0.98644 D53 2.15961 -0.00000 0.00026 -0.00046 -0.00020 2.15942 D54 1.12706 0.00000 0.00038 -0.00061 -0.00023 1.12683 D55 -0.97553 0.00000 0.00040 -0.00057 -0.00016 -0.97570 D56 -3.06421 0.00000 0.00037 -0.00065 -0.00027 -3.06449 D57 -1.06911 -0.00000 0.00050 -0.00063 -0.00014 -1.06925 D58 3.11148 -0.00000 0.00052 -0.00059 -0.00007 3.11141 D59 1.02280 -0.00000 0.00049 -0.00067 -0.00018 1.02262 D60 -3.11705 -0.00000 0.00035 -0.00055 -0.00020 -3.11725 D61 1.06354 -0.00000 0.00037 -0.00051 -0.00014 1.06340 D62 -1.02514 -0.00000 0.00034 -0.00059 -0.00025 -1.02539 D63 1.92099 -0.00001 0.00013 -0.00101 -0.00088 1.92010 D64 -1.24834 -0.00000 -0.00051 0.00021 -0.00030 -1.24864 D65 -2.18196 -0.00000 0.00003 -0.00111 -0.00108 -2.18304 D66 0.93190 -0.00000 -0.00061 0.00012 -0.00049 0.93141 D67 -0.11694 -0.00000 0.00026 -0.00128 -0.00102 -0.11796 D68 2.99691 -0.00000 -0.00037 -0.00006 -0.00043 2.99648 D69 -0.00179 -0.00000 0.00022 -0.00032 -0.00010 -0.00188 D70 3.14071 0.00000 0.00006 0.00006 0.00012 3.14083 D71 3.13601 -0.00000 0.00023 -0.00063 -0.00039 3.13562 D72 -0.00468 -0.00000 0.00008 -0.00025 -0.00017 -0.00485 D73 -3.14146 -0.00000 -0.00011 0.00002 -0.00009 -3.14155 D74 0.00844 -0.00000 -0.00013 0.00003 -0.00010 0.00834 D75 0.00383 0.00000 -0.00012 0.00032 0.00020 0.00403 D76 -3.12945 0.00000 -0.00014 0.00033 0.00019 -3.12926 D77 -3.13861 0.00000 -0.00014 0.00038 0.00025 -3.13836 D78 0.00300 0.00000 -0.00011 0.00032 0.00021 0.00321 D79 0.00210 0.00000 0.00002 0.00002 0.00003 0.00213 D80 -3.13948 0.00000 0.00004 -0.00005 -0.00001 -3.13948 D81 -0.00054 -0.00000 0.00008 -0.00016 -0.00008 -0.00062 D82 -3.14083 -0.00000 0.00004 -0.00014 -0.00010 -3.14093 D83 3.13258 -0.00000 0.00010 -0.00017 -0.00008 3.13250 D84 -0.00771 -0.00000 0.00006 -0.00015 -0.00010 -0.00781 D85 0.00043 0.00000 0.00018 -0.00012 0.00006 0.00049 D86 3.14027 -0.00000 -0.00004 -0.00248 -0.00252 3.13775 D87 -3.14119 0.00000 0.00014 0.00094 0.00109 -3.14010 D88 -0.00135 0.00000 -0.00008 -0.00142 -0.00150 -0.00285 D89 -3.10585 -0.00000 -0.00022 -0.01961 -0.01983 -3.12568 D90 0.03616 -0.00000 -0.00022 -0.01944 -0.01966 0.01650 D91 0.03577 -0.00000 -0.00018 -0.02071 -0.02089 0.01488 D92 -3.10540 -0.00001 -0.00018 -0.02055 -0.02073 -3.12613 D93 -3.14148 0.00000 0.00000 0.00000 0.00001 -3.14148 D94 0.00154 0.00000 -0.00007 0.00016 0.00010 0.00163 D95 0.00010 0.00000 -0.00002 0.00007 0.00005 0.00014 D96 -3.14007 0.00000 -0.00009 0.00023 0.00014 -3.13993 D97 3.14075 0.00000 -0.00005 0.00007 0.00002 3.14077 D98 -0.00228 -0.00000 0.00002 -0.00009 -0.00007 -0.00235 D99 -0.00213 0.00000 -0.00001 0.00005 0.00004 -0.00209 D100 3.13803 -0.00000 0.00006 -0.00011 -0.00005 3.13797 D101 -3.14018 -0.00000 0.00003 -0.00113 -0.00110 -3.14129 D102 0.00395 -0.00000 0.00025 -0.00295 -0.00270 0.00125 D103 0.00100 -0.00000 0.00003 -0.00129 -0.00127 -0.00027 D104 -3.13806 -0.00000 0.00026 -0.00312 -0.00286 -3.14092 D105 3.14055 0.00000 -0.00011 0.00103 0.00092 3.14147 D106 0.00016 0.00000 -0.00000 0.00057 0.00057 0.00074 D107 -0.00064 0.00000 -0.00011 0.00119 0.00108 0.00045 D108 -3.14103 -0.00000 -0.00000 0.00074 0.00073 -3.14029 D109 -0.00068 -0.00000 0.00009 0.00049 0.00058 -0.00010 D110 -3.14104 0.00000 0.00007 -0.00021 -0.00014 -3.14118 D111 3.13842 0.00000 -0.00014 0.00228 0.00214 3.14056 D112 -0.00194 0.00000 -0.00015 0.00158 0.00142 -0.00052 D113 -0.00004 -0.00000 0.00009 -0.00029 -0.00021 -0.00024 D114 -3.14107 -0.00000 0.00010 -0.00059 -0.00049 -3.14157 D115 3.14034 0.00000 -0.00003 0.00017 0.00014 3.14048 D116 -0.00070 0.00000 -0.00002 -0.00012 -0.00014 -0.00084 D117 -0.00001 0.00000 -0.00011 0.00043 0.00032 0.00031 D118 -3.14130 0.00000 -0.00011 0.00008 -0.00003 -3.14133 D119 3.14035 0.00000 -0.00010 0.00113 0.00104 3.14139 D120 -0.00093 0.00000 -0.00010 0.00078 0.00068 -0.00025 D121 0.00036 -0.00000 0.00003 -0.00053 -0.00050 -0.00014 D122 -3.14153 -0.00000 0.00002 -0.00018 -0.00015 3.14150 D123 3.14141 0.00000 0.00002 -0.00024 -0.00022 3.14118 D124 -0.00049 0.00000 0.00001 0.00012 0.00013 -0.00036 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.080668 0.000006 NO RMS Displacement 0.011990 0.000004 NO Predicted change in Energy=-4.451169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750388 -1.708792 2.559863 2 9 0 -3.563795 -1.136863 1.728068 3 9 0 -6.999220 -1.089559 -1.442966 4 8 0 -0.864191 0.294990 -1.250027 5 7 0 -2.132477 2.031381 0.742482 6 7 0 1.550159 -1.021826 0.227076 7 7 0 -1.829669 2.739015 -0.366038 8 7 0 -3.510012 3.731139 0.759485 9 7 0 8.655958 0.918205 -1.677669 10 6 0 -1.554503 -0.208204 -0.135282 11 6 0 -0.884883 -1.562076 0.254465 12 6 0 -1.432577 0.797198 1.032500 13 6 0 -3.029724 -0.450502 -0.476062 14 6 0 -0.803151 -2.505955 -0.946316 15 6 0 0.479070 -1.385194 0.864704 16 6 0 -3.962147 -0.898648 0.460007 17 6 0 -3.507714 -0.231335 -1.769480 18 6 0 2.650109 -0.968257 1.052901 19 6 0 -5.297061 -1.120933 0.167090 20 6 0 -4.839070 -0.440496 -2.114620 21 6 0 -3.135700 2.633477 1.397341 22 6 0 2.401585 -1.309768 2.359285 23 6 0 -5.712662 -0.882267 -1.133952 24 6 0 3.946424 -0.567098 0.488533 25 6 0 -2.685646 3.746081 -0.312692 26 6 0 5.108172 -0.511070 1.272960 27 6 0 4.032857 -0.228976 -0.869667 28 6 0 6.319683 -0.130199 0.721818 29 6 0 5.239516 0.153444 -1.432570 30 6 0 6.392421 0.204972 -0.637941 31 6 0 7.640225 0.598218 -1.211133 32 1 0 -1.526610 -2.013925 1.017142 33 1 0 -0.375104 1.026759 1.186913 34 1 0 -1.849415 0.391150 1.954122 35 1 0 -0.147838 -2.088459 -1.712170 36 1 0 -1.794281 -2.665463 -1.378629 37 1 0 -0.403736 -3.474398 -0.634361 38 1 0 -1.065483 1.248961 -1.305796 39 1 0 -2.801498 0.106046 -2.519715 40 1 0 -5.984141 -1.467774 0.929615 41 1 0 -5.197721 -0.267187 -3.122900 42 1 0 -3.548761 2.248117 2.319241 43 1 0 3.084369 -1.351350 3.195821 44 1 0 -2.706162 4.514078 -1.073829 45 1 0 5.072926 -0.767423 2.326558 46 1 0 3.135457 -0.270754 -1.476480 47 1 0 7.211855 -0.090697 1.337483 48 1 0 5.295376 0.413032 -2.484405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430706 0.000000 3 F 8.744285 4.675451 0.000000 4 O 4.597529 4.266980 6.292280 0.000000 5 N 5.059909 3.613560 6.180747 2.931501 0.000000 6 N 2.559971 5.330922 8.711229 3.121687 4.811395 7 N 5.916129 4.734438 6.522424 2.772516 1.349539 8 N 7.140394 4.963717 6.345430 4.779710 2.187937 9 N 9.346435 12.850864 15.785145 9.550106 11.112454 10 C 3.850727 2.893395 5.668489 1.404419 2.473917 11 C 2.830282 3.086889 6.363149 2.390109 3.835047 12 C 3.657617 2.960827 6.377719 2.405245 1.448164 13 C 5.008930 2.369496 4.135239 2.417501 2.906827 14 C 3.916917 4.080184 6.375274 2.818024 5.020614 15 C 1.746967 4.141476 7.831831 3.016531 4.302104 16 C 5.222424 1.350337 3.589090 3.734477 3.465913 17 C 6.249602 3.613304 3.610232 2.745006 3.649810 18 C 2.535403 6.252750 9.967629 4.387434 5.653965 19 C 6.530128 2.332620 2.343205 4.864503 4.503637 20 C 7.396040 4.108224 2.353434 4.133778 4.647457 21 C 5.942090 3.808951 6.070842 4.199623 1.340826 22 C 1.710528 6.001174 10.143015 5.125200 5.859612 23 C 7.489889 3.587981 1.339287 4.990699 4.982778 24 C 3.975993 7.633116 11.127029 5.187273 6.615861 25 C 7.057871 5.364605 6.577830 4.013268 2.087962 26 C 4.699037 8.706420 12.421749 6.533324 7.692364 27 C 4.972539 8.079704 11.080434 4.939666 6.761626 28 C 6.073502 9.985442 13.527744 7.461703 8.724212 29 C 6.289652 9.442077 12.301701 6.108077 7.912256 30 C 6.761730 10.321084 13.478128 7.282938 8.826961 31 C 8.186121 11.712364 14.738240 8.509910 10.068579 32 H 2.767275 2.329115 6.070918 3.303021 4.099636 33 H 3.261129 3.891254 7.434648 2.591017 2.072473 34 H 3.396418 2.307601 6.344541 3.353578 2.058775 35 H 4.381921 4.940601 6.929049 2.531318 5.190105 36 H 4.785633 3.888363 5.438658 3.105783 5.164671 37 H 3.827850 4.585969 7.059867 3.846992 5.932777 38 H 5.195095 4.597613 6.379399 0.976570 2.438463 39 H 6.458455 4.491055 4.495523 2.323997 3.846613 40 H 6.933230 2.570040 2.608174 5.837128 5.207151 41 H 8.351767 5.192104 2.596897 4.754279 5.442454 42 H 5.847880 3.436248 6.099177 4.874556 2.130493 43 H 2.445338 6.811637 11.102507 6.169857 6.684103 44 H 7.992219 6.365477 7.068759 4.607017 3.129199 45 H 4.430005 8.665312 12.651079 7.012136 7.890528 46 H 4.903935 7.476580 10.167755 4.045804 6.162366 47 H 6.772223 10.833359 14.514934 8.489199 9.600718 48 H 7.113628 9.931365 12.429782 6.283144 8.258624 6 7 8 9 10 6 N 0.000000 7 N 5.091066 0.000000 8 N 6.962720 2.252701 0.000000 9 N 7.608164 10.723065 12.722545 0.000000 10 C 3.229893 2.969018 4.488101 10.387554 0.000000 11 C 2.494403 4.447137 5.929964 10.045526 1.559892 12 C 3.585285 2.425746 3.605313 10.446923 1.545773 13 C 4.668634 3.409583 4.386727 11.826766 1.533334 14 C 3.019528 5.375888 7.009864 10.086351 2.549895 15 C 1.298398 4.884066 6.488506 8.867401 2.553566 16 C 5.518600 4.296790 4.661442 12.926221 2.574457 17 C 5.494833 3.688965 4.700731 12.218215 2.546796 18 C 1.376498 5.985454 7.753548 6.861849 4.434887 19 C 6.848200 5.215959 5.204524 14.221391 3.864096 20 C 6.829622 4.714162 5.237309 13.570291 3.841890 21 C 6.057064 2.196898 1.323568 12.306139 3.595034 22 C 2.313904 6.459376 7.932029 7.770330 4.804887 23 C 7.390565 5.364794 5.451632 14.491190 4.329202 24 C 2.453003 6.709987 8.610847 5.392427 5.547806 25 C 6.400495 1.322771 1.352540 11.768264 4.116714 26 C 3.743555 7.834731 9.619412 4.830717 6.816606 27 C 2.827587 6.590283 8.673611 4.831351 5.635455 28 C 4.877308 8.707914 10.560978 3.509255 7.921081 29 C 4.212724 7.602372 9.703569 3.509559 6.926215 30 C 5.069595 8.608024 10.604001 2.591010 7.973518 31 C 6.463892 9.745568 11.748460 1.162652 9.292513 32 H 3.327908 4.959383 6.083258 10.933622 2.142309 33 H 2.970627 2.731161 4.162213 9.475110 2.159703 34 H 4.066484 3.300909 3.916665 11.127918 2.193584 35 H 2.789548 5.286316 7.161076 9.303120 2.828541 36 H 4.057722 5.498634 6.959294 11.051679 2.764331 37 H 3.251905 6.380579 7.969411 10.122327 3.498766 38 H 3.787843 1.920257 4.049977 9.734172 1.931987 39 H 5.268194 3.537697 4.939275 11.517029 2.709108 40 H 7.580113 6.052721 5.760118 15.060655 4.726755 41 H 7.571374 5.289736 5.823047 13.979208 4.711939 42 H 6.408484 3.225985 2.152602 12.911201 4.004405 43 H 3.357951 7.318860 8.674866 7.742376 5.824274 44 H 7.103158 2.102393 2.149467 11.932842 4.950468 45 H 4.108824 8.197012 9.816293 5.631456 7.091982 46 H 2.445278 5.911368 8.073224 5.650667 4.878366 47 H 5.844212 9.625925 11.397322 3.492056 8.889988 48 H 4.841240 7.788707 9.953267 3.492783 7.268092 11 12 13 14 15 11 C 0.000000 12 C 2.543910 0.000000 13 C 2.523808 2.526537 0.000000 14 C 1.529530 3.901628 3.066538 0.000000 15 C 1.504675 2.906094 3.870780 2.485958 0.000000 16 C 3.154669 3.098769 1.395160 3.813192 4.486080 17 C 3.570219 3.635267 1.396223 3.628520 4.915767 18 C 3.672368 4.448097 5.904769 4.276258 2.218708 19 C 4.435037 4.400272 2.450293 4.832513 5.824104 20 C 4.744060 4.800047 2.441047 4.681848 6.168585 21 C 4.896428 2.530940 3.609958 6.111241 5.431388 22 C 3.910856 4.571702 6.186812 4.756910 2.436293 23 C 5.069250 5.082642 2.795961 5.174444 6.525727 24 C 4.938248 5.575917 7.043484 5.326952 3.582363 25 C 5.633910 3.475001 4.213833 6.559971 6.142611 26 C 6.169170 6.674637 8.323947 6.621819 4.728567 27 C 5.217758 5.877265 7.077009 5.345791 4.119986 28 C 7.360331 7.813714 9.431274 7.691661 5.975633 29 C 6.580073 7.141975 8.346256 6.619869 5.505154 30 C 7.541751 8.023198 9.446305 7.695484 6.305101 31 C 8.915846 9.348220 10.746532 8.999812 7.715255 32 H 1.094376 2.812738 2.633116 2.149571 2.107438 33 H 2.798464 1.093065 3.463350 4.148970 2.578943 34 H 2.763014 1.089962 2.829717 4.230889 3.124752 35 H 2.165172 4.184589 3.537815 1.090995 2.743698 36 H 2.170591 4.234902 2.692025 1.093013 3.440895 37 H 2.162981 4.699305 4.008094 1.093037 2.718698 38 H 3.220087 2.409662 2.726697 3.781195 3.746396 39 H 3.761930 3.869091 2.130340 3.645754 4.943704 40 H 5.144624 5.085020 3.426274 5.607103 6.464065 41 H 5.628845 5.707589 3.426305 5.390904 7.026868 42 H 5.086955 2.870384 3.919906 6.387757 5.616052 43 H 4.944789 5.449681 7.188629 5.796828 3.496117 44 H 6.480823 4.458008 5.010895 7.274515 6.978898 45 H 6.357714 6.814998 8.579514 6.947120 4.860264 46 H 4.563641 5.320003 6.248408 4.559586 3.712076 47 H 8.300304 8.695262 10.407130 8.676954 6.872382 48 H 7.042589 7.601418 8.607347 6.933847 6.135711 16 17 18 19 20 16 C 0.000000 17 C 2.371166 0.000000 18 C 6.639149 6.813785 0.000000 19 C 1.384632 2.782705 7.997842 0.000000 20 C 2.758188 1.391179 8.148591 2.424655 0.000000 21 C 3.746668 4.286525 6.823980 4.503398 4.968365 22 C 6.653823 7.289001 1.372964 8.006905 8.555615 23 C 2.367547 2.385248 8.644401 1.386505 1.385653 24 C 7.915569 7.795866 1.469650 9.265639 9.163915 25 C 4.878527 4.314843 7.249835 5.544141 5.040993 26 C 9.114921 9.141563 2.509884 10.481591 10.508487 27 C 8.132440 7.594069 2.480887 9.429625 8.961347 28 C 10.313830 10.138764 3.778589 11.672104 11.517788 29 C 9.453008 8.762169 3.760427 10.733238 10.119084 30 C 10.470939 9.974138 4.270869 11.791950 11.346524 31 C 11.817291 11.192696 5.699207 13.123580 12.555000 32 H 2.736071 3.855861 4.305773 3.966903 4.822449 33 H 4.135512 4.487350 3.626287 5.466103 5.742818 34 H 2.891296 4.123428 4.786011 4.167270 5.117063 35 H 4.547852 3.839395 4.090108 5.566167 4.988528 36 H 3.346918 3.002264 5.342794 4.128472 3.842252 37 H 4.527076 4.630402 4.295761 5.488693 5.573860 38 H 4.015090 2.893229 4.927994 5.068732 4.212888 39 H 3.351903 1.084167 6.605886 3.866811 2.148141 40 H 2.152417 3.866082 8.649566 1.083431 3.410844 41 H 3.842214 2.165445 8.917244 3.400409 1.084110 42 H 3.678284 4.781946 7.097511 4.363348 5.343469 43 H 7.572517 8.328518 2.219785 8.914857 9.581823 44 H 5.764352 4.862650 7.954157 6.325028 5.493664 45 H 9.226797 9.523250 2.744554 10.598344 10.866399 46 H 7.383780 6.649746 2.668304 8.633162 8.001820 47 H 11.237485 11.161638 4.654098 12.605720 12.540502 48 H 9.802643 8.855547 4.627952 11.026477 10.177046 21 22 23 24 25 21 C 0.000000 22 C 6.865569 0.000000 23 C 5.040698 8.844573 0.000000 24 C 7.824710 2.537281 9.799476 0.000000 25 C 2.089175 7.653822 5.590966 7.951718 0.000000 26 C 8.824118 3.023844 11.091504 1.402898 9.021154 27 C 8.044947 3.775618 9.770966 1.402322 7.826211 28 C 9.874133 4.407286 12.197821 2.424389 9.858586 29 C 9.181678 4.957116 11.005094 2.425264 8.773218 30 C 10.041171 5.215800 12.163929 2.801418 9.749695 31 C 11.272399 6.620547 13.434932 4.229775 10.832352 32 H 4.932754 4.210452 4.840546 5.685669 6.024076 33 H 3.201048 3.813635 6.125384 4.658725 3.870676 34 H 2.644345 4.596551 5.107100 6.054580 4.134403 35 H 6.394768 4.866484 5.723330 4.890871 6.514665 36 H 6.130593 5.780589 4.312002 6.391019 6.560385 37 H 6.992680 4.638681 5.929033 5.351371 7.579307 38 H 3.675545 5.656895 5.115461 5.624668 3.137960 39 H 4.673641 7.271949 3.372236 7.418701 4.258430 40 H 5.015241 8.508192 2.162135 9.981077 6.293463 41 H 5.753117 9.428190 2.144622 9.836044 5.505824 42 H 1.081212 6.933020 5.138708 8.213082 3.148958 43 H 7.602805 1.080609 9.816045 2.947473 8.460883 44 H 3.134940 8.473047 6.177637 8.515646 1.081467 45 H 8.933706 2.726035 11.327720 2.165058 9.355897 46 H 7.484705 4.041189 8.875837 2.146338 7.167608 47 H 10.700309 5.066449 13.182478 3.407450 10.742648 48 H 9.543656 5.899440 11.165950 3.408620 8.917526 26 27 28 29 30 26 C 0.000000 27 C 2.413862 0.000000 28 C 1.384406 2.787859 0.000000 29 C 2.789036 1.385327 2.426644 0.000000 30 C 2.411132 2.410301 1.402347 1.401171 0.000000 31 C 3.716521 3.716713 2.451678 2.451583 1.428357 32 H 6.807669 6.136267 8.074649 7.515255 8.388914 33 H 5.695493 5.023596 6.809922 6.256863 7.057254 34 H 7.048830 6.554348 8.277956 7.859971 8.641836 35 H 6.246983 4.652494 7.182473 5.841909 7.013472 36 H 7.701701 6.336486 8.756475 7.577827 8.706900 37 H 6.542195 5.501953 7.630678 6.756084 7.728229 38 H 6.918215 5.326122 7.781644 6.400722 7.560177 39 H 8.793639 7.038701 9.682938 8.114311 9.385042 40 H 11.138787 10.252429 12.378061 11.583555 12.587081 41 H 11.206894 9.501688 12.142949 10.581591 11.862940 42 H 9.146053 8.589881 10.275910 9.782512 10.571020 43 H 2.915346 4.322910 4.251959 5.322693 5.297460 44 H 9.582450 8.243338 10.308227 9.070702 10.076836 45 H 1.084910 3.404046 2.129706 3.873860 3.387459 46 H 3.392459 1.084110 3.871895 2.146844 3.396657 47 H 2.146243 3.872553 1.084700 3.409240 2.158980 48 H 3.873862 2.147908 3.409424 1.084834 2.157829 31 32 33 34 35 31 C 0.000000 32 H 9.788737 0.000000 33 H 8.377337 3.255849 0.000000 34 H 10.005748 2.601254 1.779382 0.000000 35 H 8.253678 3.058712 4.261563 4.741891 0.000000 36 H 9.984467 2.497172 4.714719 4.522516 1.776220 37 H 9.034610 2.474124 4.855746 4.871621 1.774255 38 H 8.730508 4.031762 2.596073 3.460846 3.485052 39 H 10.534904 4.316129 4.524842 4.582899 3.536932 40 H 13.945411 4.491717 6.144119 4.647706 6.436359 41 H 13.008329 5.802422 6.595939 6.117247 5.550541 42 H 11.848169 4.893829 3.584129 2.543504 6.828210 43 H 6.631582 5.142643 4.653931 5.377765 5.922742 44 H 11.063478 6.955453 4.765101 5.186621 7.109571 45 H 4.579439 6.842676 5.847983 7.028500 6.731482 46 H 4.595483 5.567016 4.593609 6.087372 3.760270 47 H 2.674612 8.953335 7.670289 9.095001 8.213192 48 H 2.674665 8.043038 6.783037 8.411245 6.040065 36 37 38 39 40 36 H 0.000000 37 H 1.772548 0.000000 38 H 3.982357 4.816519 0.000000 39 H 3.161933 4.703551 2.406991 0.000000 40 H 4.931265 6.132983 6.047389 4.950152 0.000000 41 H 4.514156 6.281824 4.761928 2.499003 4.299156 42 H 6.394975 7.166737 4.506204 5.344377 4.655103 43 H 6.815696 5.598616 6.651875 8.332754 9.348108 44 H 7.243634 8.325265 3.661506 4.640088 7.109253 45 H 8.030536 6.788857 7.412143 9.287403 11.166946 46 H 5.481471 4.847513 4.470633 6.039681 9.507325 47 H 9.752804 8.563576 8.791810 10.732378 13.273923 48 H 7.807888 7.142454 6.522915 8.102769 11.934005 41 42 43 44 45 41 H 0.000000 42 H 6.217935 0.000000 43 H 10.473522 7.597564 0.000000 44 H 5.767759 4.166231 9.282425 0.000000 45 H 11.637569 9.133839 2.247431 9.998555 0.000000 46 H 8.494266 8.088942 4.795904 7.561829 4.296926 47 H 13.188015 11.055530 4.698809 11.197565 2.451784 48 H 10.534489 10.230411 6.345594 9.101259 4.958662 46 47 48 46 H 0.000000 47 H 4.956595 0.000000 48 H 2.479663 4.305051 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758484 0.0623706 0.0596587 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5326317023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000063 -0.000736 0.000162 Rot= 1.000000 -0.000379 -0.000039 0.000062 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41537523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3520 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1446 724. Error on total polarization charges = 0.01058 SCF Done: E(RPBE1PBE) = -1793.75107069 A.U. after 8 cycles NFock= 8 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 0.000010684 0.000070061 0.000007016 2 9 -0.000022238 0.000009410 -0.000013307 3 9 -0.000016061 0.000000766 -0.000006435 4 8 0.000012617 -0.000019261 -0.000023834 5 7 -0.000015255 0.000002905 0.000038635 6 7 -0.000035009 0.000046052 -0.000029649 7 7 -0.000023260 0.000029658 -0.000011269 8 7 0.000025073 0.000018812 0.000008021 9 7 0.000034795 0.000016567 -0.000015668 10 6 -0.000003522 0.000016478 0.000009732 11 6 0.000007171 -0.000045155 0.000033285 12 6 0.000014352 -0.000006613 0.000030210 13 6 -0.000006815 -0.000016191 0.000001900 14 6 -0.000006134 -0.000021028 -0.000015639 15 6 -0.000018243 -0.000043604 0.000005112 16 6 -0.000015532 -0.000018039 0.000017804 17 6 -0.000019595 0.000015160 -0.000019806 18 6 0.000001285 0.000008720 0.000024548 19 6 0.000013049 -0.000000722 0.000024842 20 6 0.000001189 0.000008164 -0.000011892 21 6 -0.000026380 -0.000084209 0.000052463 22 6 0.000021586 -0.000050291 -0.000015983 23 6 0.000022514 0.000002915 0.000000985 24 6 -0.000016149 0.000008017 0.000019268 25 6 0.000016382 0.000031516 -0.000055910 26 6 0.000032766 -0.000007444 0.000038611 27 6 0.000025991 0.000006127 -0.000060769 28 6 0.000016027 -0.000008448 0.000054600 29 6 -0.000024968 0.000006024 -0.000048282 30 6 0.000004187 0.000009210 -0.000017992 31 6 -0.000078362 -0.000027425 0.000029051 32 1 0.000024368 0.000018053 -0.000021393 33 1 -0.000006006 0.000007772 0.000010758 34 1 0.000005911 0.000007096 -0.000009301 35 1 0.000002294 -0.000005858 -0.000016305 36 1 0.000013596 -0.000001031 -0.000001550 37 1 -0.000006913 0.000008570 -0.000004942 38 1 0.000008911 0.000017623 0.000000020 39 1 -0.000008621 0.000004271 -0.000001276 40 1 -0.000003117 -0.000004566 0.000006930 41 1 -0.000001406 0.000003904 -0.000010449 42 1 0.000008486 -0.000009043 0.000001532 43 1 0.000010921 -0.000005928 0.000004833 44 1 0.000003897 -0.000000804 -0.000002186 45 1 -0.000007507 -0.000011291 -0.000010172 46 1 0.000041865 0.000016070 -0.000001132 47 1 -0.000005247 -0.000004839 0.000013095 48 1 -0.000013577 0.000001866 -0.000008108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084209 RMS 0.000023006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111418 RMS 0.000021615 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 DE= 1.44D-07 DEPred=-4.45D-07 R=-3.23D-01 Trust test=-3.23D-01 RLast= 4.13D-02 DXMaxT set to 7.07D-02 ITU= -1 0 1 1 1 0 -1 -1 0 0 -1 -1 1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00070 0.00287 0.00356 0.00532 Eigenvalues --- 0.00645 0.00982 0.01191 0.01348 0.01501 Eigenvalues --- 0.01598 0.01808 0.01842 0.01988 0.02070 Eigenvalues --- 0.02116 0.02135 0.02139 0.02167 0.02178 Eigenvalues --- 0.02186 0.02199 0.02208 0.02215 0.02237 Eigenvalues --- 0.02245 0.02269 0.02273 0.02282 0.02306 Eigenvalues --- 0.02468 0.02519 0.02939 0.03827 0.03950 Eigenvalues --- 0.04782 0.04910 0.04978 0.05431 0.05624 Eigenvalues --- 0.05681 0.05694 0.06141 0.06272 0.06825 Eigenvalues --- 0.06938 0.08059 0.09197 0.09321 0.12411 Eigenvalues --- 0.12988 0.15254 0.15318 0.15825 0.15986 Eigenvalues --- 0.15994 0.16004 0.16006 0.16011 0.16025 Eigenvalues --- 0.16032 0.16089 0.16198 0.16886 0.17048 Eigenvalues --- 0.18246 0.18355 0.19966 0.21341 0.21876 Eigenvalues --- 0.22120 0.22582 0.23145 0.23596 0.24021 Eigenvalues --- 0.24259 0.24379 0.24633 0.24897 0.25002 Eigenvalues --- 0.25157 0.25733 0.26171 0.26371 0.26918 Eigenvalues --- 0.27655 0.28210 0.28835 0.29638 0.31157 Eigenvalues --- 0.32142 0.33056 0.33963 0.34403 0.34441 Eigenvalues --- 0.34510 0.34635 0.34745 0.34906 0.35270 Eigenvalues --- 0.35370 0.35403 0.35434 0.35467 0.35510 Eigenvalues --- 0.35551 0.35610 0.35842 0.36205 0.36987 Eigenvalues --- 0.37906 0.40643 0.41407 0.42495 0.42634 Eigenvalues --- 0.43254 0.43706 0.44879 0.45519 0.46180 Eigenvalues --- 0.46663 0.46781 0.47202 0.47628 0.47734 Eigenvalues --- 0.48610 0.48788 0.49120 0.49890 0.52158 Eigenvalues --- 0.52818 0.54399 0.56245 0.57094 0.61802 Eigenvalues --- 0.63900 0.66594 1.26965 Eigenvalue 1 is 2.29D-05 Eigenvector: D92 D91 D90 D15 D89 1 -0.38537 -0.36519 -0.31979 0.30448 -0.29962 D14 D13 D19 D18 D8 1 0.28979 0.28877 -0.18142 -0.14731 0.11853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.47825946D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.03922 1.14012 -0.17589 -0.00740 -0.33927 RFO-DIIS coefs: 0.08389 0.09496 0.16437 Iteration 1 RMS(Cart)= 0.01272848 RMS(Int)= 0.00007781 Iteration 2 RMS(Cart)= 0.00012972 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30129 0.00000 -0.00004 0.00006 0.00002 3.30131 R2 3.23243 -0.00003 -0.00001 0.00001 0.00001 3.23244 R3 2.55177 -0.00002 -0.00006 0.00002 -0.00004 2.55173 R4 2.53089 0.00002 0.00005 -0.00002 0.00003 2.53092 R5 2.65397 0.00003 0.00011 -0.00003 0.00008 2.65405 R6 1.84545 0.00001 0.00002 -0.00001 0.00001 1.84546 R7 2.55026 0.00005 0.00006 -0.00001 0.00005 2.55031 R8 2.73663 -0.00000 -0.00001 -0.00001 -0.00003 2.73661 R9 2.53379 -0.00002 -0.00004 0.00001 -0.00002 2.53377 R10 2.45362 0.00004 0.00009 -0.00002 0.00007 2.45368 R11 2.60120 0.00006 0.00000 -0.00000 -0.00000 2.60120 R12 2.49967 -0.00001 -0.00001 -0.00001 -0.00002 2.49966 R13 2.50118 0.00005 0.00009 -0.00001 0.00008 2.50126 R14 2.55593 0.00004 0.00005 0.00001 0.00006 2.55599 R15 2.19709 0.00004 0.00003 -0.00000 0.00003 2.19713 R16 2.94777 0.00003 0.00003 0.00003 0.00006 2.94783 R17 2.92109 0.00003 0.00007 -0.00000 0.00006 2.92115 R18 2.89758 0.00006 0.00017 -0.00000 0.00017 2.89775 R19 2.89039 0.00004 0.00011 -0.00000 0.00011 2.89050 R20 2.84342 0.00001 0.00003 -0.00001 0.00002 2.84345 R21 2.06807 -0.00004 -0.00009 0.00000 -0.00008 2.06799 R22 2.06559 -0.00000 -0.00001 0.00000 -0.00001 2.06558 R23 2.05973 -0.00001 -0.00003 -0.00000 -0.00004 2.05969 R24 2.63647 0.00003 0.00008 -0.00002 0.00006 2.63653 R25 2.63848 0.00004 0.00005 0.00002 0.00007 2.63855 R26 2.06168 0.00001 0.00002 0.00000 0.00003 2.06171 R27 2.06550 -0.00001 -0.00004 -0.00000 -0.00004 2.06546 R28 2.06554 -0.00001 -0.00003 0.00000 -0.00003 2.06551 R29 2.61658 -0.00001 -0.00003 0.00001 -0.00003 2.61655 R30 2.62895 -0.00000 0.00001 -0.00001 -0.00001 2.62894 R31 2.04878 -0.00000 -0.00001 -0.00000 -0.00001 2.04877 R32 2.59453 -0.00002 -0.00002 -0.00001 -0.00003 2.59450 R33 2.77724 0.00001 -0.00004 -0.00002 -0.00006 2.77717 R34 2.62011 0.00002 0.00005 -0.00001 0.00004 2.62016 R35 2.04739 0.00001 0.00002 -0.00000 0.00002 2.04741 R36 2.61851 0.00001 -0.00000 0.00001 0.00001 2.61851 R37 2.04867 0.00001 0.00003 0.00000 0.00003 2.04870 R38 2.04320 -0.00000 -0.00001 0.00000 -0.00001 2.04318 R39 2.04206 0.00001 0.00007 0.00001 0.00008 2.04213 R40 2.65109 0.00002 0.00003 -0.00001 0.00001 2.65110 R41 2.65000 0.00007 0.00011 -0.00000 0.00010 2.65011 R42 2.04368 0.00000 0.00001 -0.00000 0.00001 2.04368 R43 2.61615 -0.00003 -0.00004 0.00001 -0.00003 2.61612 R44 2.05018 -0.00001 -0.00003 0.00000 -0.00003 2.05015 R45 2.61789 -0.00004 -0.00006 -0.00000 -0.00006 2.61783 R46 2.04867 -0.00004 -0.00002 0.00001 -0.00001 2.04867 R47 2.65005 0.00005 0.00012 -0.00001 0.00011 2.65016 R48 2.04979 0.00000 0.00001 0.00000 0.00001 2.04980 R49 2.64783 0.00003 0.00008 0.00001 0.00009 2.64792 R50 2.05004 0.00001 0.00002 -0.00000 0.00002 2.05006 R51 2.69920 -0.00005 -0.00010 0.00001 -0.00009 2.69911 A1 1.56372 0.00002 0.00007 -0.00001 0.00005 1.56378 A2 1.86922 0.00001 -0.00005 0.00003 -0.00002 1.86920 A3 2.09778 0.00002 -0.00003 -0.00000 -0.00003 2.09775 A4 1.91091 0.00001 0.00005 0.00001 0.00006 1.91097 A5 2.27378 -0.00003 -0.00003 -0.00000 -0.00002 2.27376 A6 1.95569 -0.00003 -0.00011 0.00001 -0.00010 1.95559 A7 1.79351 0.00002 0.00003 -0.00000 0.00002 1.79354 A8 1.79140 0.00003 0.00008 0.00001 0.00009 1.79149 A9 1.87370 -0.00001 -0.00001 0.00001 0.00000 1.87370 A10 1.90481 0.00002 0.00007 0.00000 0.00007 1.90487 A11 1.93169 -0.00000 -0.00004 -0.00001 -0.00005 1.93164 A12 1.91973 -0.00002 -0.00014 -0.00002 -0.00016 1.91957 A13 1.90857 0.00002 0.00011 -0.00001 0.00010 1.90867 A14 1.92471 -0.00001 0.00001 0.00003 0.00004 1.92475 A15 1.94162 0.00002 0.00014 0.00000 0.00014 1.94177 A16 1.96972 -0.00001 -0.00002 -0.00003 -0.00005 1.96967 A17 1.85538 -0.00001 -0.00006 -0.00001 -0.00007 1.85531 A18 1.92037 -0.00000 -0.00000 -0.00002 -0.00003 1.92035 A19 1.90039 -0.00000 -0.00003 0.00003 -0.00001 1.90038 A20 1.87281 -0.00000 -0.00003 0.00004 0.00001 1.87282 A21 1.94432 0.00002 -0.00001 -0.00000 -0.00001 1.94431 A22 1.89323 -0.00001 -0.00000 -0.00001 -0.00001 1.89322 A23 1.87758 -0.00002 -0.00004 0.00001 -0.00003 1.87755 A24 1.89614 0.00001 0.00012 -0.00001 0.00011 1.89624 A25 1.94585 -0.00001 -0.00001 0.00000 -0.00001 1.94584 A26 1.90580 -0.00000 -0.00006 0.00001 -0.00005 1.90575 A27 2.14676 0.00001 0.00002 0.00004 0.00006 2.14682 A28 2.10650 0.00000 -0.00000 -0.00003 -0.00003 2.10647 A29 2.02992 -0.00001 -0.00002 -0.00002 -0.00003 2.02989 A30 1.92522 0.00002 0.00012 -0.00002 0.00010 1.92532 A31 1.93063 0.00001 0.00001 0.00002 0.00003 1.93065 A32 1.92008 -0.00001 -0.00007 0.00000 -0.00006 1.92002 A33 1.89955 -0.00001 -0.00002 0.00001 -0.00001 1.89953 A34 1.89643 -0.00001 0.00000 -0.00001 -0.00000 1.89643 A35 1.89119 -0.00000 -0.00005 -0.00000 -0.00005 1.89114 A36 1.98258 -0.00000 0.00001 -0.00001 0.00000 1.98259 A37 2.10894 -0.00003 0.00004 0.00004 0.00008 2.10902 A38 2.19138 0.00003 -0.00006 -0.00003 -0.00009 2.19129 A39 2.08239 0.00002 0.00005 0.00000 0.00005 2.08244 A40 2.04289 -0.00002 -0.00004 -0.00002 -0.00006 2.04283 A41 2.15791 0.00001 -0.00001 0.00001 0.00001 2.15792 A42 2.13394 0.00001 0.00003 0.00000 0.00004 2.13398 A43 2.05656 0.00000 0.00002 -0.00001 0.00001 2.05657 A44 2.09265 -0.00001 -0.00005 0.00001 -0.00004 2.09261 A45 2.00042 0.00001 0.00015 0.00001 0.00016 2.00058 A46 2.07725 0.00010 0.00009 -0.00001 0.00008 2.07733 A47 2.20552 -0.00011 -0.00024 -0.00000 -0.00024 2.20528 A48 2.04863 -0.00000 -0.00001 0.00000 -0.00001 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 0.00000 2.11053 A50 2.12403 0.00000 0.00001 -0.00000 0.00001 2.12404 A51 2.06655 -0.00001 -0.00005 0.00001 -0.00004 2.06651 A52 2.12152 0.00000 0.00000 0.00000 0.00001 2.12152 A53 2.09512 0.00001 0.00005 -0.00001 0.00003 2.09515 A54 1.92691 -0.00003 -0.00009 -0.00001 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0.00006 -3.11719 D61 1.06340 -0.00000 0.00008 -0.00008 -0.00000 1.06340 D62 -1.02539 0.00000 0.00017 -0.00009 0.00008 -1.02531 D63 1.92010 -0.00002 0.00084 -0.00013 0.00072 1.92082 D64 -1.24864 -0.00002 0.00024 -0.00005 0.00019 -1.24845 D65 -2.18304 -0.00000 0.00101 -0.00016 0.00084 -2.18220 D66 0.93141 0.00000 0.00040 -0.00009 0.00031 0.93172 D67 -0.11796 -0.00000 0.00095 -0.00012 0.00083 -0.11713 D68 2.99648 -0.00000 0.00034 -0.00004 0.00030 2.99678 D69 -0.00188 0.00000 0.00010 0.00004 0.00015 -0.00174 D70 3.14083 -0.00000 -0.00009 0.00003 -0.00006 3.14077 D71 3.13562 0.00001 0.00034 0.00001 0.00035 3.13597 D72 -0.00485 0.00000 0.00015 -0.00000 0.00015 -0.00470 D73 -3.14155 0.00000 0.00006 -0.00003 0.00003 -3.14153 D74 0.00834 0.00000 0.00007 -0.00004 0.00003 0.00838 D75 0.00403 -0.00000 -0.00017 -0.00000 -0.00017 0.00386 D76 -3.12926 -0.00000 -0.00016 -0.00001 -0.00017 -3.12943 D77 -3.13836 -0.00001 -0.00021 -0.00001 -0.00022 -3.13858 D78 0.00321 -0.00001 -0.00018 -0.00000 -0.00018 0.00302 D79 0.00213 0.00000 -0.00002 0.00000 -0.00002 0.00212 D80 -3.13948 0.00000 0.00001 0.00001 0.00002 -3.13947 D81 -0.00062 0.00000 0.00007 0.00000 0.00007 -0.00055 D82 -3.14093 0.00000 0.00009 -0.00000 0.00009 -3.14084 D83 3.13250 0.00000 0.00006 0.00001 0.00007 3.13257 D84 -0.00781 0.00000 0.00008 0.00000 0.00008 -0.00773 D85 0.00049 -0.00002 0.00009 -0.00010 -0.00000 0.00049 D86 3.13775 -0.00000 0.00275 0.00002 0.00276 3.14051 D87 -3.14010 -0.00001 -0.00107 -0.00010 -0.00117 -3.14127 D88 -0.00285 0.00001 0.00158 0.00002 0.00160 -0.00125 D89 -3.12568 0.00002 0.02123 -0.00000 0.02123 -3.10445 D90 0.01650 0.00001 0.02108 -0.00001 0.02106 0.03756 D91 0.01488 0.00000 0.02244 -0.00000 0.02244 0.03732 D92 -3.12613 -0.00001 0.02228 -0.00001 0.02227 -3.10386 D93 -3.14148 0.00000 -0.00001 0.00000 -0.00001 -3.14148 D94 0.00163 -0.00000 -0.00009 -0.00001 -0.00009 0.00154 D95 0.00014 -0.00000 -0.00004 -0.00000 -0.00004 0.00010 D96 -3.13993 -0.00000 -0.00012 -0.00001 -0.00013 -3.14006 D97 3.14077 -0.00000 -0.00002 -0.00000 -0.00002 3.14075 D98 -0.00235 0.00000 0.00006 0.00000 0.00007 -0.00229 D99 -0.00209 -0.00000 -0.00003 0.00000 -0.00003 -0.00212 D100 3.13797 0.00000 0.00004 0.00001 0.00005 3.13803 D101 -3.14129 -0.00000 0.00119 -0.00000 0.00119 -3.14010 D102 0.00125 -0.00000 0.00291 -0.00000 0.00291 0.00416 D103 -0.00027 0.00000 0.00135 0.00001 0.00135 0.00108 D104 -3.14092 0.00001 0.00307 0.00001 0.00307 -3.13785 D105 3.14147 0.00000 -0.00100 -0.00001 -0.00100 3.14047 D106 0.00074 0.00001 -0.00064 -0.00001 -0.00065 0.00009 D107 0.00045 -0.00000 -0.00115 -0.00002 -0.00117 -0.00072 D108 -3.14029 -0.00000 -0.00079 -0.00002 -0.00081 -3.14110 D109 -0.00010 -0.00000 -0.00061 0.00000 -0.00061 -0.00071 D110 -3.14118 -0.00000 0.00017 0.00000 0.00017 -3.14101 D111 3.14056 -0.00001 -0.00230 0.00000 -0.00230 3.13827 D112 -0.00052 -0.00000 -0.00152 0.00000 -0.00152 -0.00204 D113 -0.00024 0.00000 0.00022 0.00001 0.00024 -0.00001 D114 -3.14157 0.00000 0.00052 0.00001 0.00053 -3.14104 D115 3.14048 -0.00000 -0.00014 0.00001 -0.00013 3.14036 D116 -0.00084 -0.00000 0.00015 0.00001 0.00017 -0.00067 D117 0.00031 -0.00000 -0.00034 -0.00001 -0.00035 -0.00004 D118 -3.14133 0.00000 0.00004 0.00001 0.00005 -3.14128 D119 3.14139 -0.00000 -0.00111 -0.00001 -0.00112 3.14027 D120 -0.00025 -0.00000 -0.00073 0.00001 -0.00072 -0.00097 D121 -0.00014 0.00000 0.00053 -0.00000 0.00053 0.00039 D122 3.14150 -0.00000 0.00015 -0.00002 0.00013 -3.14155 D123 3.14118 0.00000 0.00024 0.00000 0.00024 3.14142 D124 -0.00036 -0.00000 -0.00014 -0.00002 -0.00016 -0.00052 Item Value Threshold Converged? Maximum Force 0.000111 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.085668 0.000006 NO RMS Displacement 0.012738 0.000004 NO Predicted change in Energy=-1.949082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751136 -1.703162 2.563645 2 9 0 -3.564945 -1.132512 1.729767 3 9 0 -6.998556 -1.093016 -1.443272 4 8 0 -0.863663 0.292271 -1.250493 5 7 0 -2.133386 2.032653 0.738137 6 7 0 1.550236 -1.020873 0.229212 7 7 0 -1.830574 2.738152 -0.371774 8 7 0 -3.511334 3.732043 0.751496 9 7 0 8.654886 0.921134 -1.677774 10 6 0 -1.554397 -0.208537 -0.134880 11 6 0 -0.884698 -1.561435 0.258236 12 6 0 -1.433022 0.799382 1.030832 13 6 0 -3.029527 -0.451730 -0.475810 14 6 0 -0.802977 -2.508536 -0.940077 15 6 0 0.479298 -1.382902 0.867925 16 6 0 -3.962489 -0.897583 0.460863 17 6 0 -3.506906 -0.235526 -1.769992 18 6 0 2.650659 -0.967132 1.054393 19 6 0 -5.297239 -1.120541 0.167782 20 6 0 -4.838073 -0.445511 -2.115351 21 6 0 -3.136970 2.635650 1.391586 22 6 0 2.402646 -1.306213 2.361491 23 6 0 -5.712142 -0.884999 -1.134076 24 6 0 3.946856 -0.566981 0.489129 25 6 0 -2.686811 3.745099 -0.320624 26 6 0 5.113664 -0.535126 1.267386 27 6 0 4.027994 -0.205382 -0.863396 28 6 0 6.324851 -0.153465 0.716116 29 6 0 5.234277 0.177872 -1.426461 30 6 0 6.392073 0.206199 -0.637717 31 6 0 7.639474 0.600298 -1.211081 32 1 0 -1.526349 -2.011266 1.022106 33 1 0 -0.375690 1.029726 1.185014 34 1 0 -1.849849 0.395116 1.953219 35 1 0 -0.147676 -2.093165 -1.707116 36 1 0 -1.794093 -2.669250 -1.371931 37 1 0 -0.403586 -3.476121 -0.625488 38 1 0 -1.064974 1.246117 -1.308392 39 1 0 -2.800345 0.100167 -2.520652 40 1 0 -5.984744 -1.465497 0.930794 41 1 0 -5.196196 -0.274581 -3.124239 42 1 0 -3.550059 2.251990 2.314175 43 1 0 3.085618 -1.344852 3.198067 44 1 0 -2.707377 4.511532 -1.083340 45 1 0 5.082730 -0.812757 2.315699 46 1 0 3.126791 -0.229233 -1.465520 47 1 0 7.221029 -0.132906 1.326877 48 1 0 5.286029 0.456207 -2.473715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432781 0.000000 3 F 8.745592 4.675406 0.000000 4 O 4.597497 4.267187 6.292304 0.000000 5 N 5.060560 3.612611 6.180472 2.931856 0.000000 6 N 2.560011 5.331905 8.711157 3.121023 4.811663 7 N 5.916687 4.733556 6.521809 2.772977 1.349565 8 N 7.141008 4.962235 6.344991 4.780184 2.187886 9 N 9.345899 12.851189 15.784234 9.548865 11.111207 10 C 3.851159 2.893604 5.668603 1.404462 2.473928 11 C 2.830362 3.087572 6.363474 2.390174 3.834970 12 C 3.658249 2.960713 6.377894 2.405364 1.448150 13 C 5.009769 2.369537 4.135265 2.417569 2.906698 14 C 3.916627 4.080439 6.375115 2.818610 5.020836 15 C 1.746977 4.142629 7.832239 3.016197 4.302206 16 C 5.223879 1.350315 3.589098 3.734597 3.465369 17 C 6.250223 3.613346 3.610215 2.745028 3.649918 18 C 2.535305 6.254376 9.968026 4.387375 5.655601 19 C 6.531650 2.332549 2.343231 4.864580 4.503100 20 C 7.396887 4.108255 2.353431 4.133792 4.647475 21 C 5.942759 3.807436 6.070520 4.199993 1.340814 22 C 1.710532 6.003448 10.144174 5.125462 5.861646 23 C 7.491094 3.587940 1.339303 4.990718 4.982507 24 C 3.975821 7.634538 11.127126 5.187070 6.617360 25 C 7.058473 5.363424 6.577146 4.013795 2.087996 26 C 4.698536 8.711424 12.424362 6.538558 7.706706 27 C 4.972500 8.076930 11.077407 4.932121 6.748060 28 C 6.072991 9.989699 13.529925 7.465987 8.736210 29 C 6.289498 9.439554 12.298684 6.101551 7.899883 30 C 6.761253 10.321790 13.477604 7.282075 8.826798 31 C 8.185577 11.712823 14.737474 8.508806 10.067764 32 H 2.767347 2.329993 6.071764 3.303050 4.099075 33 H 3.261754 3.891449 7.434802 2.591073 2.072452 34 H 3.397133 2.307625 6.345067 3.353642 2.058725 35 H 4.381707 4.940926 6.928525 2.532083 5.190827 36 H 4.785423 3.888189 5.438386 3.106614 5.164823 37 H 3.827183 4.586275 7.059857 3.847477 5.932813 38 H 5.195111 4.597623 6.379430 0.976576 2.438939 39 H 6.458722 4.491122 4.495488 2.323992 3.846952 40 H 6.935039 2.569954 2.608208 5.837228 5.206451 41 H 8.352462 5.192148 2.596919 4.754270 5.442617 42 H 5.848568 3.434619 6.099148 4.874842 2.130485 43 H 2.445544 6.814028 11.103874 6.169820 6.685566 44 H 7.992761 6.364293 7.067866 4.607536 3.129231 45 H 4.429108 8.673398 12.655666 7.021282 7.915642 46 H 4.904118 7.470282 10.162149 4.030128 6.135283 47 H 6.771618 10.839685 14.518682 8.496226 9.619841 48 H 7.113587 9.926381 12.424690 6.272309 8.237044 6 7 8 9 10 6 N 0.000000 7 N 5.091300 0.000000 8 N 6.962936 2.252667 0.000000 9 N 7.608156 10.721570 12.720828 0.000000 10 C 3.229737 2.969068 4.488144 10.386825 0.000000 11 C 2.494385 4.447251 5.929876 10.045643 1.559926 12 C 3.585492 2.425733 3.605262 10.445920 1.545806 13 C 4.668534 3.409348 4.386612 11.826030 1.533423 14 C 3.019601 5.376491 7.010096 10.087518 2.550092 15 C 1.298432 4.884204 6.488556 8.867322 2.553559 16 C 5.518967 4.296151 4.660627 12.925929 2.574607 17 C 5.494386 3.688883 4.701013 12.217019 2.546883 18 C 1.376497 5.987030 7.755266 6.861561 4.435351 19 C 6.848476 5.215209 5.203629 14.220981 3.864224 20 C 6.829239 4.713897 5.237462 13.569051 3.841998 21 C 6.057325 2.196956 1.323609 12.304813 3.595002 22 C 2.314008 6.461252 7.934183 7.769636 4.805720 23 C 7.390477 5.364224 5.451240 14.490315 4.329300 24 C 2.453032 6.711465 8.612494 5.392170 5.548122 25 C 6.400733 1.322763 1.352572 11.766508 4.116807 26 C 3.743230 7.850072 9.636673 4.830623 6.821733 27 C 2.828092 6.574869 8.657521 4.831188 5.629728 28 C 4.877132 8.721004 10.575866 3.509208 7.925261 29 C 4.213122 7.588117 9.688206 3.509439 6.921241 30 C 5.069582 8.607755 10.603724 2.590979 7.973157 31 C 6.463857 9.744571 11.747342 1.162670 9.291915 32 H 3.327902 4.959075 6.082680 10.933703 2.142250 33 H 2.971146 2.731116 4.162057 9.474104 2.159807 34 H 4.066670 3.300876 3.916600 11.127006 2.193592 35 H 2.789638 5.287429 7.161844 9.304406 2.828889 36 H 4.057751 5.499240 6.959483 11.052853 2.764572 37 H 3.252103 6.381054 7.969429 10.124183 3.498880 38 H 3.787188 1.920824 4.050635 9.732304 1.932015 39 H 5.267451 3.537951 4.939937 11.515500 2.709168 40 H 7.580623 6.051816 5.758848 15.060525 4.726901 41 H 7.570795 5.289615 5.823496 13.977641 4.712041 42 H 6.408722 3.226035 2.152677 12.909978 4.004339 43 H 3.358044 7.320083 8.676424 7.741141 5.824902 44 H 7.103349 2.102376 2.149552 11.930856 4.950554 45 H 4.107950 8.223456 9.846820 5.631563 7.100836 46 H 2.446290 5.880232 8.041864 5.650507 4.866678 47 H 5.843906 9.646756 11.421580 3.492116 8.896659 48 H 4.841873 7.763470 9.926061 3.492689 7.259715 11 12 13 14 15 11 C 0.000000 12 C 2.543820 0.000000 13 C 2.523997 2.526674 0.000000 14 C 1.529586 3.901764 3.066516 0.000000 15 C 1.504686 2.906178 3.870990 2.485992 0.000000 16 C 3.155083 3.098832 1.395191 3.813177 4.486726 17 C 3.570395 3.635471 1.396260 3.628576 4.915781 18 C 3.672304 4.449447 5.905225 4.275681 2.218658 19 C 4.435435 4.400356 2.450313 4.832418 5.824725 20 C 4.744299 4.800271 2.441100 4.681809 6.168717 21 C 4.896196 2.530902 3.609796 6.111205 5.431425 22 C 3.910940 4.573459 6.187805 4.756254 2.436368 23 C 5.069547 5.082798 2.795972 5.174303 6.526090 24 C 4.938236 5.577049 7.043743 5.326649 3.582342 25 C 5.634003 3.475007 4.213658 6.560527 6.142743 26 C 6.168634 6.685504 8.328100 6.616184 4.728175 27 C 5.218380 5.866886 7.072448 5.352447 4.120348 28 C 7.360002 7.822502 9.434725 7.687345 5.975370 29 C 6.580672 7.132842 8.342098 6.625843 5.505456 30 C 7.541794 8.022969 9.445932 7.696100 6.305006 31 C 8.915912 9.347512 10.745928 9.000737 7.715145 32 H 1.094331 2.812211 2.633525 2.149583 2.107424 33 H 2.798593 1.093060 3.463510 4.149445 2.579210 34 H 2.762712 1.089942 2.830013 4.230638 3.124762 35 H 2.165305 4.185128 3.537724 1.091009 2.743794 36 H 2.170644 4.234979 2.691975 1.092994 3.440923 37 H 2.162975 4.699261 4.008106 1.093023 2.718700 38 H 3.220119 2.409772 2.726783 3.781761 3.746048 39 H 3.762026 3.869304 2.130374 3.645960 4.943481 40 H 5.145095 5.085063 3.426305 5.607031 6.464876 41 H 5.629044 5.707845 3.426370 5.390871 7.026876 42 H 5.086575 2.870347 3.919831 6.387427 5.616031 43 H 4.944990 5.450940 7.189579 5.796514 3.496271 44 H 6.480965 4.458000 5.010672 7.275206 6.979017 45 H 6.356404 6.834097 8.586709 6.936663 4.859290 46 H 4.564882 5.299218 6.239334 4.573226 3.712834 47 H 8.299729 8.709155 10.412744 8.669912 6.871976 48 H 7.043601 7.585859 8.600259 6.943900 6.136248 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.640094 6.813811 0.000000 19 C 1.384617 2.782717 7.998669 0.000000 20 C 2.758241 1.391176 8.148649 2.424705 0.000000 21 C 3.745860 4.286733 6.825716 4.502603 4.968492 22 C 6.655397 7.289604 1.372950 8.008437 8.556339 23 C 2.367546 2.385219 8.644802 1.386527 1.385658 24 C 7.916302 7.795644 1.469616 9.266229 9.163681 25 C 4.877764 4.314928 7.251509 5.543225 5.040852 26 C 9.119123 9.144925 2.509658 10.485167 10.511327 27 C 8.128999 7.589305 2.480974 9.426602 8.957243 28 C 10.317375 10.141544 3.778381 11.675139 11.520129 29 C 9.449820 8.757693 3.760419 10.730345 10.115108 30 C 10.471016 9.973312 4.270611 11.791908 11.345674 31 C 11.817131 11.191638 5.698901 13.123303 12.553907 32 H 2.736798 3.856381 4.305654 3.967729 4.823146 33 H 4.135704 4.487476 3.628126 5.466265 5.742961 34 H 2.891617 4.123815 4.787294 4.167674 5.117558 35 H 4.547784 3.839167 4.089568 5.565899 4.988110 36 H 3.346622 3.002531 5.342291 4.128105 3.842330 37 H 4.527119 4.630544 4.294816 5.488704 5.573953 38 H 4.015134 2.893332 4.928200 5.068750 4.212963 39 H 3.351942 1.084163 6.605567 3.866819 2.148109 40 H 2.152412 3.866104 8.650656 1.083442 3.410898 41 H 3.842281 2.165458 8.917047 3.400479 1.084124 42 H 3.677591 4.782261 7.099205 4.362753 5.343800 43 H 7.574176 8.329081 2.219729 8.916571 9.582593 44 H 5.763540 4.862643 7.955766 6.323997 5.493377 45 H 9.233829 9.529319 2.744028 10.604340 10.871587 46 H 7.376689 6.640684 2.668550 8.627073 7.994255 47 H 11.243033 11.166455 4.653865 12.610549 12.544664 48 H 9.796917 8.848132 4.628025 11.021307 10.170495 21 22 23 24 25 21 C 0.000000 22 C 6.867776 0.000000 23 C 5.040382 8.845688 0.000000 24 C 7.826358 2.537083 9.799601 0.000000 25 C 2.089303 7.655852 5.590362 7.953318 0.000000 26 C 8.839808 3.023451 11.094481 1.402904 9.038225 27 C 8.030761 3.775378 9.767569 1.402377 7.809578 28 C 9.887440 4.406787 12.200309 2.424330 9.873382 29 C 9.168415 4.956734 11.001785 2.425230 8.757375 30 C 10.041065 5.215186 12.163433 2.801191 9.749384 31 C 11.271570 6.619850 13.434198 4.229501 10.831198 32 H 4.931982 4.210470 4.841329 5.685596 6.023732 33 H 3.200989 3.815739 6.125527 4.660272 3.870591 34 H 2.644259 4.598360 5.107582 6.055657 4.134400 35 H 6.395274 4.865902 5.722877 4.890596 6.515742 36 H 6.130441 5.780046 4.311756 6.390742 6.560950 37 H 6.992404 4.637401 5.929025 5.350871 7.579715 38 H 3.676119 5.657457 5.115487 5.624665 3.138623 39 H 4.674141 7.272162 3.372197 7.418126 4.258937 40 H 5.014135 8.510028 2.162170 9.981938 6.292276 41 H 5.753480 9.428674 2.144659 9.835514 5.505915 42 H 1.081206 6.935254 5.138652 8.214690 3.149085 43 H 7.604497 1.080649 9.817306 2.947059 8.462253 44 H 3.135083 8.474984 6.176871 8.517204 1.081470 45 H 8.961527 2.725517 11.332935 2.164942 9.385628 46 H 7.456898 4.041075 8.869421 2.146447 7.134709 47 H 10.721811 5.065954 13.186692 3.407410 10.766544 48 H 9.520370 5.899088 11.160342 3.408627 8.889252 26 27 28 29 30 26 C 0.000000 27 C 2.414052 0.000000 28 C 1.384391 2.788029 0.000000 29 C 2.789216 1.385295 2.426885 0.000000 30 C 2.411081 2.410228 1.402405 1.401218 0.000000 31 C 3.716410 3.716556 2.451628 2.451490 1.428310 32 H 6.806535 6.137350 8.073809 7.516240 8.388896 33 H 5.708639 5.011379 6.820341 6.246374 7.057136 34 H 7.058769 6.545454 8.285957 7.852023 8.641639 35 H 6.241542 4.659593 7.178307 5.848230 7.014201 36 H 7.696595 6.342393 8.752506 7.583341 8.707502 37 H 6.532417 5.513006 7.623110 6.765997 7.729205 38 H 6.926978 5.314433 7.788901 6.390278 7.559021 39 H 8.796838 7.033212 9.685566 8.109157 9.383881 40 H 11.142421 10.249973 12.381181 11.581181 12.587311 41 H 11.209258 9.497467 12.144855 10.577425 11.861784 42 H 9.160998 8.576860 10.288530 9.770306 10.570947 43 H 2.914816 4.322262 4.251131 5.321811 5.296380 44 H 9.600174 8.225745 10.323825 9.053629 10.076431 45 H 1.084894 3.404118 2.129835 3.874025 3.387524 46 H 3.392641 1.084107 3.872062 2.146801 3.396605 47 H 2.146231 3.872728 1.084706 3.409491 2.159117 48 H 3.874054 2.147901 3.409673 1.084846 2.157945 31 32 33 34 35 31 C 0.000000 32 H 9.788753 0.000000 33 H 8.376666 3.255487 0.000000 34 H 10.005106 2.600442 1.779330 0.000000 35 H 8.254726 3.058774 4.262495 4.742045 0.000000 36 H 9.985389 2.497207 4.715110 4.522175 1.776206 37 H 9.036090 2.474057 4.856064 4.871127 1.774253 38 H 8.728916 4.031703 2.595961 3.460974 3.485860 39 H 10.533514 4.316520 4.524930 4.583226 3.536834 40 H 13.945410 4.492604 6.144287 4.648074 6.436140 41 H 13.006921 5.803105 6.596071 6.117770 5.550048 42 H 11.847412 4.892873 3.584069 2.543420 6.828423 43 H 6.630369 5.142874 4.655282 5.379216 5.922413 44 H 11.062160 6.955187 4.764994 5.186611 7.110780 45 H 4.579502 6.840302 5.870906 7.046346 6.721580 46 H 4.595341 5.569169 4.569211 6.069970 3.775546 47 H 2.674680 8.951968 7.686480 9.107795 8.206433 48 H 2.674642 8.044730 6.765374 8.397752 6.050795 36 37 38 39 40 36 H 0.000000 37 H 1.772492 0.000000 38 H 3.983183 4.816982 0.000000 39 H 3.162558 4.703821 2.407132 0.000000 40 H 4.930834 6.133021 6.047391 4.950170 0.000000 41 H 4.514347 6.281936 4.762018 2.498971 4.299231 42 H 6.394482 7.166112 4.506708 5.344901 4.654154 43 H 6.815459 5.597895 6.651970 8.332849 9.350216 44 H 7.244377 8.325844 3.662113 4.640544 7.107936 45 H 8.020964 6.770802 7.427467 9.293362 11.172869 46 H 5.493409 4.869445 4.446599 6.029324 9.502145 47 H 9.746231 8.551232 8.803647 10.737119 13.278747 48 H 7.817322 7.158971 6.505166 8.094344 11.929542 41 42 43 44 45 41 H 0.000000 42 H 6.218494 0.000000 43 H 10.474038 7.599391 0.000000 44 H 5.767700 4.166383 9.283666 0.000000 45 H 11.642116 9.160662 2.247255 10.029321 0.000000 46 H 8.486785 8.063678 4.795346 7.527180 4.296954 47 H 13.191663 11.076047 4.698062 11.222886 2.451997 48 H 10.527786 10.209074 6.344662 9.070466 4.958839 46 47 48 46 H 0.000000 47 H 4.956767 0.000000 48 H 2.479636 4.305319 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758606 0.0623816 0.0596445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5192530835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000068 0.000756 -0.000213 Rot= 1.000000 0.000412 0.000043 -0.000068 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3069 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2398 718. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107080 A.U. after 9 cycles NFock= 9 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 0.000009611 -0.000002122 -0.000001527 2 9 0.000001114 -0.000000552 -0.000003918 3 9 -0.000005725 0.000000560 -0.000001760 4 8 -0.000003110 0.000001212 -0.000001440 5 7 -0.000003104 0.000000040 0.000006307 6 7 -0.000011469 -0.000009810 0.000004690 7 7 -0.000005195 0.000001955 0.000006345 8 7 -0.000003399 0.000002379 0.000002207 9 7 0.000004019 0.000003849 -0.000001148 10 6 -0.000003208 -0.000001595 0.000001514 11 6 -0.000000446 0.000002653 -0.000001756 12 6 -0.000000860 -0.000006540 0.000000255 13 6 0.000001871 -0.000000559 0.000006078 14 6 -0.000000160 0.000004136 0.000000581 15 6 -0.000001139 0.000001285 -0.000003778 16 6 0.000005894 0.000000682 0.000001424 17 6 0.000000248 0.000003106 0.000000522 18 6 0.000010696 0.000007808 -0.000001348 19 6 -0.000006119 -0.000001023 -0.000004418 20 6 -0.000000542 0.000003266 -0.000002179 21 6 0.000004241 -0.000009482 0.000006486 22 6 -0.000010027 -0.000007070 -0.000004276 23 6 0.000007286 0.000000484 0.000007462 24 6 -0.000012447 -0.000001177 -0.000008202 25 6 0.000004824 0.000003020 -0.000000069 26 6 0.000011904 0.000001552 -0.000007248 27 6 0.000004368 -0.000000191 0.000000575 28 6 -0.000003381 -0.000002963 0.000007292 29 6 0.000005157 0.000003851 -0.000003166 30 6 0.000000200 0.000001604 -0.000003512 31 6 -0.000010146 -0.000000288 -0.000000303 32 1 0.000000470 -0.000002508 -0.000003660 33 1 -0.000000332 -0.000000641 0.000002142 34 1 0.000000423 -0.000002933 0.000002876 35 1 -0.000000437 0.000000882 -0.000004006 36 1 -0.000000145 0.000000798 -0.000002979 37 1 0.000000950 0.000000620 -0.000004534 38 1 0.000002767 0.000001752 0.000001951 39 1 -0.000002657 0.000002726 -0.000000553 40 1 0.000001424 -0.000001550 0.000000348 41 1 0.000000310 0.000003679 0.000000865 42 1 0.000001546 -0.000004440 0.000003553 43 1 -0.000018291 -0.000008623 -0.000003006 44 1 -0.000001120 0.000001736 0.000006155 45 1 0.000013805 0.000003932 -0.000004345 46 1 0.000012308 0.000003818 0.000004223 47 1 -0.000001187 -0.000001409 -0.000001821 48 1 -0.000000792 0.000002088 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018291 RMS 0.000004737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025274 RMS 0.000005119 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 22 23 24 25 21 26 27 28 29 30 31 32 33 34 DE= -1.13D-07 DEPred=-1.95D-07 R= 5.82D-01 Trust test= 5.82D-01 RLast= 4.43D-02 DXMaxT set to 7.07D-02 ITU= 0 -1 0 1 1 1 0 -1 -1 0 0 -1 -1 1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00008 0.00195 0.00314 0.00523 Eigenvalues --- 0.00633 0.00910 0.01156 0.01310 0.01481 Eigenvalues --- 0.01529 0.01806 0.01861 0.01936 0.02069 Eigenvalues --- 0.02096 0.02137 0.02148 0.02168 0.02175 Eigenvalues --- 0.02190 0.02191 0.02202 0.02212 0.02224 Eigenvalues --- 0.02239 0.02258 0.02270 0.02280 0.02307 Eigenvalues --- 0.02472 0.02518 0.02786 0.03440 0.03956 Eigenvalues --- 0.04357 0.04894 0.04988 0.05435 0.05561 Eigenvalues --- 0.05632 0.05689 0.05998 0.06334 0.06763 Eigenvalues --- 0.07103 0.08125 0.08849 0.09313 0.12621 Eigenvalues --- 0.13820 0.14623 0.15186 0.15398 0.15896 Eigenvalues --- 0.15986 0.15997 0.16005 0.16007 0.16018 Eigenvalues --- 0.16029 0.16075 0.16202 0.16348 0.17051 Eigenvalues --- 0.17475 0.18414 0.18970 0.20019 0.21945 Eigenvalues --- 0.22076 0.22663 0.23004 0.23510 0.23745 Eigenvalues --- 0.24172 0.24402 0.24723 0.24929 0.24974 Eigenvalues --- 0.25147 0.25488 0.25997 0.26385 0.26881 Eigenvalues --- 0.27791 0.28593 0.28919 0.29280 0.30609 Eigenvalues --- 0.30688 0.32161 0.33970 0.34324 0.34445 Eigenvalues --- 0.34481 0.34525 0.34703 0.34886 0.35290 Eigenvalues --- 0.35346 0.35404 0.35480 0.35497 0.35581 Eigenvalues --- 0.35669 0.35699 0.35872 0.36001 0.36368 Eigenvalues --- 0.37859 0.40902 0.41574 0.42512 0.42765 Eigenvalues --- 0.43121 0.43967 0.44645 0.45422 0.46124 Eigenvalues --- 0.46575 0.46818 0.47137 0.47573 0.47799 Eigenvalues --- 0.48248 0.48645 0.49471 0.50438 0.52261 Eigenvalues --- 0.53102 0.54187 0.55675 0.57052 0.60740 Eigenvalues --- 0.62659 0.65357 1.27122 Eigenvalue 1 is 2.02D-06 Eigenvector: D14 D15 D13 D65 D66 1 0.32684 0.31743 0.27848 0.24218 0.23890 D63 D64 D19 D67 D8 1 0.23663 0.23336 -0.22766 0.21691 0.21391 Eigenvalue 2 is 7.70D-05 Eigenvector: D92 D91 D90 D89 D63 1 -0.49782 -0.46654 -0.43703 -0.40575 -0.15113 D65 D67 D64 D66 D68 1 -0.14461 -0.13211 -0.12664 -0.12012 -0.10762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.45231097D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.98341 0.13382 -2.00000 0.62699 0.12615 RFO-DIIS coefs: 0.12962 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01307045 RMS(Int)= 0.00006244 Iteration 2 RMS(Cart)= 0.00010493 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30131 -0.00001 0.00014 -0.00016 -0.00002 3.30129 R2 3.23244 -0.00001 0.00007 -0.00029 -0.00022 3.23222 R3 2.55173 -0.00000 0.00008 -0.00005 0.00004 2.55176 R4 2.53092 0.00001 -0.00013 0.00002 -0.00011 2.53081 R5 2.65405 0.00000 -0.00009 -0.00006 -0.00015 2.65390 R6 1.84546 -0.00000 -0.00001 -0.00003 -0.00004 1.84542 R7 2.55031 0.00000 -0.00001 -0.00019 -0.00020 2.55011 R8 2.73661 0.00000 -0.00008 -0.00007 -0.00014 2.73646 R9 2.53377 -0.00001 0.00008 0.00008 0.00017 2.53394 R10 2.45368 0.00000 -0.00006 0.00008 0.00002 2.45370 R11 2.60120 0.00002 0.00001 0.00021 0.00022 2.60142 R12 2.49966 -0.00000 0.00000 0.00003 0.00003 2.49969 R13 2.50126 0.00001 -0.00009 -0.00011 -0.00020 2.50106 R14 2.55599 0.00000 0.00001 0.00002 0.00002 2.55601 R15 2.19713 0.00000 -0.00000 0.00004 0.00004 2.19717 R16 2.94783 -0.00000 0.00019 -0.00017 0.00002 2.94786 R17 2.92115 -0.00000 0.00004 -0.00004 0.00000 2.92115 R18 2.89775 -0.00001 0.00004 0.00016 0.00020 2.89795 R19 2.89050 -0.00000 0.00001 -0.00007 -0.00006 2.89044 R20 2.84345 -0.00000 0.00001 -0.00001 0.00000 2.84345 R21 2.06799 -0.00000 0.00000 -0.00001 -0.00001 2.06798 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00002 -0.00005 -0.00007 2.05963 R24 2.63653 -0.00000 -0.00002 0.00008 0.00005 2.63658 R25 2.63855 0.00000 0.00004 -0.00000 0.00003 2.63858 R26 2.06171 0.00000 -0.00001 0.00003 0.00002 2.06173 R27 2.06546 0.00000 -0.00001 -0.00003 -0.00005 2.06541 R28 2.06551 0.00000 -0.00001 -0.00001 -0.00002 2.06550 R29 2.61655 0.00000 -0.00004 -0.00003 -0.00008 2.61647 R30 2.62894 0.00000 -0.00003 0.00002 -0.00001 2.62893 R31 2.04877 -0.00000 0.00000 -0.00001 -0.00001 2.04876 R32 2.59450 0.00001 -0.00002 0.00009 0.00006 2.59456 R33 2.77717 0.00003 0.00005 0.00037 0.00042 2.77759 R34 2.62016 -0.00000 0.00005 0.00000 0.00005 2.62021 R35 2.04741 -0.00000 0.00001 0.00001 0.00001 2.04742 R36 2.61851 0.00000 0.00002 -0.00002 -0.00000 2.61851 R37 2.04870 -0.00000 0.00001 -0.00000 0.00001 2.04871 R38 2.04318 -0.00000 0.00001 -0.00004 -0.00004 2.04315 R39 2.04213 -0.00001 -0.00001 -0.00021 -0.00022 2.04191 R40 2.65110 0.00002 -0.00000 0.00027 0.00027 2.65137 R41 2.65011 0.00000 0.00005 -0.00001 0.00004 2.65015 R42 2.04368 0.00000 -0.00000 -0.00005 -0.00005 2.04363 R43 2.61612 -0.00001 -0.00001 -0.00007 -0.00008 2.61604 R44 2.05015 -0.00000 0.00000 -0.00005 -0.00005 2.05010 R45 2.61783 0.00000 -0.00003 0.00001 -0.00002 2.61781 R46 2.04867 -0.00001 -0.00001 -0.00028 -0.00029 2.04838 R47 2.65016 -0.00000 0.00001 0.00001 0.00002 2.65018 R48 2.04980 -0.00000 0.00001 -0.00003 -0.00002 2.04977 R49 2.64792 -0.00001 -0.00000 -0.00014 -0.00014 2.64778 R50 2.05006 -0.00000 0.00001 -0.00004 -0.00003 2.05004 R51 2.69911 -0.00000 -0.00001 -0.00013 -0.00013 2.69898 A1 1.56378 0.00000 -0.00003 -0.00010 -0.00013 1.56365 A2 1.86920 0.00000 0.00003 -0.00042 -0.00039 1.86881 A3 2.09775 0.00000 0.00003 -0.00010 -0.00007 2.09767 A4 1.91097 -0.00000 0.00001 0.00020 0.00021 1.91119 A5 2.27376 -0.00000 -0.00004 -0.00008 -0.00013 2.27363 A6 1.95559 0.00001 0.00008 -0.00004 0.00004 1.95563 A7 1.79354 0.00000 -0.00000 -0.00053 -0.00053 1.79300 A8 1.79149 0.00000 0.00007 -0.00056 -0.00050 1.79099 A9 1.87370 -0.00000 0.00005 -0.00005 -0.00000 1.87370 A10 1.90487 0.00000 -0.00006 -0.00013 -0.00019 1.90468 A11 1.93164 0.00000 0.00007 0.00013 0.00019 1.93183 A12 1.91957 -0.00000 -0.00001 -0.00014 -0.00015 1.91942 A13 1.90867 0.00000 -0.00011 -0.00012 -0.00023 1.90844 A14 1.92475 -0.00000 0.00006 0.00029 0.00036 1.92511 A15 1.94177 0.00000 -0.00001 0.00022 0.00021 1.94197 A16 1.96967 0.00000 -0.00002 0.00023 0.00021 1.96988 A17 1.85531 -0.00000 -0.00008 -0.00044 -0.00053 1.85478 A18 1.92035 0.00000 -0.00004 -0.00010 -0.00014 1.92021 A19 1.90038 -0.00000 0.00011 0.00019 0.00030 1.90069 A20 1.87282 -0.00000 0.00005 -0.00011 -0.00006 1.87276 A21 1.94431 -0.00000 0.00001 -0.00002 -0.00001 1.94430 A22 1.89322 0.00000 0.00003 0.00003 0.00006 1.89328 A23 1.87755 -0.00000 -0.00001 -0.00000 -0.00001 1.87754 A24 1.89624 0.00000 -0.00012 -0.00005 -0.00017 1.89607 A25 1.94584 0.00000 0.00002 0.00004 0.00006 1.94590 A26 1.90575 -0.00000 0.00007 0.00000 0.00007 1.90582 A27 2.14682 -0.00001 0.00005 0.00004 0.00009 2.14691 A28 2.10647 0.00001 -0.00002 0.00002 0.00000 2.10647 A29 2.02989 0.00000 -0.00003 -0.00006 -0.00009 2.02979 A30 1.92532 0.00000 -0.00011 0.00012 0.00001 1.92533 A31 1.93065 0.00000 0.00001 -0.00008 -0.00007 1.93058 A32 1.92002 -0.00000 0.00001 -0.00007 -0.00006 1.91996 A33 1.89953 -0.00000 0.00004 -0.00002 0.00002 1.89956 A34 1.89643 -0.00000 0.00003 0.00002 0.00005 1.89647 A35 1.89114 -0.00000 0.00002 0.00002 0.00005 1.89119 A36 1.98259 -0.00000 -0.00004 0.00014 0.00010 1.98268 A37 2.10902 -0.00002 0.00011 -0.00061 -0.00051 2.10851 A38 2.19129 0.00002 -0.00006 0.00049 0.00043 2.19172 A39 2.08244 -0.00000 -0.00001 0.00007 0.00006 2.08250 A40 2.04283 0.00000 -0.00002 -0.00010 -0.00012 2.04271 A41 2.15792 0.00000 0.00003 0.00003 0.00007 2.15798 A42 2.13398 -0.00000 0.00000 0.00003 0.00003 2.13401 A43 2.05657 0.00000 -0.00009 0.00004 -0.00005 2.05652 A44 2.09261 -0.00000 0.00009 -0.00007 0.00002 2.09262 A45 2.00058 -0.00002 -0.00003 -0.00031 -0.00035 2.00023 A46 2.07733 0.00001 0.00002 0.00068 0.00069 2.07803 A47 2.20528 0.00001 0.00002 -0.00036 -0.00035 2.20493 A48 2.04862 -0.00000 0.00003 -0.00000 0.00002 2.04865 A49 2.11053 -0.00000 0.00006 0.00004 0.00010 2.11063 A50 2.12404 0.00000 -0.00008 -0.00004 -0.00012 2.12391 A51 2.06651 -0.00000 0.00004 -0.00000 0.00004 2.06655 A52 2.12152 -0.00000 0.00004 -0.00000 0.00004 2.12156 A53 2.09515 0.00000 -0.00008 0.00000 -0.00008 2.09507 A54 1.92681 -0.00000 -0.00005 0.00021 0.00017 1.92698 A55 2.14390 -0.00000 -0.00003 -0.00009 -0.00012 2.14378 A56 2.21245 0.00000 0.00007 -0.00012 -0.00005 2.21240 A57 1.92222 0.00001 0.00003 0.00032 0.00035 1.92257 A58 2.10645 -0.00002 0.00002 -0.00056 -0.00055 2.10591 A59 2.25451 0.00001 -0.00005 0.00024 0.00020 2.25470 A60 2.06895 0.00000 0.00003 -0.00003 -0.00000 2.06895 A61 2.08479 -0.00000 0.00004 0.00003 0.00007 2.08486 A62 2.12945 0.00000 -0.00007 -0.00000 -0.00007 2.12938 A63 2.12512 0.00002 -0.00001 -0.00004 -0.00005 2.12508 A64 2.08541 0.00000 -0.00002 0.00045 0.00043 2.08584 A65 2.07265 -0.00002 0.00003 -0.00041 -0.00038 2.07227 A66 2.00193 -0.00000 -0.00003 0.00068 0.00065 2.00258 A67 2.12296 0.00000 -0.00000 -0.00037 -0.00037 2.12259 A68 2.15829 0.00000 0.00003 -0.00031 -0.00028 2.15801 A69 2.10948 0.00001 -0.00001 0.00022 0.00021 2.10969 A70 2.10194 0.00001 -0.00002 0.00015 0.00013 2.10206 A71 2.07176 -0.00002 0.00003 -0.00036 -0.00033 2.07143 A72 2.11032 0.00001 -0.00004 0.00024 0.00020 2.11052 A73 2.07361 -0.00000 -0.00004 0.00005 0.00000 2.07362 A74 2.09925 -0.00001 0.00008 -0.00029 -0.00021 2.09904 A75 2.09100 0.00000 -0.00000 -0.00001 -0.00001 2.09098 A76 2.09883 -0.00000 0.00005 0.00007 0.00011 2.09894 A77 2.09336 -0.00000 -0.00004 -0.00005 -0.00010 2.09326 A78 2.09013 0.00000 0.00003 0.00002 0.00005 2.09018 A79 2.10006 -0.00000 0.00002 -0.00005 -0.00003 2.10003 A80 2.09300 0.00000 -0.00005 0.00003 -0.00002 2.09298 A81 2.09279 -0.00000 0.00000 -0.00006 -0.00006 2.09273 A82 2.09457 0.00000 -0.00003 0.00005 0.00002 2.09459 A83 2.09582 -0.00000 0.00003 0.00001 0.00004 2.09586 A84 3.14157 -0.00000 0.00013 0.00056 0.00070 3.14226 A85 3.14155 -0.00000 0.00003 -0.00001 0.00003 3.14158 D1 0.00690 0.00000 0.00007 -0.00136 -0.00129 0.00560 D2 3.12392 0.00000 0.00015 -0.00071 -0.00056 3.12336 D3 -0.00390 -0.00000 -0.00004 0.00096 0.00092 -0.00298 D4 3.13910 0.00000 0.00057 0.00206 0.00263 -3.14145 D5 -2.81082 0.00000 -0.00033 -0.00099 -0.00132 -2.81214 D6 -0.73083 0.00000 -0.00035 -0.00125 -0.00160 -0.73243 D7 1.39047 -0.00000 -0.00026 -0.00089 -0.00115 1.38932 D8 3.10540 -0.00000 0.00017 -0.00010 0.00006 3.10546 D9 0.00007 0.00000 0.00022 -0.00041 -0.00019 -0.00012 D10 -0.98453 -0.00000 0.00007 0.00091 0.00098 -0.98356 D11 1.10179 0.00000 -0.00005 0.00085 0.00080 1.10259 D12 -3.12202 -0.00000 0.00004 0.00087 0.00091 -3.12111 D13 2.11225 -0.00000 0.00000 0.00130 0.00130 2.11355 D14 -2.08461 0.00000 -0.00012 0.00125 0.00113 -2.08349 D15 -0.02524 -0.00000 -0.00003 0.00127 0.00124 -0.02400 D16 -0.00525 0.00000 -0.00016 0.00009 -0.00007 -0.00532 D17 -3.13944 -0.00000 -0.00014 0.00001 -0.00014 -3.13958 D18 -3.10575 0.00000 -0.00010 -0.00026 -0.00036 -3.10612 D19 0.04324 0.00000 -0.00008 -0.00035 -0.00043 0.04281 D20 -0.00781 -0.00000 -0.00007 0.00135 0.00127 -0.00653 D21 -3.12347 -0.00000 -0.00016 0.00068 0.00051 -3.12295 D22 0.00478 0.00000 0.00004 -0.00059 -0.00055 0.00423 D23 -3.13666 -0.00000 -0.00021 -0.00251 -0.00272 -3.13938 D24 0.00518 -0.00000 -0.00022 0.00062 0.00040 0.00558 D25 -3.14127 0.00000 -0.00004 -0.00004 -0.00008 -3.14135 D26 0.00780 -0.00000 0.00003 0.00026 0.00029 0.00809 D27 -3.14155 -0.00000 0.00001 0.00035 0.00036 -3.14120 D28 -0.00821 0.00000 0.00012 -0.00057 -0.00044 -0.00866 D29 3.13834 -0.00000 -0.00006 0.00011 0.00005 3.13840 D30 -0.92421 0.00000 -0.00033 0.00024 -0.00009 -0.92430 D31 1.24426 0.00000 -0.00041 0.00045 0.00004 1.24430 D32 -2.99062 0.00000 -0.00041 0.00016 -0.00025 -2.99087 D33 -2.99474 -0.00000 -0.00028 0.00050 0.00022 -2.99452 D34 -0.82627 0.00000 -0.00036 0.00071 0.00035 -0.82592 D35 1.22203 -0.00000 -0.00037 0.00042 0.00006 1.22209 D36 1.17235 0.00000 -0.00028 0.00030 0.00001 1.17236 D37 -2.94237 0.00001 -0.00036 0.00051 0.00015 -2.94223 D38 -0.89407 0.00000 -0.00037 0.00022 -0.00015 -0.89421 D39 1.16648 0.00000 0.00018 0.00029 0.00047 1.16695 D40 -0.91805 0.00000 0.00021 0.00029 0.00051 -0.91754 D41 -3.01903 0.00000 0.00019 0.00030 0.00049 -3.01853 D42 -3.06544 0.00000 0.00020 0.00007 0.00027 -3.06516 D43 1.13322 0.00000 0.00023 0.00008 0.00031 1.13353 D44 -0.96776 0.00000 0.00021 0.00008 0.00029 -0.96747 D45 -0.95900 -0.00000 0.00010 0.00003 0.00012 -0.95887 D46 -3.04353 -0.00000 0.00013 0.00003 0.00016 -3.04337 D47 1.13868 -0.00000 0.00011 0.00004 0.00014 1.13882 D48 -3.09563 0.00000 0.00015 0.00000 0.00016 -3.09547 D49 0.05001 0.00000 0.00026 0.00041 0.00067 0.05068 D50 1.12688 -0.00000 0.00012 0.00006 0.00018 1.12706 D51 -2.01066 -0.00000 0.00023 0.00046 0.00069 -2.00997 D52 -0.98608 0.00000 0.00016 0.00012 0.00029 -0.98579 D53 2.15957 0.00000 0.00027 0.00053 0.00080 2.16036 D54 1.12691 0.00000 0.00018 0.00098 0.00116 1.12807 D55 -0.97569 0.00000 0.00020 0.00097 0.00116 -0.97452 D56 -3.06439 0.00000 0.00016 0.00103 0.00119 -3.06321 D57 -1.06919 -0.00000 0.00025 0.00059 0.00084 -1.06835 D58 3.11140 -0.00000 0.00027 0.00058 0.00085 3.11225 D59 1.02270 -0.00000 0.00022 0.00064 0.00087 1.02357 D60 -3.11719 0.00000 0.00015 0.00067 0.00082 -3.11637 D61 1.06340 -0.00000 0.00016 0.00066 0.00083 1.06423 D62 -1.02531 -0.00000 0.00012 0.00073 0.00085 -1.02446 D63 1.92082 -0.00001 -0.00066 -0.00401 -0.00467 1.91615 D64 -1.24845 -0.00001 -0.00056 -0.00328 -0.00385 -1.25230 D65 -2.18220 -0.00000 -0.00072 -0.00363 -0.00435 -2.18654 D66 0.93172 -0.00000 -0.00062 -0.00291 -0.00353 0.92819 D67 -0.11713 -0.00000 -0.00057 -0.00352 -0.00410 -0.12123 D68 2.99678 -0.00000 -0.00048 -0.00280 -0.00328 2.99350 D69 -0.00174 0.00000 0.00009 0.00001 0.00010 -0.00164 D70 3.14077 -0.00000 0.00008 0.00027 0.00034 3.14112 D71 3.13597 0.00000 -0.00001 -0.00038 -0.00039 3.13558 D72 -0.00470 0.00000 -0.00002 -0.00012 -0.00014 -0.00485 D73 -3.14153 0.00000 -0.00009 -0.00015 -0.00024 3.14142 D74 0.00838 0.00000 -0.00011 -0.00018 -0.00029 0.00808 D75 0.00386 -0.00000 0.00001 0.00023 0.00024 0.00409 D76 -3.12943 -0.00000 -0.00001 0.00019 0.00018 -3.12924 D77 -3.13858 -0.00000 0.00001 0.00021 0.00023 -3.13835 D78 0.00302 -0.00000 0.00002 0.00017 0.00018 0.00321 D79 0.00212 -0.00000 0.00002 -0.00004 -0.00001 0.00210 D80 -3.13947 0.00000 0.00003 -0.00009 -0.00006 -3.13953 D81 -0.00055 0.00000 0.00001 -0.00018 -0.00017 -0.00072 D82 -3.14084 0.00000 -0.00001 -0.00002 -0.00003 -3.14087 D83 3.13257 -0.00000 0.00003 -0.00014 -0.00011 3.13245 D84 -0.00773 0.00000 0.00000 0.00002 0.00003 -0.00770 D85 0.00049 0.00000 0.00001 -0.00044 -0.00043 0.00005 D86 3.14051 -0.00000 -0.00067 -0.00166 -0.00233 3.13818 D87 -3.14127 0.00000 0.00028 0.00164 0.00192 -3.13935 D88 -0.00125 0.00000 -0.00040 0.00043 0.00003 -0.00122 D89 -3.10445 -0.00000 -0.00500 -0.01122 -0.01622 -3.12067 D90 0.03756 -0.00000 -0.00501 -0.01222 -0.01723 0.02033 D91 0.03732 -0.00001 -0.00529 -0.01339 -0.01868 0.01864 D92 -3.10386 -0.00001 -0.00529 -0.01439 -0.01968 -3.12354 D93 -3.14148 0.00000 0.00001 -0.00011 -0.00010 -3.14158 D94 0.00154 -0.00000 -0.00001 0.00010 0.00009 0.00163 D95 0.00010 -0.00000 0.00001 -0.00006 -0.00006 0.00005 D96 -3.14006 -0.00000 -0.00001 0.00015 0.00014 -3.13992 D97 3.14075 -0.00000 -0.00002 0.00021 0.00019 3.14094 D98 -0.00229 0.00000 -0.00001 0.00000 -0.00001 -0.00229 D99 -0.00212 -0.00000 -0.00000 0.00006 0.00005 -0.00207 D100 3.13803 0.00000 0.00001 -0.00015 -0.00014 3.13788 D101 -3.14010 -0.00000 -0.00031 -0.00125 -0.00156 3.14153 D102 0.00416 -0.00000 -0.00070 -0.00206 -0.00276 0.00140 D103 0.00108 -0.00000 -0.00031 -0.00025 -0.00056 0.00052 D104 -3.13785 -0.00000 -0.00069 -0.00107 -0.00176 -3.13961 D105 3.14047 0.00000 0.00025 0.00120 0.00145 -3.14127 D106 0.00009 0.00000 0.00017 0.00114 0.00131 0.00140 D107 -0.00072 0.00000 0.00025 0.00023 0.00047 -0.00025 D108 -3.14110 0.00000 0.00016 0.00017 0.00034 -3.14077 D109 -0.00071 -0.00000 0.00015 0.00009 0.00024 -0.00047 D110 -3.14101 -0.00000 -0.00003 -0.00020 -0.00023 -3.14124 D111 3.13827 0.00000 0.00053 0.00089 0.00142 3.13968 D112 -0.00204 0.00000 0.00035 0.00061 0.00096 -0.00108 D113 -0.00001 -0.00000 -0.00003 -0.00003 -0.00007 -0.00007 D114 -3.14104 -0.00000 -0.00012 -0.00029 -0.00041 -3.14145 D115 3.14036 0.00000 0.00005 0.00002 0.00007 3.14043 D116 -0.00067 -0.00000 -0.00003 -0.00024 -0.00027 -0.00095 D117 -0.00004 0.00000 0.00007 0.00011 0.00018 0.00014 D118 -3.14128 0.00000 0.00000 0.00003 0.00003 -3.14125 D119 3.14027 0.00000 0.00025 0.00039 0.00064 3.14091 D120 -0.00097 0.00000 0.00018 0.00031 0.00049 -0.00048 D121 0.00039 -0.00000 -0.00013 -0.00013 -0.00026 0.00013 D122 -3.14155 0.00000 -0.00006 -0.00005 -0.00011 3.14152 D123 3.14142 0.00000 -0.00004 0.00012 0.00008 3.14150 D124 -0.00052 0.00000 0.00003 0.00020 0.00023 -0.00029 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.085849 0.000006 NO RMS Displacement 0.013075 0.000004 NO Predicted change in Energy=-4.044704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750305 -1.696231 2.560310 2 9 0 -3.564592 -1.137501 1.727457 3 9 0 -6.998476 -1.098528 -1.445100 4 8 0 -0.866546 0.300831 -1.249532 5 7 0 -2.139103 2.032944 0.744463 6 7 0 1.551491 -1.016008 0.225905 7 7 0 -1.839201 2.741509 -0.364155 8 7 0 -3.520108 3.729926 0.764700 9 7 0 8.665146 0.900940 -1.678011 10 6 0 -1.556073 -0.204479 -0.135305 11 6 0 -0.883613 -1.557155 0.253888 12 6 0 -1.436033 0.800368 1.033197 13 6 0 -3.030862 -0.449984 -0.476524 14 6 0 -0.800161 -2.500946 -0.946874 15 6 0 0.480119 -1.377932 0.863967 16 6 0 -3.962745 -0.900237 0.459158 17 6 0 -3.508898 -0.232079 -1.770198 18 6 0 2.651529 -0.962296 1.051798 19 6 0 -5.296955 -1.125671 0.165706 20 6 0 -4.839617 -0.444312 -2.115888 21 6 0 -3.142700 2.632588 1.401151 22 6 0 2.402126 -1.300726 2.358834 23 6 0 -5.712601 -0.888069 -1.135569 24 6 0 3.949422 -0.565651 0.487376 25 6 0 -2.697432 3.746556 -0.308805 26 6 0 5.111638 -0.515887 1.271797 27 6 0 4.037645 -0.226969 -0.870648 28 6 0 6.324803 -0.139758 0.721179 29 6 0 5.245964 0.150641 -1.433137 30 6 0 6.398940 0.196488 -0.638310 31 6 0 7.648369 0.584756 -1.211062 32 1 0 -1.524469 -2.009850 1.016728 33 1 0 -0.379039 1.032376 1.187198 34 1 0 -1.851382 0.392677 1.954701 35 1 0 -0.144884 -2.082811 -1.712445 36 1 0 -1.790858 -2.661557 -1.379664 37 1 0 -0.399896 -3.468899 -0.634572 38 1 0 -1.070955 1.254134 -1.305102 39 1 0 -2.803165 0.106864 -2.520169 40 1 0 -5.983629 -1.474087 0.927903 41 1 0 -5.198264 -0.272002 -3.124360 42 1 0 -3.553560 2.245734 2.323379 43 1 0 3.084456 -1.341260 3.195695 44 1 0 -2.720564 4.514825 -1.069557 45 1 0 5.075425 -0.773955 2.324900 46 1 0 3.140367 -0.264234 -1.477659 47 1 0 7.217195 -0.105045 1.336800 48 1 0 5.303037 0.410777 -2.484771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429917 0.000000 3 F 8.743236 4.675275 0.000000 4 O 4.595363 4.267402 6.292616 0.000000 5 N 5.054970 3.612482 6.181732 2.931831 0.000000 6 N 2.560089 5.333267 8.712118 3.123761 4.815132 7 N 5.911985 4.732709 6.521690 2.772518 1.349459 8 N 7.134692 4.961928 6.347931 4.780922 2.187997 9 N 9.346302 12.857642 15.792440 9.560171 11.130211 10 C 3.848512 2.893884 5.668742 1.404382 2.473859 11 C 2.829950 3.087907 6.363054 2.390120 3.834805 12 C 3.653102 2.961097 6.378756 2.405141 1.448074 13 C 5.007267 2.369616 4.135300 2.417753 2.907057 14 C 3.918144 4.080822 6.374489 2.818858 5.020911 15 C 1.746967 4.142839 7.831937 3.016394 4.302172 16 C 5.221234 1.350334 3.589036 3.734787 3.465635 17 C 6.248028 3.613376 3.610204 2.745380 3.651053 18 C 2.535532 6.255188 9.968734 4.389585 5.658274 19 C 6.529090 2.332442 2.343205 4.864805 4.503758 20 C 7.394684 4.108223 2.353428 4.134139 4.648784 21 C 5.936144 3.807629 6.073662 4.200486 1.340902 22 C 1.710418 6.002250 10.143082 5.125379 5.860231 23 C 7.488779 3.587907 1.339245 4.991064 4.983646 24 C 3.976131 7.637095 11.129910 5.192416 6.624872 25 C 7.052847 5.362122 6.577612 4.013743 2.087480 26 C 4.698373 8.710396 12.424808 6.539328 7.703756 27 C 4.973611 8.085372 11.085377 4.947041 6.772592 28 C 6.072893 9.990406 13.532249 7.469492 8.738356 29 C 6.290430 9.448522 12.308000 6.117111 7.926173 30 C 6.761704 10.327070 13.484018 7.291898 8.842105 31 C 8.185929 11.718855 14.745111 8.519734 10.085432 32 H 2.766876 2.329857 6.070902 3.302733 4.098303 33 H 3.256709 3.892043 7.435501 2.590458 2.072432 34 H 3.391028 2.308284 6.346252 3.353423 2.058625 35 H 4.382607 4.941756 6.929070 2.533147 5.191604 36 H 4.786727 3.888841 5.437521 3.105967 5.164449 37 H 3.830481 4.585837 7.058107 3.847961 5.932694 38 H 5.192596 4.597234 6.378881 0.976554 2.438894 39 H 6.456746 4.491164 4.495484 2.324357 3.848193 40 H 6.932530 2.569886 2.608084 5.837473 5.207043 41 H 8.350412 5.192119 2.596887 4.754671 5.444175 42 H 5.841102 3.435335 6.103521 4.875283 2.130479 43 H 2.444990 6.812274 11.102316 6.169839 6.684262 44 H 7.987496 6.362740 7.067622 4.607333 3.128658 45 H 4.428620 8.668276 12.652957 7.017032 7.901004 46 H 4.905936 7.482770 10.173163 4.052986 6.171520 47 H 6.771227 10.838151 14.519342 8.497100 9.615725 48 H 7.114752 9.938555 12.437288 6.292984 8.273138 6 7 8 9 10 6 N 0.000000 7 N 5.095478 0.000000 8 N 6.966729 2.253160 0.000000 9 N 7.609446 10.745009 12.745603 0.000000 10 C 3.232028 2.968396 4.488539 10.395923 0.000000 11 C 2.494665 4.446755 5.930031 10.047550 1.559938 12 C 3.588348 2.425524 3.605242 10.459186 1.545808 13 C 4.670306 3.408564 4.387670 11.834913 1.533528 14 C 3.018396 5.376104 7.010803 10.084613 2.550256 15 C 1.298442 4.884395 6.488596 8.868460 2.553745 16 C 5.520381 4.295299 4.661298 12.933497 2.574788 17 C 5.496045 3.688776 4.703543 12.227002 2.546991 18 C 1.376615 5.990805 7.758123 6.862003 4.437050 19 C 6.849588 5.214584 5.205075 14.228376 3.864375 20 C 6.830600 4.713865 5.240531 13.578662 3.842121 21 C 6.060436 2.197107 1.323502 12.324977 3.595418 22 C 2.313878 6.460896 7.932312 7.769740 4.805187 23 C 7.391686 5.363967 5.453800 14.498772 4.329498 24 C 2.453826 6.720905 8.621065 5.392387 5.552355 25 C 6.404786 1.322780 1.352584 11.793237 4.116246 26 C 3.744150 7.848638 9.632814 4.830753 6.821677 27 C 2.829482 6.603462 8.686254 4.830919 5.641889 28 C 4.878280 8.725285 10.578214 3.509469 7.927544 29 C 4.214572 7.619375 9.720379 3.509091 6.933843 30 C 5.070974 8.626660 10.622671 2.590930 7.980979 31 C 6.465233 9.766413 11.769903 1.162690 9.300640 32 H 3.327861 4.957954 6.082033 10.934467 2.141855 33 H 2.974376 2.731282 4.161922 9.488097 2.159683 34 H 4.068498 3.300644 3.916374 11.137876 2.193611 35 H 2.788002 5.287973 7.163540 9.301643 2.829657 36 H 4.056720 5.497882 6.959860 11.050267 2.764197 37 H 3.250385 6.380743 7.969741 10.117274 3.498921 38 H 3.791405 1.920381 4.051169 9.749639 1.931662 39 H 5.269231 3.538217 4.942768 11.526575 2.709198 40 H 7.581601 6.051193 5.759976 15.067121 4.727110 41 H 7.572120 5.289923 5.827214 13.987918 4.712172 42 H 6.410921 3.226090 2.152539 12.927349 4.004825 43 H 3.357890 7.320104 8.674499 7.741096 5.824289 44 H 7.107657 2.102152 2.149380 11.960969 4.949817 45 H 4.108829 8.209845 9.828649 5.631577 7.096032 46 H 2.447819 5.922033 8.083527 5.649863 4.884878 47 H 5.845010 9.644398 11.415953 3.492513 8.896472 48 H 4.843302 7.806464 9.971143 3.492120 7.276394 11 12 13 14 15 11 C 0.000000 12 C 2.543699 0.000000 13 C 2.523888 2.527077 0.000000 14 C 1.529553 3.901754 3.066545 0.000000 15 C 1.504687 2.906074 3.871046 2.485844 0.000000 16 C 3.155112 3.099330 1.395218 3.813283 4.486769 17 C 3.569996 3.636171 1.396278 3.628068 4.915695 18 C 3.672567 4.451460 5.906590 4.275079 2.218796 19 C 4.435261 4.401009 2.450344 4.832222 5.824584 20 C 4.743862 4.801078 2.441135 4.681190 6.168531 21 C 4.896287 2.530836 3.611152 6.111781 5.431174 22 C 3.910580 4.572021 6.187114 4.756351 2.436124 23 C 5.069260 5.083640 2.796065 5.173881 6.525940 24 C 4.939213 5.582746 7.047471 5.325502 3.582972 25 C 5.633464 3.474496 4.213105 6.560339 6.142687 26 C 6.169555 6.682923 8.328342 6.619088 4.728680 27 C 5.220417 5.885678 7.082998 5.346134 4.121844 28 C 7.361292 7.823795 9.437118 7.689130 5.976102 29 C 6.582882 7.152205 8.353545 6.619894 5.506950 30 C 7.543664 8.034016 9.453321 7.694051 6.306194 31 C 8.917880 9.359997 10.754358 8.998278 7.716327 32 H 1.094329 2.811657 2.632908 2.149774 2.107375 33 H 2.798452 1.093060 3.463745 4.149213 2.579189 34 H 2.762460 1.089907 2.830567 4.230515 3.124204 35 H 2.165294 4.185491 3.538714 1.091020 2.743243 36 H 2.170550 4.234704 2.691528 1.092970 3.440771 37 H 2.162893 4.699114 4.007594 1.093014 2.718858 38 H 3.220076 2.409736 2.726132 3.781836 3.746794 39 H 3.761520 3.869937 2.130355 3.645264 4.943374 40 H 5.145032 5.085750 3.426373 5.606921 6.464779 41 H 5.628533 5.708733 3.426418 5.390078 7.026654 42 H 5.086588 2.870117 3.921679 6.388014 5.615283 43 H 4.944331 5.449568 7.188650 5.796205 3.495836 44 H 6.480342 4.457442 5.009721 7.274890 6.979074 45 H 6.357092 6.822468 8.582822 6.943307 4.859624 46 H 4.567528 5.327402 6.254666 4.562058 3.714897 47 H 8.300868 8.705763 10.412964 8.673725 6.872555 48 H 7.046108 7.612026 8.615558 6.934860 6.137920 16 17 18 19 20 16 C 0.000000 17 C 2.371169 0.000000 18 C 6.641061 6.815258 0.000000 19 C 1.384576 2.782692 7.999390 0.000000 20 C 2.758194 1.391171 8.149835 2.424681 0.000000 21 C 3.747089 4.289274 6.827761 4.504625 4.971559 22 C 6.654377 7.289110 1.372982 8.007265 8.555666 23 C 2.367552 2.385243 8.645736 1.386555 1.385657 24 C 7.919288 7.799644 1.469839 9.268904 9.167274 25 C 4.876830 4.315516 7.255061 5.542677 5.041615 26 C 9.118801 9.145924 2.509944 10.484945 10.512326 27 C 8.138053 7.599969 2.481496 9.434853 8.966808 28 C 10.318944 10.144809 3.778732 11.676721 11.523279 29 C 9.459674 8.769703 3.760934 10.739572 10.126157 30 C 10.477202 9.981488 4.271105 11.797818 11.353371 31 C 11.824246 11.201092 5.699326 13.130212 12.562941 32 H 2.736295 3.855565 4.305527 3.967072 4.822281 33 H 4.136179 4.487878 3.630619 5.466855 5.743495 34 H 2.892426 4.124628 4.788256 4.168675 5.118574 35 H 4.548671 3.839940 4.088584 5.566633 4.988784 36 H 3.346730 3.001090 5.341750 4.127933 3.840981 37 H 4.526385 4.629530 4.293961 5.487472 5.572571 38 H 4.014521 2.892872 4.931980 5.068118 4.212471 39 H 3.351906 1.084158 6.607249 3.866789 2.148110 40 H 2.152440 3.866086 8.651198 1.083448 3.410844 41 H 3.842237 2.165480 8.918298 3.400445 1.084128 42 H 3.679659 4.785282 7.100105 4.365930 5.347652 43 H 7.572725 8.328427 2.219759 8.914895 9.581668 44 H 5.762194 4.862660 7.959798 6.322883 5.493472 45 H 9.229596 9.526492 2.744364 10.600570 10.869099 46 H 7.389855 6.655775 2.669158 8.638931 8.007491 47 H 11.242493 11.167750 4.654182 12.610198 12.546030 48 H 9.810208 8.864202 4.628514 11.033835 10.185317 21 22 23 24 25 21 C 0.000000 22 C 6.865363 0.000000 23 C 5.043249 8.844769 0.000000 24 C 7.833384 2.537088 9.802683 0.000000 25 C 2.088813 7.654858 5.590575 7.963021 0.000000 26 C 8.835368 3.023091 11.094957 1.403046 9.035945 27 C 8.055774 3.775901 9.776223 1.402397 7.840015 28 C 9.888471 4.406490 12.202728 2.424558 9.877501 29 C 9.195810 4.957109 11.011703 2.425380 8.791602 30 C 10.056683 5.215271 12.170167 2.801458 9.770136 31 C 11.290015 6.619839 13.442114 4.229697 10.855720 32 H 4.931397 4.209781 4.840581 5.685896 6.022383 33 H 3.200668 3.814574 6.126193 4.666800 3.870368 34 H 2.644073 4.596005 5.108727 6.059766 4.133736 35 H 6.396590 4.865617 5.723607 4.889205 6.516689 36 H 6.130936 5.780081 4.311022 6.389794 6.559918 37 H 6.992516 4.638187 5.927606 5.348288 7.579419 38 H 3.676420 5.658094 5.114944 5.632830 3.138503 39 H 4.676678 7.271935 3.372214 7.422603 4.260126 40 H 5.015936 8.508731 2.162126 9.984228 6.291553 41 H 5.756929 9.428129 2.144614 9.839259 5.507296 42 H 1.081187 6.931726 5.142616 8.220068 3.148621 43 H 7.601929 1.080533 9.815979 2.946986 8.461538 44 H 3.134552 8.474459 6.176398 8.527836 1.081441 45 H 8.944016 2.724916 11.330021 2.165125 9.369564 46 H 7.493734 4.042029 8.881511 2.146342 7.178618 47 H 10.715699 5.065481 13.187318 3.407642 10.763024 48 H 9.558624 5.899579 11.173702 3.408716 8.936988 26 27 28 29 30 26 C 0.000000 27 C 2.413919 0.000000 28 C 1.384348 2.787940 0.000000 29 C 2.789081 1.385286 2.426789 0.000000 30 C 2.411044 2.410189 1.402416 1.401145 0.000000 31 C 3.716316 3.716464 2.451592 2.451392 1.428240 32 H 6.806975 6.138238 8.074383 7.517202 8.389726 33 H 5.705420 5.032671 6.821479 6.267717 7.069102 34 H 7.055175 6.561036 8.285835 7.868186 8.650435 35 H 6.244355 4.652560 7.180168 5.841879 7.012175 36 H 7.699259 6.337015 8.754253 7.578138 8.705792 37 H 6.536936 5.500692 7.625143 6.753852 7.723940 38 H 6.928047 5.336686 7.793971 6.413856 7.573808 39 H 8.798348 7.044788 9.689528 8.122316 9.392985 40 H 11.141874 10.257486 12.382271 11.589564 12.592532 41 H 11.210698 9.507011 12.148527 10.588708 11.869923 42 H 9.155218 8.598980 10.287840 9.794511 10.584104 43 H 2.914119 4.322656 4.250492 5.322027 5.296232 44 H 9.598614 8.258182 10.329111 9.090867 10.099474 45 H 1.084867 3.404072 2.129570 3.873862 3.387339 46 H 3.392454 1.083955 3.871823 2.146541 3.396332 47 H 2.146250 3.872626 1.084692 3.409352 2.159056 48 H 3.873905 2.147866 3.409577 1.084832 2.157856 31 32 33 34 35 31 C 0.000000 32 H 9.789586 0.000000 33 H 8.389952 3.255182 0.000000 34 H 10.015200 2.599770 1.779345 0.000000 35 H 8.252399 3.058916 4.262294 4.742166 0.000000 36 H 9.983285 2.497674 4.714568 4.522167 1.776210 37 H 9.029897 2.473920 4.856002 4.870617 1.774284 38 H 8.745486 4.031149 2.596051 3.460851 3.486938 39 H 10.544036 4.315690 4.525210 4.583890 3.537450 40 H 13.951536 4.492108 6.144999 4.649149 6.436841 41 H 13.016556 5.802197 6.596655 6.118846 5.550602 42 H 11.863150 4.892294 3.583395 2.543060 6.829586 43 H 6.630109 5.141702 4.654461 5.376718 5.921855 44 H 11.089646 6.953748 4.764780 5.185916 7.111697 45 H 4.579210 6.840859 5.857335 7.034112 6.727918 46 H 4.594990 5.570444 4.600965 6.093455 3.762343 47 H 2.674572 8.952509 7.682375 9.103220 8.210338 48 H 2.674545 8.045792 6.793801 8.419914 6.041051 36 37 38 39 40 36 H 0.000000 37 H 1.772495 0.000000 38 H 3.982017 4.817362 0.000000 39 H 3.160644 4.702899 2.406900 0.000000 40 H 4.930951 6.131776 6.046806 4.950147 0.000000 41 H 4.512688 6.280408 4.761667 2.499017 4.299144 42 H 6.395400 7.166038 4.506935 5.347693 4.657215 43 H 6.815113 5.598080 6.652870 8.332601 9.348298 44 H 7.242994 8.325536 3.661802 4.641251 7.106651 45 H 8.026996 6.782355 7.420785 9.291002 11.168905 46 H 5.483953 4.849138 4.480006 6.045669 9.513032 47 H 9.749869 8.556979 8.804570 10.739121 13.277922 48 H 7.809215 7.141328 6.536868 8.111974 11.941016 41 42 43 44 45 41 H 0.000000 42 H 6.222692 0.000000 43 H 10.473292 7.595440 0.000000 44 H 5.768441 4.165893 9.283553 0.000000 45 H 11.640235 9.142095 2.245902 10.013540 0.000000 46 H 8.499674 8.096696 4.796180 7.573405 4.296943 47 H 13.193689 11.068363 4.697154 11.220197 2.451727 48 H 10.542892 10.243274 6.345032 9.122730 4.958662 46 47 48 46 H 0.000000 47 H 4.956515 0.000000 48 H 2.479325 4.305169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2761571 0.0622642 0.0596071 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.1124737632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000126 -0.000600 0.000123 Rot= 1.000000 -0.000095 -0.000034 0.000085 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3151 2913. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1626 990. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107003 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000049863 -0.000095100 -0.000053384 2 9 0.000021051 0.000018528 -0.000013466 3 9 -0.000043157 0.000003020 -0.000014907 4 8 -0.000020460 -0.000012231 -0.000035987 5 7 -0.000040288 -0.000104961 0.000168227 6 7 0.000077184 -0.000109987 -0.000059329 7 7 -0.000220657 0.000118213 0.000100456 8 7 0.000094470 -0.000080474 -0.000155361 9 7 -0.000024381 -0.000015105 0.000042260 10 6 -0.000015562 -0.000064360 0.000025868 11 6 0.000001409 0.000054428 -0.000014437 12 6 -0.000028668 -0.000045961 -0.000013018 13 6 0.000018685 0.000011549 0.000012573 14 6 -0.000016148 0.000022674 0.000011676 15 6 -0.000038542 0.000116470 0.000051443 16 6 0.000049799 -0.000002565 0.000029428 17 6 0.000019295 0.000024386 0.000024704 18 6 0.000016188 -0.000002477 0.000013942 19 6 -0.000055830 0.000005294 -0.000044768 20 6 -0.000017350 -0.000003792 -0.000017579 21 6 0.000081733 -0.000168914 0.000105072 22 6 0.000011320 0.000062082 0.000005792 23 6 0.000068519 -0.000006051 0.000041549 24 6 0.000002228 -0.000045082 0.000009202 25 6 0.000057879 0.000287098 -0.000215606 26 6 -0.000078518 -0.000005020 0.000004671 27 6 -0.000019582 0.000011405 0.000094398 28 6 -0.000008400 0.000004430 -0.000040835 29 6 -0.000002362 0.000007215 -0.000025114 30 6 0.000008493 -0.000017393 0.000064558 31 6 0.000046121 0.000036341 -0.000089929 32 1 0.000021779 -0.000048401 -0.000005772 33 1 -0.000003302 0.000005009 0.000008082 34 1 -0.000009214 -0.000010894 0.000026987 35 1 -0.000008555 -0.000005059 0.000001344 36 1 -0.000009339 -0.000008961 -0.000012274 37 1 0.000007545 -0.000003119 -0.000011530 38 1 0.000029709 0.000034562 -0.000033227 39 1 -0.000003266 0.000006558 -0.000009345 40 1 0.000013426 -0.000000701 0.000005654 41 1 0.000008203 0.000006095 0.000000428 42 1 0.000008407 -0.000015948 0.000021442 43 1 0.000055200 0.000010703 0.000041543 44 1 -0.000011252 0.000026990 -0.000015915 45 1 -0.000012729 0.000002838 0.000018532 46 1 -0.000067434 -0.000003968 -0.000057802 47 1 -0.000004852 -0.000004720 0.000015142 48 1 -0.000008659 0.000005355 -0.000005385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287098 RMS 0.000058183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268176 RMS 0.000046205 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 DE= 7.70D-07 DEPred=-4.04D-07 R=-1.90D+00 Trust test=-1.90D+00 RLast= 3.84D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 1 1 1 0 -1 -1 0 0 -1 -1 1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00016 0.00222 0.00342 0.00476 Eigenvalues --- 0.00575 0.00983 0.01141 0.01467 0.01485 Eigenvalues --- 0.01757 0.01807 0.01899 0.02023 0.02069 Eigenvalues --- 0.02102 0.02137 0.02156 0.02163 0.02183 Eigenvalues --- 0.02186 0.02203 0.02209 0.02218 0.02235 Eigenvalues --- 0.02240 0.02269 0.02275 0.02284 0.02416 Eigenvalues --- 0.02513 0.02703 0.02809 0.03154 0.03647 Eigenvalues --- 0.04542 0.04906 0.04968 0.05302 0.05609 Eigenvalues --- 0.05685 0.05848 0.06083 0.06237 0.06763 Eigenvalues --- 0.06958 0.08180 0.08934 0.09170 0.11616 Eigenvalues --- 0.13086 0.14643 0.15452 0.15695 0.15903 Eigenvalues --- 0.15991 0.15994 0.16004 0.16010 0.16012 Eigenvalues --- 0.16024 0.16074 0.16249 0.16552 0.16998 Eigenvalues --- 0.18269 0.18749 0.18855 0.20998 0.21865 Eigenvalues --- 0.22200 0.22517 0.23241 0.23540 0.23760 Eigenvalues --- 0.24191 0.24320 0.24742 0.24906 0.24985 Eigenvalues --- 0.25184 0.25713 0.26039 0.26368 0.27245 Eigenvalues --- 0.27707 0.28686 0.29011 0.29548 0.30395 Eigenvalues --- 0.31849 0.33743 0.34055 0.34259 0.34469 Eigenvalues --- 0.34505 0.34535 0.34778 0.34930 0.35045 Eigenvalues --- 0.35403 0.35420 0.35486 0.35523 0.35543 Eigenvalues --- 0.35613 0.35675 0.35877 0.36322 0.36461 Eigenvalues --- 0.37963 0.40727 0.41372 0.42350 0.42592 Eigenvalues --- 0.42987 0.43906 0.44826 0.45040 0.46116 Eigenvalues --- 0.46557 0.46861 0.47119 0.47408 0.47712 Eigenvalues --- 0.47932 0.48672 0.49358 0.50402 0.52229 Eigenvalues --- 0.52874 0.54404 0.56438 0.57355 0.61375 Eigenvalues --- 0.64170 0.67567 1.26791 Eigenvalue 1 is 3.23D-06 Eigenvector: D15 D14 D13 D19 D8 1 -0.32692 -0.32381 -0.29452 0.24804 -0.24565 D18 D64 D66 D68 D63 1 0.23632 -0.18673 -0.18316 -0.17923 -0.17110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.22468624D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30041 0.71804 0.24959 -0.26803 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00684809 RMS(Int)= 0.00001270 Iteration 2 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30129 0.00003 0.00002 -0.00011 -0.00008 3.30121 R2 3.23222 0.00001 0.00016 -0.00009 0.00007 3.23229 R3 2.55176 -0.00001 -0.00001 -0.00008 -0.00009 2.55167 R4 2.53081 0.00004 0.00006 0.00013 0.00019 2.53100 R5 2.65390 0.00007 0.00008 0.00013 0.00020 2.65410 R6 1.84542 0.00003 0.00002 0.00002 0.00004 1.84546 R7 2.55011 0.00018 0.00012 0.00009 0.00021 2.55032 R8 2.73646 0.00008 0.00011 0.00007 0.00017 2.73664 R9 2.53394 -0.00013 -0.00011 -0.00011 -0.00021 2.53372 R10 2.45370 -0.00004 -0.00004 0.00007 0.00004 2.45374 R11 2.60142 -0.00005 -0.00016 0.00005 -0.00011 2.60132 R12 2.49969 -0.00002 -0.00002 -0.00002 -0.00004 2.49965 R13 2.50106 0.00020 0.00011 0.00014 0.00026 2.50131 R14 2.55601 -0.00002 -0.00003 0.00003 0.00000 2.55602 R15 2.19717 -0.00004 -0.00004 0.00001 -0.00002 2.19714 R16 2.94786 0.00003 -0.00003 -0.00003 -0.00006 2.94779 R17 2.92115 0.00001 -0.00002 0.00001 -0.00001 2.92114 R18 2.89795 -0.00009 -0.00019 0.00001 -0.00018 2.89777 R19 2.89044 -0.00000 0.00001 0.00003 0.00004 2.89048 R20 2.84345 0.00001 -0.00001 0.00003 0.00002 2.84347 R21 2.06798 0.00000 0.00003 -0.00004 -0.00001 2.06797 R22 2.06558 -0.00000 0.00000 -0.00001 -0.00001 2.06558 R23 2.05963 0.00003 0.00006 0.00001 0.00006 2.05969 R24 2.63658 -0.00004 -0.00006 0.00002 -0.00004 2.63654 R25 2.63858 -0.00002 -0.00004 0.00001 -0.00003 2.63855 R26 2.06173 -0.00001 -0.00002 0.00001 -0.00002 2.06171 R27 2.06541 0.00001 0.00004 0.00001 0.00005 2.06546 R28 2.06550 0.00000 0.00002 -0.00000 0.00002 2.06552 R29 2.61647 0.00003 0.00006 0.00003 0.00010 2.61657 R30 2.62893 0.00000 0.00000 0.00002 0.00003 2.62896 R31 2.04876 0.00001 0.00001 -0.00001 0.00000 2.04876 R32 2.59456 -0.00003 -0.00004 0.00000 -0.00004 2.59452 R33 2.77759 -0.00017 -0.00028 -0.00003 -0.00031 2.77728 R34 2.62021 -0.00001 -0.00005 -0.00003 -0.00008 2.62013 R35 2.04742 -0.00000 -0.00001 0.00000 -0.00001 2.04741 R36 2.61851 0.00001 0.00000 -0.00000 -0.00000 2.61851 R37 2.04871 -0.00000 -0.00001 0.00000 -0.00001 2.04869 R38 2.04315 0.00002 0.00003 0.00000 0.00003 2.04318 R39 2.04191 0.00007 0.00013 0.00002 0.00016 2.04207 R40 2.65137 -0.00008 -0.00020 0.00002 -0.00017 2.65120 R41 2.65015 -0.00004 -0.00006 0.00003 -0.00003 2.65012 R42 2.04363 0.00003 0.00004 0.00002 0.00006 2.04368 R43 2.61604 0.00001 0.00007 -0.00001 0.00006 2.61610 R44 2.05010 0.00002 0.00005 -0.00001 0.00004 2.05014 R45 2.61781 0.00001 0.00003 -0.00000 0.00002 2.61784 R46 2.04838 0.00009 0.00021 -0.00001 0.00019 2.04857 R47 2.65018 0.00001 -0.00005 0.00003 -0.00002 2.65017 R48 2.04977 0.00000 0.00001 -0.00000 0.00001 2.04979 R49 2.64778 0.00003 0.00007 0.00002 0.00010 2.64788 R50 2.05004 0.00001 0.00001 -0.00000 0.00001 2.05005 R51 2.69898 0.00004 0.00012 -0.00003 0.00009 2.69908 A1 1.56365 0.00003 0.00007 0.00007 0.00015 1.56379 A2 1.86881 0.00009 0.00029 0.00010 0.00038 1.86919 A3 2.09767 0.00010 0.00006 -0.00000 0.00006 2.09773 A4 1.91119 -0.00011 -0.00016 -0.00001 -0.00017 1.91102 A5 2.27363 0.00001 0.00010 0.00000 0.00010 2.27373 A6 1.95563 -0.00001 0.00000 -0.00005 -0.00005 1.95558 A7 1.79300 0.00024 0.00037 0.00014 0.00050 1.79351 A8 1.79099 0.00020 0.00032 0.00015 0.00047 1.79146 A9 1.87370 -0.00004 0.00000 0.00002 0.00002 1.87372 A10 1.90468 0.00004 0.00011 0.00012 0.00023 1.90492 A11 1.93183 0.00000 -0.00012 -0.00005 -0.00017 1.93166 A12 1.91942 0.00003 0.00015 -0.00001 0.00014 1.91956 A13 1.90844 0.00003 0.00013 0.00010 0.00023 1.90866 A14 1.92511 -0.00007 -0.00025 -0.00017 -0.00042 1.92468 A15 1.94197 -0.00004 -0.00019 0.00006 -0.00013 1.94184 A16 1.96988 0.00000 -0.00014 0.00011 -0.00003 1.96985 A17 1.85478 0.00004 0.00039 0.00004 0.00043 1.85521 A18 1.92021 0.00003 0.00010 0.00009 0.00019 1.92039 A19 1.90069 -0.00002 -0.00020 -0.00019 -0.00039 1.90029 A20 1.87276 -0.00001 0.00005 -0.00013 -0.00007 1.87269 A21 1.94430 0.00003 0.00001 0.00004 0.00005 1.94435 A22 1.89328 -0.00001 -0.00004 -0.00006 -0.00010 1.89318 A23 1.87754 -0.00002 0.00002 -0.00005 -0.00003 1.87751 A24 1.89607 0.00000 0.00009 0.00017 0.00026 1.89633 A25 1.94590 -0.00001 -0.00004 -0.00004 -0.00008 1.94582 A26 1.90582 0.00000 -0.00003 -0.00007 -0.00010 1.90572 A27 2.14691 -0.00004 -0.00007 -0.00007 -0.00014 2.14677 A28 2.10647 0.00001 0.00000 0.00006 0.00006 2.10653 A29 2.02979 0.00003 0.00007 0.00002 0.00009 2.02988 A30 1.92533 0.00000 -0.00005 0.00014 0.00009 1.92542 A31 1.93058 0.00001 0.00004 -0.00000 0.00004 1.93063 A32 1.91996 0.00001 0.00006 -0.00001 0.00005 1.92001 A33 1.89956 -0.00001 -0.00001 -0.00005 -0.00006 1.89950 A34 1.89647 -0.00001 -0.00003 -0.00003 -0.00007 1.89641 A35 1.89119 -0.00001 -0.00002 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2.09519 A54 1.92698 -0.00006 -0.00009 -0.00009 -0.00018 1.92680 A55 2.14378 0.00001 0.00008 0.00005 0.00012 2.14390 A56 2.21240 0.00004 0.00001 0.00004 0.00005 2.21245 A57 1.92257 -0.00008 -0.00021 -0.00004 -0.00025 1.92231 A58 2.10591 0.00006 0.00033 -0.00003 0.00030 2.10621 A59 2.25470 0.00002 -0.00011 0.00007 -0.00005 2.25466 A60 2.06895 0.00000 0.00001 -0.00002 -0.00001 2.06894 A61 2.08486 -0.00001 -0.00004 -0.00006 -0.00010 2.08476 A62 2.12938 0.00001 0.00003 0.00008 0.00011 2.12948 A63 2.12508 -0.00000 0.00011 -0.00010 0.00001 2.12509 A64 2.08584 -0.00007 -0.00033 0.00011 -0.00022 2.08562 A65 2.07227 0.00007 0.00023 -0.00001 0.00021 2.07248 A66 2.00258 -0.00027 -0.00043 -0.00019 -0.00062 2.00195 A67 2.12259 0.00014 0.00027 0.00010 0.00036 2.12295 A68 2.15801 0.00012 0.00017 0.00010 0.00026 2.15827 A69 2.10969 -0.00003 -0.00013 -0.00000 -0.00013 2.10956 A70 2.10206 0.00001 -0.00006 0.00005 -0.00001 2.10206 A71 2.07143 0.00003 0.00018 -0.00005 0.00013 2.07156 A72 2.11052 -0.00002 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-2.81068 D6 -0.73243 0.00004 0.00114 0.00062 0.00176 -0.73067 D7 1.38932 -0.00002 0.00082 0.00045 0.00127 1.39060 D8 3.10546 0.00001 -0.00004 -0.00004 -0.00009 3.10538 D9 -0.00012 0.00001 0.00012 0.00007 0.00019 0.00007 D10 -0.98356 -0.00001 -0.00063 -0.00046 -0.00109 -0.98465 D11 1.10259 0.00001 -0.00055 -0.00026 -0.00081 1.10178 D12 -3.12111 -0.00001 -0.00060 -0.00040 -0.00100 -3.12211 D13 2.11355 -0.00001 -0.00085 -0.00060 -0.00145 2.11210 D14 -2.08349 0.00001 -0.00076 -0.00040 -0.00117 -2.08465 D15 -0.02400 -0.00001 -0.00081 -0.00054 -0.00135 -0.02536 D16 -0.00532 0.00001 0.00009 -0.00004 0.00005 -0.00527 D17 -3.13958 0.00000 0.00006 0.00010 0.00017 -3.13941 D18 -3.10612 0.00001 0.00028 0.00009 0.00037 -3.10575 D19 0.04281 -0.00000 0.00026 0.00023 0.00049 0.04330 D20 -0.00653 -0.00007 -0.00114 -0.00018 -0.00132 -0.00785 D21 -3.12295 -0.00005 -0.00075 0.00006 -0.00069 -3.12364 D22 0.00423 0.00003 0.00053 0.00016 0.00070 0.00493 D23 -3.13938 0.00005 0.00182 0.00010 0.00192 -3.13746 D24 0.00558 -0.00003 -0.00031 -0.00008 -0.00038 0.00520 D25 -3.14135 0.00001 0.00005 0.00002 0.00007 -3.14128 D26 0.00809 -0.00003 -0.00026 -0.00000 -0.00026 0.00783 D27 -3.14120 -0.00002 -0.00023 -0.00015 -0.00038 -3.14158 D28 -0.00866 0.00004 0.00036 0.00005 0.00041 -0.00824 D29 3.13840 -0.00000 -0.00001 -0.00005 -0.00006 3.13834 D30 -0.92430 0.00001 0.00018 -0.00015 0.00003 -0.92427 D31 1.24430 0.00001 0.00006 0.00009 0.00015 1.24445 D32 -2.99087 0.00002 0.00029 0.00002 0.00032 -2.99056 D33 -2.99452 -0.00004 -0.00003 -0.00030 -0.00033 -2.99485 D34 -0.82592 -0.00003 -0.00016 -0.00005 -0.00021 -0.82613 D35 1.22209 -0.00002 0.00008 -0.00012 -0.00005 1.22204 D36 1.17236 0.00000 0.00011 -0.00014 -0.00004 1.17233 D37 -2.94223 0.00001 -0.00001 0.00010 0.00009 -2.94214 D38 -0.89421 0.00002 0.00022 0.00003 0.00025 -0.89396 D39 1.16695 0.00001 -0.00048 0.00015 -0.00032 1.16663 D40 -0.91754 -0.00001 -0.00048 0.00009 -0.00039 -0.91793 D41 -3.01853 -0.00000 -0.00047 0.00009 -0.00038 -3.01892 D42 -3.06516 0.00001 -0.00032 0.00024 -0.00009 -3.06525 D43 1.13353 -0.00001 -0.00033 0.00018 -0.00015 1.13338 D44 -0.96747 -0.00000 -0.00032 0.00018 -0.00015 -0.96761 D45 -0.95887 0.00002 -0.00024 0.00024 0.00001 -0.95886 D46 -3.04337 0.00001 -0.00024 0.00019 -0.00006 -3.04342 D47 1.13882 0.00001 -0.00023 0.00018 -0.00005 1.13877 D48 -3.09547 -0.00000 -0.00022 0.00020 -0.00002 -3.09549 D49 0.05068 -0.00001 -0.00050 -0.00014 -0.00063 0.05004 D50 1.12706 0.00002 -0.00023 0.00015 -0.00008 1.12699 D51 -2.00997 0.00001 -0.00050 -0.00019 -0.00069 -2.01066 D52 -0.98579 0.00000 -0.00033 0.00021 -0.00012 -0.98591 D53 2.16036 -0.00001 -0.00061 -0.00013 -0.00074 2.15962 D54 1.12807 -0.00001 -0.00087 -0.00008 -0.00095 1.12712 D55 -0.97452 -0.00001 -0.00086 -0.00011 -0.00097 -0.97549 D56 -3.06321 -0.00001 -0.00090 -0.00004 -0.00094 -3.06415 D57 -1.06835 -0.00000 -0.00062 -0.00033 -0.00095 -1.06930 D58 3.11225 -0.00000 -0.00061 -0.00036 -0.00097 3.11128 D59 1.02357 -0.00001 -0.00066 -0.00029 -0.00094 1.02262 D60 -3.11637 0.00001 -0.00063 -0.00011 -0.00074 -3.11711 D61 1.06423 0.00001 -0.00061 -0.00014 -0.00076 1.06347 D62 -1.02446 0.00001 -0.00066 -0.00008 -0.00073 -1.02519 D63 1.91615 0.00004 0.00304 0.00055 0.00359 1.91974 D64 -1.25230 0.00001 0.00262 0.00029 0.00291 -1.24939 D65 -2.18654 0.00001 0.00277 0.00077 0.00354 -2.18301 D66 0.92819 -0.00001 0.00234 0.00052 0.00286 0.93105 D67 -0.12123 -0.00000 0.00261 0.00052 0.00313 -0.11811 D68 2.99350 -0.00003 0.00219 0.00026 0.00245 2.99595 D69 -0.00164 0.00000 -0.00009 -0.00006 -0.00016 -0.00179 D70 3.14112 -0.00001 -0.00021 -0.00022 -0.00042 3.14069 D71 3.13558 0.00001 0.00017 0.00026 0.00044 3.13601 D72 -0.00485 0.00000 0.00006 0.00011 0.00017 -0.00468 D73 3.14142 0.00000 0.00014 0.00019 0.00033 -3.14144 D74 0.00808 0.00000 0.00018 0.00020 0.00038 0.00846 D75 0.00409 -0.00001 -0.00012 -0.00013 -0.00025 0.00385 D76 -3.12924 -0.00000 -0.00008 -0.00012 -0.00020 -3.12944 D77 -3.13835 -0.00001 -0.00010 -0.00017 -0.00027 -3.13862 D78 0.00321 -0.00001 -0.00008 -0.00014 -0.00021 0.00300 D79 0.00210 0.00000 0.00002 -0.00002 -0.00000 0.00210 D80 -3.13953 0.00000 0.00004 0.00001 0.00005 -3.13947 D81 -0.00072 0.00000 0.00010 0.00006 0.00016 -0.00056 D82 -3.14087 0.00000 -0.00001 0.00004 0.00003 -3.14084 D83 3.13245 0.00000 0.00006 0.00005 0.00011 3.13256 D84 -0.00770 -0.00000 -0.00004 0.00003 -0.00002 -0.00772 D85 0.00005 0.00002 0.00032 -0.00007 0.00025 0.00030 D86 3.13818 0.00000 0.00101 -0.00007 0.00093 3.13911 D87 -3.13935 0.00001 -0.00108 -0.00000 -0.00108 -3.14043 D88 -0.00122 -0.00001 -0.00039 -0.00001 -0.00040 -0.00162 D89 -3.12067 -0.00002 0.00643 -0.00025 0.00617 -3.11450 D90 0.02033 -0.00000 0.00717 -0.00022 0.00695 0.02728 D91 0.01864 -0.00000 0.00788 -0.00032 0.00756 0.02620 D92 -3.12354 0.00002 0.00862 -0.00029 0.00833 -3.11521 D93 -3.14158 0.00000 0.00007 0.00003 0.00011 -3.14148 D94 0.00163 -0.00000 -0.00004 -0.00005 -0.00009 0.00154 D95 0.00005 0.00000 0.00005 -0.00000 0.00005 0.00009 D96 -3.13992 -0.00000 -0.00006 -0.00009 -0.00015 -3.14007 D97 3.14094 -0.00001 -0.00013 -0.00005 -0.00018 3.14076 D98 -0.00229 0.00000 -0.00001 0.00003 0.00002 -0.00227 D99 -0.00207 -0.00000 -0.00003 -0.00003 -0.00006 -0.00213 D100 3.13788 0.00000 0.00009 0.00006 0.00014 3.13803 D101 3.14153 0.00001 0.00082 -0.00003 0.00079 -3.14087 D102 0.00140 0.00000 0.00126 -0.00008 0.00118 0.00258 D103 0.00052 -0.00001 0.00008 -0.00006 0.00002 0.00054 D104 -3.13961 -0.00001 0.00052 -0.00011 0.00041 -3.13920 D105 -3.14127 -0.00001 -0.00079 0.00005 -0.00073 3.14119 D106 0.00140 -0.00001 -0.00078 0.00003 -0.00074 0.00066 D107 -0.00025 0.00001 -0.00006 0.00008 0.00002 -0.00023 D108 -3.14077 0.00001 -0.00005 0.00006 0.00001 -3.14076 D109 -0.00047 0.00000 -0.00002 -0.00001 -0.00003 -0.00050 D110 -3.14124 0.00000 0.00012 -0.00001 0.00011 -3.14113 D111 3.13968 0.00001 -0.00046 0.00005 -0.00041 3.13927 D112 -0.00108 0.00000 -0.00031 0.00004 -0.00027 -0.00135 D113 -0.00007 -0.00000 -0.00000 -0.00004 -0.00005 -0.00012 D114 -3.14145 -0.00000 0.00017 -0.00003 0.00013 -3.14131 D115 3.14043 0.00000 -0.00001 -0.00002 -0.00004 3.14039 D116 -0.00095 0.00000 0.00016 -0.00001 0.00014 -0.00080 D117 0.00014 0.00000 -0.00005 0.00005 0.00000 0.00015 D118 -3.14125 -0.00000 -0.00003 0.00002 -0.00001 -3.14126 D119 3.14091 0.00001 -0.00019 0.00005 -0.00014 3.14077 D120 -0.00048 0.00000 -0.00017 0.00002 -0.00015 -0.00063 D121 0.00013 -0.00000 0.00006 -0.00002 0.00004 0.00016 D122 3.14152 -0.00000 0.00004 0.00001 0.00005 3.14157 D123 3.14150 -0.00000 -0.00011 -0.00003 -0.00014 3.14136 D124 -0.00029 -0.00000 -0.00013 0.00000 -0.00013 -0.00042 Item Value Threshold Converged? Maximum Force 0.000268 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.041871 0.000006 NO RMS Displacement 0.006851 0.000004 NO Predicted change in Energy=-9.689882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751065 -1.703092 2.561254 2 9 0 -3.564276 -1.134493 1.728872 3 9 0 -6.999131 -1.093022 -1.442777 4 8 0 -0.864757 0.295206 -1.250610 5 7 0 -2.135105 2.032337 0.740735 6 7 0 1.550773 -1.019643 0.227386 7 7 0 -1.833101 2.739539 -0.368317 8 7 0 -3.514272 3.730706 0.756792 9 7 0 8.658790 0.914837 -1.676856 10 6 0 -1.554880 -0.207370 -0.135380 11 6 0 -0.884327 -1.560358 0.255885 12 6 0 -1.433773 0.799154 1.031559 13 6 0 -3.029999 -0.450958 -0.476120 14 6 0 -0.802466 -2.506063 -0.943508 15 6 0 0.479673 -1.382061 0.865663 16 6 0 -3.962393 -0.898331 0.460406 17 6 0 -3.507993 -0.233479 -1.769863 18 6 0 2.651008 -0.966147 1.052938 19 6 0 -5.297160 -1.121598 0.167590 20 6 0 -4.839205 -0.443695 -2.114945 21 6 0 -3.138927 2.633682 1.395286 22 6 0 2.402547 -1.306025 2.359758 23 6 0 -5.712656 -0.884743 -1.133823 24 6 0 3.947748 -0.566629 0.488323 25 6 0 -2.690058 3.745783 -0.315556 26 6 0 5.111868 -0.523760 1.270158 27 6 0 4.032472 -0.217170 -0.867176 28 6 0 6.323801 -0.143806 0.719380 29 6 0 5.239521 0.164314 -1.429810 30 6 0 6.394586 0.203250 -0.637561 31 6 0 7.642750 0.595521 -1.210466 32 1 0 -1.525600 -2.011416 1.019336 33 1 0 -0.376571 1.030081 1.185730 34 1 0 -1.850010 0.393421 1.953567 35 1 0 -0.147489 -2.089660 -1.710268 36 1 0 -1.793614 -2.666667 -1.375332 37 1 0 -0.402670 -3.473855 -0.630073 38 1 0 -1.066522 1.249034 -1.307191 39 1 0 -2.801950 0.103423 -2.520463 40 1 0 -5.984173 -1.467761 0.930500 41 1 0 -5.197779 -0.271760 -3.123500 42 1 0 -3.551443 2.248476 2.317483 43 1 0 3.085298 -1.346200 3.196398 44 1 0 -2.711394 4.513235 -1.077225 45 1 0 5.078211 -0.790612 2.321177 46 1 0 3.133497 -0.249142 -1.472157 47 1 0 7.217756 -0.114601 1.333030 48 1 0 5.293928 0.432935 -2.479456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431516 0.000000 3 F 8.744712 4.675393 0.000000 4 O 4.597215 4.267172 6.292428 0.000000 5 N 5.059417 3.612168 6.180157 2.932041 0.000000 6 N 2.559995 5.332108 8.711813 3.122193 4.812880 7 N 5.915849 4.733211 6.521568 2.773247 1.349569 8 N 7.139702 4.961612 6.344343 4.780403 2.187879 9 N 9.345975 12.853096 15.787868 9.553196 11.117631 10 C 3.850506 2.893556 5.668645 1.404490 2.473969 11 C 2.830125 3.087584 6.363543 2.390194 3.834968 12 C 3.657146 2.960452 6.377764 2.405419 1.448166 13 C 5.008985 2.369527 4.135296 2.417617 2.906600 14 C 3.916833 4.080492 6.375312 2.818740 5.020923 15 C 1.746924 4.142456 7.832301 3.016509 4.302416 16 C 5.222823 1.350287 3.589121 3.734630 3.465022 17 C 6.249634 3.613328 3.610241 2.745147 3.649910 18 C 2.535329 6.254197 9.968444 4.388388 5.656435 19 C 6.530604 2.332521 2.343246 4.864651 4.502709 20 C 7.396218 4.108233 2.353448 4.133919 4.647343 21 C 5.941307 3.806750 6.069934 4.200130 1.340788 22 C 1.710455 6.002534 10.143775 5.125814 5.861414 23 C 7.490193 3.587888 1.339347 4.990796 4.982188 24 C 3.975849 7.634915 11.128359 5.189108 6.619625 25 C 7.057450 5.362931 6.576684 4.014042 2.087970 26 C 4.698336 8.709701 12.424185 6.537968 7.702762 27 C 4.972900 8.080317 11.081276 4.938866 6.759043 28 C 6.072830 9.988724 13.530575 7.466522 8.734366 29 C 6.289836 9.443040 12.303075 6.108309 7.911123 30 C 6.761353 10.323201 13.480369 7.285763 8.831811 31 C 8.185648 11.714525 14.740754 8.512900 10.073633 32 H 2.766908 2.329943 6.071654 3.303010 4.098909 33 H 3.260961 3.891252 7.434710 2.591162 2.072433 34 H 3.395621 2.307318 6.344928 3.353673 2.058710 35 H 4.382093 4.941099 6.928912 2.532457 5.191232 36 H 4.785455 3.888301 5.438595 3.106609 5.164784 37 H 3.827698 4.586174 7.059897 3.847650 5.932840 38 H 5.194568 4.597570 6.379613 0.976576 2.439146 39 H 6.458426 4.491150 4.495466 2.324225 3.847181 40 H 6.933842 2.569896 2.608258 5.837270 5.205960 41 H 8.351879 5.192124 2.596954 4.754393 5.442531 42 H 5.846870 3.433818 6.098501 4.874920 2.130461 43 H 2.445286 6.812876 11.103231 6.170335 6.685611 44 H 7.991863 6.363837 7.067421 4.607809 3.129208 45 H 4.428821 8.669582 12.653892 7.018228 7.905616 46 H 4.904932 7.476001 10.167750 4.041216 6.153064 47 H 6.771258 10.837393 14.518343 8.495302 9.614373 48 H 7.113998 9.931497 12.430710 6.281594 8.253378 6 7 8 9 10 6 N 0.000000 7 N 5.092830 0.000000 8 N 6.964249 2.252691 0.000000 9 N 7.608695 10.729472 12.729304 0.000000 10 C 3.230552 2.969164 4.488165 10.390117 0.000000 11 C 2.494574 4.447349 5.929829 10.046549 1.559905 12 C 3.586396 2.425739 3.605269 10.450298 1.545802 13 C 4.669240 3.409319 4.386445 11.829410 1.533433 14 C 3.019631 5.376745 7.010149 10.087404 2.550135 15 C 1.298461 4.884590 6.488746 8.867813 2.553701 16 C 5.519422 4.295901 4.660111 12.928639 2.574589 17 C 5.495287 3.688960 4.700934 12.221207 2.546934 18 C 1.376559 5.988265 7.756211 6.861728 4.435914 19 C 6.848954 5.214909 5.202951 14.223839 3.864229 20 C 6.830085 4.713846 5.237169 13.573260 3.842046 21 C 6.058389 2.196972 1.323638 12.311727 3.594958 22 C 2.313988 6.461400 7.933908 7.769624 4.805619 23 C 7.391110 5.363988 5.450659 14.493855 4.329299 24 C 2.453323 6.714372 8.615155 5.392277 5.549502 25 C 6.402243 1.322757 1.352585 11.775556 4.116856 26 C 3.743617 7.846421 9.631943 4.830642 6.820643 27 C 2.828578 6.587559 8.670429 4.831132 5.635079 28 C 4.877596 8.719623 10.573596 3.509251 7.925167 29 C 4.213657 7.601350 9.702023 3.509376 6.926584 30 C 5.070120 8.613947 10.610025 2.590967 7.975888 31 C 6.464391 9.751809 11.754941 1.162677 9.294990 32 H 3.327893 4.959003 6.082410 10.934084 2.142151 33 H 2.972280 2.731078 4.162034 9.478682 2.159867 34 H 4.067159 3.300863 3.916568 11.130441 2.193570 35 H 2.789899 5.288032 7.162281 9.304766 2.829141 36 H 4.057872 5.499336 6.959382 11.053091 2.764529 37 H 3.251820 6.381294 7.969389 10.122570 3.498890 38 H 3.788411 1.921127 4.050950 9.738071 1.932032 39 H 5.268601 3.538292 4.940140 11.520356 2.709317 40 H 7.580936 6.051421 5.758006 15.062916 4.726873 41 H 7.571706 5.289614 5.823280 13.982321 4.712083 42 H 6.409502 3.226045 2.152706 12.916002 4.004245 43 H 3.358041 7.320595 8.676461 7.741105 5.824854 44 H 7.104986 2.102367 2.149554 11.941068 4.950627 45 H 4.108434 8.213500 9.834652 5.631462 7.097375 46 H 2.446862 5.900658 8.062272 5.650276 4.875406 47 H 5.844334 9.641510 11.414677 3.492239 8.895165 48 H 4.842332 7.782793 9.946506 3.492662 7.267107 11 12 13 14 15 11 C 0.000000 12 C 2.543788 0.000000 13 C 2.523987 2.526621 0.000000 14 C 1.529576 3.901781 3.066564 0.000000 15 C 1.504697 2.906285 3.871063 2.486033 0.000000 16 C 3.155091 3.098643 1.395199 3.813255 4.486666 17 C 3.570419 3.635476 1.396262 3.628689 4.915966 18 C 3.672462 4.449965 5.905700 4.275935 2.218728 19 C 4.435471 4.400169 2.450334 4.832552 5.824684 20 C 4.744347 4.800221 2.441112 4.681975 6.168875 21 C 4.896063 2.530878 3.609575 6.111137 5.431479 22 C 3.910819 4.573100 6.187560 4.756444 2.436297 23 C 5.069567 5.082640 2.795960 5.174444 6.526117 24 C 4.938671 5.578641 7.045032 5.326919 3.582577 25 C 5.634033 3.474995 4.213546 6.560709 6.143065 26 C 6.169088 6.682249 8.327352 6.618851 4.728375 27 C 5.219227 5.875197 7.077152 5.349904 4.120932 28 C 7.360609 7.820907 9.434890 7.689547 5.975660 29 C 6.581608 7.141023 8.347038 6.623670 5.506053 30 C 7.542621 8.026473 9.448643 7.696202 6.305481 31 C 8.916784 9.351547 10.749045 9.000709 7.715622 32 H 1.094323 2.812096 2.633369 2.149501 2.107326 33 H 2.798714 1.093057 3.463510 4.149621 2.579540 34 H 2.762593 1.089940 2.829970 4.230532 3.124627 35 H 2.165375 4.185378 3.537984 1.091012 2.743985 36 H 2.170621 4.234918 2.691951 1.092996 3.440946 37 H 2.162958 4.699234 4.008051 1.093024 2.718705 38 H 3.220106 2.409775 2.726884 3.781897 3.746288 39 H 3.762121 3.869472 2.130419 3.646112 4.943841 40 H 5.145105 5.084806 3.426311 5.607144 6.464739 41 H 5.629085 5.707812 3.426369 5.391034 7.027066 42 H 5.086345 2.870307 3.919574 6.387220 5.615912 43 H 4.944735 5.450787 7.189277 5.796448 3.496126 44 H 6.481041 4.457991 5.010594 7.275468 6.979415 45 H 6.356870 6.826156 8.583898 6.941419 4.859515 46 H 4.565996 5.312953 6.246719 4.567818 3.713716 47 H 8.300253 8.704872 10.411659 8.673274 6.872165 48 H 7.044582 7.597585 8.607113 6.939947 6.136863 16 17 18 19 20 16 C 0.000000 17 C 2.371204 0.000000 18 C 6.640239 6.814566 0.000000 19 C 1.384628 2.782732 7.998837 0.000000 20 C 2.758248 1.391185 8.149340 2.424715 0.000000 21 C 3.745292 4.286606 6.826370 4.501926 4.968191 22 C 6.654788 7.289623 1.372963 8.007815 8.556258 23 C 2.367525 2.385211 8.645198 1.386511 1.385655 24 C 7.917141 7.797337 1.469673 9.267102 9.165296 25 C 4.877371 4.314921 7.252727 5.542725 5.040670 26 C 9.118016 9.144835 2.509726 10.484319 10.511384 27 C 8.132915 7.594322 2.481178 9.430311 8.961857 28 C 10.317081 10.142414 3.778480 11.675072 11.521113 29 C 9.453959 8.763154 3.760635 10.734379 10.120266 30 C 10.473109 9.976669 4.270790 11.794084 11.348976 31 C 11.819592 11.195501 5.699061 13.125884 12.557757 32 H 2.736662 3.856239 4.305552 3.967608 4.823012 33 H 4.135575 4.487529 3.628884 5.466126 5.742958 34 H 2.891421 4.123814 4.787350 4.167475 5.117503 35 H 4.548031 3.839524 4.090132 5.566202 4.988503 36 H 3.346723 3.002525 5.342559 4.128279 3.842429 37 H 4.527041 4.630572 4.294890 5.488663 5.574008 38 H 4.015177 2.893560 4.929226 5.068843 4.213186 39 H 3.351973 1.084159 6.606658 3.866831 2.148067 40 H 2.152402 3.866119 8.650605 1.083442 3.410924 41 H 3.842285 2.165450 8.917863 3.400496 1.084122 42 H 3.676956 4.782090 7.099527 4.361991 5.343457 43 H 7.573386 8.329069 2.219790 8.915701 9.582412 44 H 5.763190 4.862675 7.957172 6.323535 5.493232 45 H 9.230742 9.527325 2.744186 10.601689 10.869897 46 H 7.382946 6.648177 2.668894 8.632840 8.000937 47 H 11.241505 11.166189 4.653898 12.609339 12.544606 48 H 9.802782 8.855589 4.628203 11.026993 10.177511 21 22 23 24 25 21 C 0.000000 22 C 6.867273 0.000000 23 C 5.039821 8.845287 0.000000 24 C 7.828508 2.537050 9.800814 0.000000 25 C 2.089314 7.655892 5.589940 7.956354 0.000000 26 C 8.835198 3.023175 11.094132 1.402955 9.034021 27 C 8.042080 3.775627 9.771605 1.402382 7.823150 28 C 9.885066 4.406567 12.200806 2.424417 9.871659 29 C 9.180269 4.956928 11.006285 2.425322 8.771926 30 C 10.046260 5.215190 12.166155 2.801311 9.756228 31 C 11.277793 6.619827 13.437408 4.229600 10.839370 32 H 4.931643 4.210064 4.841170 5.685677 6.023557 33 H 3.200947 3.815656 6.125413 4.662144 3.870545 34 H 2.644193 4.597537 5.107418 6.056618 4.134359 35 H 6.395556 4.866403 5.723216 4.891257 6.516308 36 H 6.130245 5.780139 4.311899 6.391135 6.560964 37 H 6.992224 4.637652 5.929015 5.350599 7.579857 38 H 3.676343 5.657674 5.115625 5.627024 3.138942 39 H 4.674277 7.272543 3.372159 7.420254 4.259216 40 H 5.013311 8.509171 2.162189 9.982515 6.291652 41 H 5.753251 9.428721 2.144681 9.837320 5.505803 42 H 1.081203 6.934426 5.138037 8.216356 3.149096 43 H 7.604239 1.080616 9.816708 2.947071 8.462673 44 H 3.135094 8.475201 6.176483 8.520571 1.081470 45 H 8.950108 2.725127 11.330874 2.165057 9.374286 46 H 7.475039 4.041640 8.875409 2.146458 7.156181 47 H 10.715308 5.065561 13.186131 3.407465 10.760352 48 H 9.537817 5.899326 11.166553 3.408671 8.910749 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384378 2.787962 0.000000 29 C 2.789188 1.385299 2.426854 0.000000 30 C 2.411079 2.410199 1.402408 1.401196 0.000000 31 C 3.716403 3.716507 2.451640 2.451441 1.428290 32 H 6.806763 6.137622 8.074097 7.516580 8.389243 33 H 5.704780 5.020928 6.818393 6.255484 7.060921 34 H 7.055212 6.552328 8.283901 7.858827 8.644274 35 H 6.244664 4.657155 7.181026 5.846275 7.014762 36 H 7.699114 6.340468 8.754717 7.581715 8.707890 37 H 6.536365 5.507513 7.625986 6.760929 7.728120 38 H 6.925174 5.323824 7.788702 6.399830 7.563743 39 H 8.797197 7.038853 9.686952 8.115323 9.387841 40 H 11.141303 10.253233 12.380778 11.584732 12.589073 41 H 11.209664 9.502185 12.146231 10.582815 11.865431 42 H 9.156153 8.587038 10.285786 9.780950 10.575383 43 H 2.914412 4.322555 4.250797 5.322042 5.296360 44 H 9.596091 8.240181 10.322334 9.069425 10.084054 45 H 1.084888 3.404115 2.129696 3.873991 3.387438 46 H 3.392589 1.084057 3.871947 2.146643 3.396456 47 H 2.146189 3.872656 1.084700 3.409471 2.159136 48 H 3.874018 2.147872 3.409665 1.084838 2.157957 31 32 33 34 35 31 C 0.000000 32 H 9.789115 0.000000 33 H 8.380937 3.255558 0.000000 34 H 10.008219 2.600245 1.779306 0.000000 35 H 8.255170 3.058766 4.262871 4.742147 0.000000 36 H 9.985691 2.497123 4.715188 4.522045 1.776188 37 H 9.034681 2.473914 4.856260 4.870915 1.774242 38 H 8.734292 4.031627 2.595887 3.460992 3.486255 39 H 10.538027 4.316456 4.525155 4.583365 3.537257 40 H 13.947541 4.492474 6.144067 4.647792 6.436403 41 H 13.011190 5.802964 6.596082 6.117731 5.550442 42 H 11.852791 4.892434 3.584015 2.543332 6.828551 43 H 6.630317 5.142226 4.655538 5.378492 5.922755 44 H 11.071339 6.955052 4.764948 5.186574 7.111440 45 H 4.579381 6.840722 5.861639 7.038275 6.726665 46 H 4.595139 5.569589 4.584904 6.081431 3.769492 47 H 2.674746 8.952239 7.681523 9.103160 8.210321 48 H 2.674647 8.045020 6.778254 8.407681 6.046830 36 37 38 39 40 36 H 0.000000 37 H 1.772481 0.000000 38 H 3.983218 4.817144 0.000000 39 H 3.162509 4.703938 2.407523 0.000000 40 H 4.931027 6.132942 6.047440 4.950183 0.000000 41 H 4.514422 6.282011 4.762256 2.498883 4.299273 42 H 6.394176 7.165747 4.506881 5.344972 4.653205 43 H 6.815287 5.597742 6.652456 8.333282 9.349030 44 H 7.244459 8.326089 3.662444 4.640860 7.107345 45 H 8.025319 6.778623 7.421789 9.291809 11.169998 46 H 5.489100 4.859254 4.462276 6.037613 9.507349 47 H 9.749516 8.556241 8.801110 10.737385 13.277198 48 H 7.814081 7.150836 6.518861 8.102684 11.934655 41 42 43 44 45 41 H 0.000000 42 H 6.218224 0.000000 43 H 10.474011 7.598718 0.000000 44 H 5.767628 4.166397 9.284313 0.000000 45 H 11.640863 9.149153 2.246418 10.017878 0.000000 46 H 8.493386 8.080092 4.795964 7.549765 4.297032 47 H 13.192076 11.069278 4.697466 11.216694 2.451750 48 H 10.535052 10.224842 6.344973 9.093970 4.958797 46 47 48 46 H 0.000000 47 H 4.956647 0.000000 48 H 2.479384 4.305340 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759950 0.0623400 0.0596301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3708403617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000162 0.000274 -0.000038 Rot= 1.000000 -0.000047 0.000013 -0.000044 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1446 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1629 993. Error on total polarization charges = 0.01058 SCF Done: E(RPBE1PBE) = -1793.75107099 A.U. after 8 cycles NFock= 8 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 -0.000003133 -0.000013783 0.000012228 2 9 0.000007660 -0.000008461 0.000015849 3 9 0.000023912 0.000005187 0.000006140 4 8 -0.000010511 0.000002947 0.000019379 5 7 0.000021622 -0.000028092 -0.000004372 6 7 0.000002853 -0.000013592 0.000003148 7 7 -0.000007722 -0.000007097 0.000011114 8 7 0.000008940 -0.000022019 0.000003165 9 7 -0.000010473 -0.000000959 0.000007104 10 6 0.000001101 0.000011819 -0.000014111 11 6 0.000004995 -0.000005854 -0.000009814 12 6 -0.000004983 0.000008854 0.000004376 13 6 0.000001527 0.000001348 0.000008824 14 6 -0.000001080 0.000003901 -0.000008162 15 6 0.000010823 0.000025105 -0.000017162 16 6 -0.000006287 0.000004484 -0.000022539 17 6 -0.000006313 0.000000810 -0.000003607 18 6 -0.000002486 -0.000002222 -0.000008711 19 6 0.000011197 0.000000560 0.000004256 20 6 0.000012210 0.000001717 0.000006827 21 6 -0.000009646 0.000024839 -0.000001861 22 6 0.000004995 0.000002832 -0.000003417 23 6 -0.000036266 -0.000004026 -0.000012853 24 6 0.000002988 -0.000005636 -0.000003616 25 6 -0.000004408 0.000015479 0.000005759 26 6 -0.000009520 0.000002057 -0.000005416 27 6 -0.000005760 0.000000214 0.000011906 28 6 -0.000009224 -0.000003474 -0.000003757 29 6 -0.000002662 -0.000001166 0.000012412 30 6 0.000003701 0.000002392 0.000000506 31 6 0.000017633 0.000007430 -0.000012073 32 1 -0.000003805 -0.000007017 0.000002536 33 1 0.000004042 -0.000004401 -0.000002871 34 1 0.000000761 -0.000002481 0.000002243 35 1 0.000000288 0.000004655 0.000000124 36 1 0.000000753 0.000001586 -0.000002382 37 1 0.000001753 0.000001735 -0.000004622 38 1 -0.000001496 -0.000004772 -0.000000309 39 1 0.000006288 0.000005235 0.000003637 40 1 -0.000001114 -0.000001079 -0.000003105 41 1 -0.000003005 0.000002987 0.000001491 42 1 -0.000000392 -0.000004406 0.000003682 43 1 0.000005162 -0.000001524 0.000002211 44 1 -0.000001575 0.000002251 0.000006297 45 1 -0.000001174 -0.000000993 0.000000115 46 1 -0.000016070 -0.000001666 -0.000006535 47 1 0.000002551 0.000000110 -0.000002971 48 1 0.000001349 0.000004187 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036266 RMS 0.000009002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031198 RMS 0.000006742 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 DE= -9.57D-07 DEPred=-9.69D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.78D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 1 1 1 0 -1 -1 0 0 -1 -1 1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00033 0.00210 0.00336 0.00465 Eigenvalues --- 0.00516 0.00970 0.01013 0.01428 0.01506 Eigenvalues --- 0.01573 0.01815 0.01865 0.01991 0.02064 Eigenvalues --- 0.02100 0.02135 0.02138 0.02171 0.02181 Eigenvalues --- 0.02184 0.02203 0.02212 0.02217 0.02236 Eigenvalues --- 0.02242 0.02260 0.02269 0.02277 0.02295 Eigenvalues --- 0.02516 0.02529 0.02794 0.03054 0.03969 Eigenvalues --- 0.04836 0.04855 0.05026 0.05352 0.05586 Eigenvalues --- 0.05691 0.05870 0.06062 0.06207 0.06744 Eigenvalues --- 0.06985 0.08143 0.08877 0.09313 0.12543 Eigenvalues --- 0.13839 0.15138 0.15601 0.15719 0.15938 Eigenvalues --- 0.15977 0.15996 0.16004 0.16009 0.16015 Eigenvalues --- 0.16030 0.16067 0.16167 0.16411 0.17081 Eigenvalues --- 0.18043 0.18367 0.19629 0.21437 0.21985 Eigenvalues --- 0.22174 0.22708 0.23207 0.23555 0.23890 Eigenvalues --- 0.24188 0.24640 0.24811 0.24940 0.24971 Eigenvalues --- 0.25124 0.25777 0.26100 0.26414 0.27318 Eigenvalues --- 0.27759 0.28693 0.29443 0.29668 0.31150 Eigenvalues --- 0.32094 0.33771 0.33887 0.34382 0.34488 Eigenvalues --- 0.34497 0.34540 0.34739 0.34840 0.35094 Eigenvalues --- 0.35403 0.35459 0.35469 0.35522 0.35567 Eigenvalues --- 0.35620 0.35702 0.35878 0.36273 0.36309 Eigenvalues --- 0.38473 0.40973 0.41956 0.42265 0.42644 Eigenvalues --- 0.43376 0.43981 0.44681 0.45987 0.46236 Eigenvalues --- 0.46527 0.47025 0.47160 0.47652 0.47811 Eigenvalues --- 0.48563 0.48897 0.49609 0.51040 0.52672 Eigenvalues --- 0.53639 0.54620 0.56328 0.57325 0.61388 Eigenvalues --- 0.64189 0.67144 1.26833 Eigenvalue 1 is 8.26D-06 Eigenvector: D91 D15 D14 D92 D13 1 -0.30935 0.30056 0.29359 -0.29317 0.27728 D89 D8 D90 D18 D19 1 -0.25660 0.25247 -0.24042 -0.22301 -0.21537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.00406160D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01981 0.14537 -0.17909 -0.00179 -0.98430 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00807635 RMS(Int)= 0.00002872 Iteration 2 RMS(Cart)= 0.00004761 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30121 0.00002 -0.00004 0.00018 0.00014 3.30135 R2 3.23229 0.00001 -0.00016 0.00008 -0.00007 3.23222 R3 2.55167 0.00002 -0.00002 0.00006 0.00004 2.55171 R4 2.53100 -0.00003 0.00005 -0.00008 -0.00003 2.53096 R5 2.65410 -0.00002 -0.00001 -0.00007 -0.00008 2.65403 R6 1.84546 -0.00001 -0.00002 -0.00001 -0.00003 1.84543 R7 2.55032 -0.00000 -0.00004 -0.00000 -0.00004 2.55028 R8 2.73664 -0.00001 0.00001 -0.00001 -0.00001 2.73663 R9 2.53372 0.00001 -0.00001 0.00003 0.00002 2.53374 R10 2.45374 -0.00003 0.00003 -0.00006 -0.00003 2.45371 R11 2.60132 -0.00002 0.00014 -0.00008 0.00006 2.60138 R12 2.49965 0.00001 -0.00001 -0.00000 -0.00001 2.49963 R13 2.50131 -0.00001 0.00000 -0.00001 -0.00001 2.50130 R14 2.55602 -0.00001 0.00003 0.00000 0.00004 2.55605 R15 2.19714 -0.00001 0.00001 -0.00001 0.00000 2.19714 R16 2.94779 -0.00000 -0.00002 0.00007 0.00005 2.94784 R17 2.92114 -0.00001 -0.00003 0.00000 -0.00002 2.92112 R18 2.89777 -0.00001 0.00003 -0.00012 -0.00009 2.89767 R19 2.89048 -0.00000 -0.00004 -0.00002 -0.00006 2.89042 R20 2.84347 -0.00001 0.00001 -0.00003 -0.00003 2.84344 R21 2.06797 0.00001 -0.00000 0.00002 0.00002 2.06799 R22 2.06558 0.00000 -0.00000 0.00001 0.00001 2.06558 R23 2.05969 0.00000 -0.00001 0.00001 -0.00000 2.05969 R24 2.63654 -0.00001 -0.00000 -0.00006 -0.00006 2.63648 R25 2.63855 -0.00000 0.00002 0.00002 0.00003 2.63859 R26 2.06171 -0.00000 0.00001 -0.00001 -0.00000 2.06171 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R29 2.61657 -0.00000 0.00002 -0.00000 0.00002 2.61659 R30 2.62896 -0.00001 0.00000 -0.00003 -0.00003 2.62893 R31 2.04876 0.00000 -0.00001 0.00001 -0.00000 2.04876 R32 2.59452 -0.00000 0.00002 -0.00004 -0.00001 2.59451 R33 2.77728 -0.00003 0.00015 -0.00019 -0.00004 2.77724 R34 2.62013 0.00000 -0.00004 0.00001 -0.00002 2.62010 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00001 2.04740 R36 2.61851 0.00000 0.00001 0.00003 0.00004 2.61855 R37 2.04869 -0.00000 -0.00001 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00001 0.00001 -0.00000 2.04318 R39 2.04207 0.00001 -0.00009 0.00008 -0.00001 2.04206 R40 2.65120 -0.00001 0.00011 -0.00011 0.00000 2.65120 R41 2.65012 -0.00002 -0.00001 -0.00003 -0.00004 2.65008 R42 2.04368 0.00000 -0.00001 0.00001 -0.00000 2.04368 R43 2.61610 -0.00000 -0.00002 0.00004 0.00002 2.61612 R44 2.05014 0.00000 -0.00001 0.00000 -0.00001 2.05014 R45 2.61784 0.00000 0.00001 -0.00000 0.00001 2.61785 R46 2.04857 0.00002 -0.00012 0.00012 0.00000 2.04857 R47 2.65017 -0.00000 -0.00002 -0.00001 -0.00003 2.65013 R48 2.04979 0.00000 -0.00001 0.00000 -0.00001 2.04978 R49 2.64788 0.00000 -0.00006 0.00006 -0.00000 2.64787 R50 2.05005 0.00000 -0.00002 0.00000 -0.00002 2.05003 R51 2.69908 0.00001 -0.00003 0.00005 0.00001 2.69909 A1 1.56379 -0.00001 -0.00002 -0.00001 -0.00003 1.56376 A2 1.86919 0.00000 -0.00004 0.00010 0.00006 1.86925 A3 2.09773 0.00000 -0.00003 0.00010 0.00006 2.09780 A4 1.91102 -0.00001 0.00007 -0.00008 -0.00000 1.91102 A5 2.27373 0.00001 -0.00004 -0.00002 -0.00006 2.27367 A6 1.95558 0.00000 0.00001 -0.00001 0.00000 1.95558 A7 1.79351 0.00001 -0.00011 0.00013 0.00001 1.79352 A8 1.79146 0.00001 -0.00011 0.00009 -0.00002 1.79144 A9 1.87372 0.00000 0.00003 -0.00009 -0.00006 1.87366 A10 1.90492 -0.00001 0.00001 -0.00006 -0.00005 1.90487 A11 1.93166 -0.00000 0.00005 0.00003 0.00007 1.93174 A12 1.91956 0.00000 -0.00003 0.00006 0.00003 1.91959 A13 1.90866 -0.00000 -0.00007 0.00007 0.00001 1.90867 A14 1.92468 0.00001 0.00001 -0.00002 -0.00000 1.92468 A15 1.94184 -0.00000 0.00009 -0.00008 0.00001 1.94185 A16 1.96985 -0.00001 0.00018 -0.00023 -0.00005 1.96979 A17 1.85521 0.00000 -0.00017 0.00016 -0.00001 1.85520 A18 1.92039 0.00001 0.00001 -0.00001 -0.00001 1.92038 A19 1.90029 0.00000 -0.00002 0.00005 0.00002 1.90032 A20 1.87269 0.00000 -0.00010 0.00015 0.00005 1.87273 A21 1.94435 -0.00002 0.00004 -0.00011 -0.00007 1.94428 A22 1.89318 0.00001 -0.00004 0.00004 -0.00000 1.89317 A23 1.87751 0.00001 -0.00002 0.00002 -0.00001 1.87750 A24 1.89633 -0.00000 0.00005 -0.00006 -0.00001 1.89632 A25 1.94582 0.00001 -0.00002 0.00009 0.00007 1.94589 A26 1.90572 -0.00000 -0.00001 0.00003 0.00002 1.90574 A27 2.14677 0.00001 0.00000 0.00004 0.00004 2.14681 A28 2.10653 -0.00001 0.00003 -0.00004 -0.00001 2.10652 A29 2.02988 0.00000 -0.00003 0.00000 -0.00003 2.02985 A30 1.92542 -0.00001 0.00007 -0.00002 0.00005 1.92547 A31 1.93063 0.00000 -0.00001 0.00004 0.00003 1.93066 A32 1.92001 0.00000 -0.00001 0.00000 -0.00001 1.92000 A33 1.89950 0.00000 -0.00002 0.00001 -0.00001 1.89949 A34 1.89641 0.00000 -0.00002 -0.00003 -0.00006 1.89635 A35 1.89112 0.00000 -0.00001 0.00000 -0.00000 1.89112 A36 1.98260 0.00000 0.00002 -0.00003 -0.00001 1.98259 A37 2.10877 0.00001 -0.00028 0.00029 0.00001 2.10878 A38 2.19153 -0.00002 0.00027 -0.00026 0.00000 2.19154 A39 2.08245 -0.00000 0.00002 -0.00005 -0.00003 2.08242 A40 2.04281 0.00000 -0.00005 0.00003 -0.00001 2.04280 A41 2.15792 -0.00000 0.00003 0.00001 0.00004 2.15797 A42 2.13398 -0.00000 0.00001 -0.00001 -0.00000 2.13398 A43 2.05664 -0.00001 0.00005 -0.00000 0.00005 2.05670 A44 2.09253 0.00001 -0.00006 0.00001 -0.00005 2.09248 A45 2.00046 0.00001 -0.00016 0.00012 -0.00003 2.00043 A46 2.07760 -0.00003 0.00034 -0.00025 0.00008 2.07768 A47 2.20513 0.00002 -0.00018 0.00013 -0.00005 2.20508 A48 2.04860 0.00000 -0.00001 0.00001 -0.00000 2.04860 A49 2.11049 0.00000 -0.00003 0.00003 -0.00000 2.11049 A50 2.12409 -0.00000 0.00004 -0.00004 0.00000 2.12409 A51 2.06649 0.00000 0.00000 0.00003 0.00003 2.06652 A52 2.12150 0.00000 -0.00002 0.00001 -0.00001 2.12149 A53 2.09519 -0.00000 0.00001 -0.00003 -0.00002 2.09518 A54 1.92680 0.00000 0.00002 -0.00001 0.00001 1.92681 A55 2.14390 -0.00000 -0.00003 -0.00006 -0.00008 2.14382 A56 2.21245 -0.00000 0.00001 0.00006 0.00007 2.21253 A57 1.92231 -0.00001 0.00015 -0.00008 0.00007 1.92238 A58 2.10621 0.00001 -0.00028 0.00014 -0.00014 2.10607 A59 2.25466 0.00000 0.00013 -0.00006 0.00006 2.25472 A60 2.06894 0.00000 0.00001 0.00003 0.00004 2.06897 A61 2.08476 0.00000 -0.00001 0.00001 -0.00000 2.08476 A62 2.12948 -0.00001 0.00001 -0.00004 -0.00004 2.12945 A63 2.12509 0.00001 -0.00004 0.00001 -0.00003 2.12506 A64 2.08562 -0.00002 0.00025 -0.00017 0.00008 2.08570 A65 2.07248 0.00001 -0.00021 0.00016 -0.00005 2.07243 A66 2.00195 -0.00001 0.00013 -0.00013 0.00000 2.00196 A67 2.12295 0.00001 -0.00005 0.00008 0.00003 2.12298 A68 2.15827 0.00000 -0.00008 0.00005 -0.00003 2.15824 A69 2.10956 -0.00000 0.00010 -0.00007 0.00003 2.10959 A70 2.10206 0.00000 0.00009 -0.00006 0.00003 2.10209 A71 2.07156 0.00000 -0.00019 0.00014 -0.00005 2.07151 A72 2.11044 -0.00001 0.00013 -0.00009 0.00004 2.11048 A73 2.07369 -0.00000 0.00006 -0.00002 0.00004 2.07374 A74 2.09905 0.00001 -0.00019 0.00011 -0.00008 2.09897 A75 2.09100 0.00000 0.00001 -0.00001 0.00000 2.09101 A76 2.09879 0.00000 -0.00001 0.00001 -0.00000 2.09879 A77 2.09339 -0.00000 -0.00000 0.00000 -0.00000 2.09339 A78 2.09011 0.00000 0.00001 -0.00000 0.00000 2.09011 A79 2.10001 -0.00000 -0.00003 0.00003 -0.00000 2.10001 A80 2.09306 -0.00000 0.00002 -0.00003 -0.00000 2.09306 A81 2.09277 -0.00001 -0.00004 0.00002 -0.00002 2.09275 A82 2.09461 0.00000 0.00004 -0.00004 0.00000 2.09461 A83 2.09581 0.00000 -0.00000 0.00002 0.00002 2.09583 A84 3.14161 -0.00001 0.00012 -0.00021 -0.00009 3.14153 A85 3.14160 -0.00000 0.00003 0.00001 0.00004 3.14164 D1 0.00685 0.00001 -0.00029 0.00047 0.00018 0.00703 D2 3.12400 0.00001 -0.00000 0.00042 0.00042 3.12441 D3 -0.00378 -0.00001 0.00026 -0.00029 -0.00003 -0.00381 D4 3.14032 -0.00000 0.00146 -0.00029 0.00116 3.14149 D5 -2.81068 -0.00000 0.00007 -0.00012 -0.00005 -2.81073 D6 -0.73067 -0.00000 0.00005 -0.00013 -0.00008 -0.73075 D7 1.39060 -0.00000 0.00010 -0.00017 -0.00007 1.39053 D8 3.10538 0.00000 0.00017 0.00005 0.00022 3.10559 D9 0.00007 0.00000 0.00006 0.00015 0.00021 0.00028 D10 -0.98465 0.00000 0.00007 0.00012 0.00019 -0.98446 D11 1.10178 -0.00000 0.00013 -0.00000 0.00013 1.10192 D12 -3.12211 0.00000 0.00009 0.00006 0.00015 -3.12196 D13 2.11210 0.00000 0.00021 -0.00001 0.00020 2.11230 D14 -2.08465 -0.00001 0.00028 -0.00013 0.00014 -2.08451 D15 -0.02536 0.00000 0.00023 -0.00007 0.00016 -0.02519 D16 -0.00527 0.00000 -0.00008 -0.00006 -0.00014 -0.00541 D17 -3.13941 -0.00000 -0.00008 -0.00006 -0.00014 -3.13955 D18 -3.10575 0.00000 -0.00021 0.00006 -0.00016 -3.10590 D19 0.04330 -0.00000 -0.00021 0.00006 -0.00015 0.04315 D20 -0.00785 -0.00001 0.00023 -0.00051 -0.00028 -0.00814 D21 -3.12364 -0.00001 -0.00006 -0.00046 -0.00053 -3.12417 D22 0.00493 0.00000 -0.00002 0.00028 0.00026 0.00519 D23 -3.13746 0.00000 -0.00118 0.00065 -0.00053 -3.13799 D24 0.00520 -0.00000 -0.00001 -0.00020 -0.00022 0.00498 D25 -3.14128 0.00000 -0.00004 -0.00001 -0.00005 -3.14132 D26 0.00783 -0.00000 0.00007 -0.00006 0.00001 0.00784 D27 -3.14158 -0.00000 0.00007 -0.00006 0.00000 -3.14158 D28 -0.00824 0.00000 -0.00004 0.00017 0.00013 -0.00811 D29 3.13834 0.00000 -0.00001 -0.00003 -0.00004 3.13830 D30 -0.92427 0.00000 -0.00022 0.00002 -0.00020 -0.92447 D31 1.24445 -0.00000 -0.00001 -0.00024 -0.00025 1.24420 D32 -2.99056 -0.00000 -0.00014 -0.00009 -0.00023 -2.99079 D33 -2.99485 0.00001 -0.00023 0.00010 -0.00013 -2.99498 D34 -0.82613 0.00001 -0.00001 -0.00016 -0.00017 -0.82631 D35 1.22204 0.00000 -0.00014 -0.00001 -0.00015 1.22189 D36 1.17233 -0.00000 -0.00018 0.00004 -0.00014 1.17218 D37 -2.94214 -0.00000 0.00003 -0.00022 -0.00019 -2.94233 D38 -0.89396 -0.00000 -0.00010 -0.00007 -0.00017 -0.89413 D39 1.16663 -0.00000 0.00009 -0.00003 0.00006 1.16669 D40 -0.91793 0.00000 0.00008 0.00003 0.00011 -0.91782 D41 -3.01892 -0.00000 0.00007 -0.00002 0.00005 -3.01887 D42 -3.06525 -0.00001 0.00010 -0.00013 -0.00002 -3.06527 D43 1.13338 -0.00000 0.00010 -0.00007 0.00003 1.13340 D44 -0.96761 -0.00000 0.00009 -0.00012 -0.00003 -0.96765 D45 -0.95886 -0.00000 0.00001 -0.00001 0.00000 -0.95886 D46 -3.04342 0.00000 0.00000 0.00005 0.00005 -3.04337 D47 1.13877 0.00000 -0.00001 -0.00000 -0.00001 1.13877 D48 -3.09549 -0.00000 0.00002 -0.00023 -0.00021 -3.09571 D49 0.05004 -0.00000 0.00008 -0.00025 -0.00017 0.04987 D50 1.12699 -0.00000 -0.00000 -0.00019 -0.00019 1.12680 D51 -2.01066 -0.00000 0.00006 -0.00020 -0.00015 -2.01081 D52 -0.98591 -0.00001 0.00007 -0.00030 -0.00023 -0.98614 D53 2.15962 -0.00001 0.00013 -0.00032 -0.00019 2.15944 D54 1.12712 -0.00001 0.00023 -0.00056 -0.00032 1.12680 D55 -0.97549 -0.00000 0.00022 -0.00058 -0.00036 -0.97585 D56 -3.06415 -0.00001 0.00024 -0.00061 -0.00037 -3.06452 D57 -1.06930 0.00001 -0.00007 -0.00018 -0.00025 -1.06955 D58 3.11128 0.00001 -0.00008 -0.00021 -0.00029 3.11099 D59 1.02262 0.00000 -0.00006 -0.00024 -0.00030 1.02232 D60 -3.11711 -0.00000 0.00006 -0.00038 -0.00032 -3.11743 D61 1.06347 0.00000 0.00005 -0.00041 -0.00035 1.06312 D62 -1.02519 -0.00000 0.00008 -0.00044 -0.00036 -1.02555 D63 1.91974 -0.00000 -0.00194 -0.00041 -0.00236 1.91738 D64 -1.24939 -0.00000 -0.00163 -0.00047 -0.00210 -1.25149 D65 -2.18301 -0.00001 -0.00169 -0.00070 -0.00239 -2.18540 D66 0.93105 -0.00001 -0.00137 -0.00076 -0.00214 0.92891 D67 -0.11811 -0.00000 -0.00177 -0.00057 -0.00234 -0.12045 D68 2.99595 -0.00000 -0.00146 -0.00063 -0.00208 2.99386 D69 -0.00179 -0.00000 0.00000 0.00002 0.00003 -0.00177 D70 3.14069 0.00000 0.00003 0.00002 0.00005 3.14075 D71 3.13601 -0.00000 -0.00005 0.00004 -0.00001 3.13600 D72 -0.00468 -0.00000 -0.00002 0.00004 0.00001 -0.00467 D73 -3.14144 -0.00000 -0.00001 -0.00003 -0.00003 -3.14147 D74 0.00846 -0.00000 -0.00002 -0.00001 -0.00003 0.00843 D75 0.00385 0.00000 0.00005 -0.00004 0.00001 0.00385 D76 -3.12944 -0.00000 0.00004 -0.00003 0.00001 -3.12943 D77 -3.13862 0.00000 0.00002 -0.00001 0.00001 -3.13861 D78 0.00300 0.00000 0.00002 0.00000 0.00002 0.00302 D79 0.00210 0.00000 -0.00001 -0.00001 -0.00001 0.00208 D80 -3.13947 -0.00000 -0.00001 0.00001 -0.00000 -3.13948 D81 -0.00056 0.00000 -0.00004 0.00002 -0.00002 -0.00057 D82 -3.14084 -0.00000 -0.00001 -0.00000 -0.00001 -3.14085 D83 3.13256 0.00000 -0.00003 0.00001 -0.00002 3.13254 D84 -0.00772 0.00000 -0.00000 -0.00002 -0.00002 -0.00773 D85 0.00030 0.00000 -0.00020 0.00008 -0.00012 0.00019 D86 3.13911 0.00000 -0.00152 0.00008 -0.00144 3.13767 D87 -3.14043 0.00000 0.00106 -0.00032 0.00074 -3.13968 D88 -0.00162 -0.00000 -0.00027 -0.00032 -0.00059 -0.00220 D89 -3.11450 -0.00001 -0.01119 -0.00035 -0.01154 -3.12604 D90 0.02728 -0.00000 -0.01157 -0.00001 -0.01159 0.01569 D91 0.02620 -0.00000 -0.01249 0.00006 -0.01243 0.01376 D92 -3.11521 -0.00000 -0.01288 0.00040 -0.01248 -3.12769 D93 -3.14148 0.00000 -0.00001 0.00001 0.00000 -3.14147 D94 0.00154 0.00000 0.00002 -0.00002 0.00000 0.00154 D95 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00008 D96 -3.14007 0.00000 0.00002 -0.00003 -0.00001 -3.14009 D97 3.14076 -0.00000 0.00003 -0.00002 0.00001 3.14077 D98 -0.00227 -0.00000 0.00001 0.00001 0.00001 -0.00226 D99 -0.00213 0.00000 0.00001 -0.00000 0.00001 -0.00212 D100 3.13803 0.00000 -0.00002 0.00003 0.00001 3.13804 D101 -3.14087 0.00000 -0.00092 0.00016 -0.00076 3.14156 D102 0.00258 0.00000 -0.00180 0.00015 -0.00165 0.00092 D103 0.00054 -0.00000 -0.00054 -0.00017 -0.00072 -0.00017 D104 -3.13920 -0.00000 -0.00142 -0.00019 -0.00161 -3.14081 D105 3.14119 -0.00000 0.00086 -0.00020 0.00066 -3.14134 D106 0.00066 -0.00000 0.00070 -0.00022 0.00047 0.00113 D107 -0.00023 0.00000 0.00049 0.00013 0.00061 0.00039 D108 -3.14076 0.00000 0.00033 0.00010 0.00043 -3.14032 D109 -0.00050 0.00000 0.00021 0.00010 0.00032 -0.00019 D110 -3.14113 0.00000 -0.00012 0.00003 -0.00009 -3.14122 D111 3.13927 0.00000 0.00108 0.00012 0.00120 3.14047 D112 -0.00135 0.00000 0.00074 0.00005 0.00079 -0.00057 D113 -0.00012 -0.00000 -0.00010 -0.00002 -0.00012 -0.00024 D114 -3.14131 -0.00000 -0.00031 0.00002 -0.00029 3.14158 D115 3.14039 0.00000 0.00006 0.00001 0.00007 3.14046 D116 -0.00080 0.00000 -0.00014 0.00004 -0.00010 -0.00090 D117 0.00015 0.00000 0.00019 0.00001 0.00019 0.00034 D118 -3.14126 -0.00000 0.00004 -0.00002 0.00002 -3.14124 D119 3.14077 0.00000 0.00052 0.00008 0.00060 3.14138 D120 -0.00063 0.00000 0.00038 0.00005 0.00043 -0.00021 D121 0.00016 -0.00000 -0.00024 -0.00005 -0.00029 -0.00013 D122 3.14157 -0.00000 -0.00010 -0.00002 -0.00012 3.14145 D123 3.14136 -0.00000 -0.00004 -0.00009 -0.00012 3.14124 D124 -0.00042 -0.00000 0.00011 -0.00006 0.00005 -0.00036 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.054622 0.000006 NO RMS Displacement 0.008078 0.000004 NO Predicted change in Energy=-1.060964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750868 -1.701389 2.559899 2 9 0 -3.564254 -1.138081 1.727167 3 9 0 -6.998702 -1.093060 -1.444897 4 8 0 -0.865248 0.298808 -1.249247 5 7 0 -2.137089 2.031725 0.744639 6 7 0 1.551288 -1.019131 0.225876 7 7 0 -1.835571 2.740866 -0.363281 8 7 0 -3.517254 3.729269 0.763518 9 7 0 8.661897 0.906984 -1.677922 10 6 0 -1.555287 -0.206086 -0.135063 11 6 0 -0.883907 -1.559335 0.253976 12 6 0 -1.434997 0.798538 1.033580 13 6 0 -3.030154 -0.450018 -0.476425 14 6 0 -0.801447 -2.502984 -0.946953 15 6 0 0.479980 -1.381145 0.864004 16 6 0 -3.962369 -0.899795 0.459078 17 6 0 -3.508129 -0.230441 -1.769841 18 6 0 2.651238 -0.964982 1.051816 19 6 0 -5.296949 -1.123469 0.165666 20 6 0 -4.839130 -0.440936 -2.115497 21 6 0 -3.141296 2.631388 1.400163 22 6 0 2.402330 -1.304253 2.358702 23 6 0 -5.712442 -0.884463 -1.135341 24 6 0 3.948335 -0.566467 0.487370 25 6 0 -2.692990 3.746614 -0.308782 26 6 0 5.109406 -0.509920 1.272867 27 6 0 4.036648 -0.232035 -0.871662 28 6 0 6.321970 -0.132028 0.722032 29 6 0 5.244328 0.147349 -1.434377 30 6 0 6.396431 0.199458 -0.638583 31 6 0 7.645265 0.589517 -1.211559 32 1 0 -1.524916 -2.012033 1.016689 33 1 0 -0.377962 1.029908 1.188259 34 1 0 -1.851108 0.391058 1.954873 35 1 0 -0.146976 -2.084804 -1.713177 36 1 0 -1.792526 -2.663785 -1.378863 37 1 0 -0.400715 -3.470927 -0.635174 38 1 0 -1.067597 1.252588 -1.304319 39 1 0 -2.802259 0.108360 -2.519749 40 1 0 -5.983811 -1.471548 0.927835 41 1 0 -5.197680 -0.267345 -3.123774 42 1 0 -3.553569 2.244321 2.321689 43 1 0 3.084949 -1.345046 3.195415 44 1 0 -2.714779 4.515329 -1.069163 45 1 0 5.072734 -0.763539 2.327053 46 1 0 3.140002 -0.274163 -1.479473 47 1 0 7.213507 -0.092087 1.338578 48 1 0 5.301535 0.404030 -2.486848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430693 0.000000 3 F 8.744386 4.675408 0.000000 4 O 4.595891 4.267122 6.292443 0.000000 5 N 5.056838 3.612456 6.180099 2.931921 0.000000 6 N 2.560042 5.332617 8.712019 3.122915 4.814662 7 N 5.913398 4.733345 6.521258 2.773105 1.349548 8 N 7.136939 4.962049 6.344481 4.780421 2.187891 9 N 9.345968 12.855182 15.789517 9.556157 11.124385 10 C 3.849299 2.893521 5.668611 1.404450 2.473897 11 C 2.830186 3.087395 6.363512 2.390131 3.834962 12 C 3.654763 2.960624 6.377758 2.405337 1.448161 13 C 5.008126 2.369496 4.135312 2.417605 2.906478 14 C 3.917940 4.080072 6.375092 2.818775 5.020858 15 C 1.746997 4.142458 7.832285 3.016241 4.302439 16 C 5.222126 1.350306 3.589121 3.734593 3.465112 17 C 6.248951 3.613312 3.610235 2.745167 3.649624 18 C 2.535353 6.254471 9.968516 4.388363 5.657092 19 C 6.530117 2.332537 2.343246 4.864651 4.502797 20 C 7.395684 4.108209 2.353449 4.133927 4.647091 21 C 5.938593 3.807194 6.070046 4.200083 1.340798 22 C 1.710416 6.002215 10.143538 5.124858 5.860058 23 C 7.489762 3.587894 1.339329 4.990831 4.982131 24 C 3.975830 7.635630 11.128728 5.189906 6.621872 25 C 7.054802 5.363249 6.576652 4.014035 2.087957 26 C 4.698181 8.708235 12.423066 6.535410 7.697446 27 C 4.973024 8.083845 11.083722 4.944992 6.771416 28 C 6.072712 9.987986 13.529946 7.465096 8.731438 29 C 6.289933 9.446630 12.305710 6.114257 7.923655 30 C 6.761353 10.324778 13.481481 7.287987 8.836938 31 C 8.185649 11.716400 14.742159 8.515560 10.079738 32 H 2.767163 2.329693 6.071758 3.302971 4.098871 33 H 3.258165 3.891408 7.434695 2.591021 2.072429 34 H 3.393328 2.307593 6.344979 3.353627 2.058699 35 H 4.383185 4.940652 6.928324 2.532341 5.191071 36 H 4.786325 3.887701 5.438364 3.107025 5.164862 37 H 3.829608 4.585936 7.059981 3.847569 5.932796 38 H 5.192781 4.597663 6.379641 0.976562 2.439077 39 H 6.457765 4.491163 4.495425 2.324319 3.846819 40 H 6.933424 2.569900 2.608278 5.837255 5.206127 41 H 8.351398 5.192099 2.596944 4.754403 5.442201 42 H 5.844104 3.434270 6.098706 4.874800 2.130422 43 H 2.445157 6.812524 11.102972 6.169387 6.684203 44 H 7.989266 6.364127 7.067333 4.607845 3.129199 45 H 4.428578 8.665893 12.651314 7.012712 7.892976 46 H 4.905248 7.481707 10.171779 4.052570 6.173450 47 H 6.771054 10.835370 14.516768 8.492109 9.607132 48 H 7.114142 9.936713 12.434741 6.290623 8.271942 6 7 8 9 10 6 N 0.000000 7 N 5.094654 0.000000 8 N 6.966095 2.252703 0.000000 9 N 7.608884 10.737236 12.738039 0.000000 10 C 3.231428 2.969035 4.488182 10.392795 0.000000 11 C 2.494552 4.447292 5.929881 10.046758 1.559931 12 C 3.588065 2.425761 3.605261 10.455203 1.545790 13 C 4.669768 3.409043 4.386475 11.831700 1.533383 14 C 3.018727 5.376621 7.010157 10.085489 2.550134 15 C 1.298447 4.884566 6.488783 8.867959 2.553666 16 C 5.519877 4.295807 4.660370 12.930712 2.574544 17 C 5.495691 3.688432 4.700776 12.223409 2.546897 18 C 1.376590 5.988929 7.756894 6.861760 4.436153 19 C 6.849297 5.214788 5.203250 14.225714 3.864203 20 C 6.830357 4.713331 5.237050 13.575201 3.841991 21 C 6.060164 2.196961 1.323633 12.319235 3.594941 22 C 2.313983 6.460030 7.932367 7.769562 4.804953 23 C 7.391402 5.363694 5.450783 14.495699 4.329283 24 C 2.453389 6.716817 8.617693 5.392329 5.550420 25 C 6.404068 1.322750 1.352605 11.784376 4.116842 26 C 3.743753 7.840746 9.625457 4.830628 6.818557 27 C 2.828625 6.601481 8.684882 4.831185 5.640300 28 C 4.877758 8.716472 10.569846 3.509214 7.924094 29 C 4.213746 7.615678 9.717315 3.509435 6.931659 30 C 5.070272 8.619768 10.616336 2.590976 7.977958 31 C 6.464558 9.758797 11.762686 1.162679 9.297418 32 H 3.327803 4.958918 6.082438 10.934018 2.142171 33 H 2.974349 2.731167 4.161983 9.484153 2.159850 34 H 4.068706 3.300860 3.916506 11.134930 2.193609 35 H 2.789209 5.287784 7.162139 9.303134 2.829022 36 H 4.057236 5.499410 6.959571 11.051461 2.764707 37 H 3.250082 6.381153 7.969441 10.118516 3.498905 38 H 3.789560 1.921018 4.051014 9.742797 1.932028 39 H 5.269067 3.537645 4.939842 11.522732 2.709344 40 H 7.581237 6.051390 5.758421 15.064666 4.726835 41 H 7.571915 5.288992 5.823040 13.984184 4.712024 42 H 6.411093 3.226010 2.152740 12.922963 4.004155 43 H 3.358050 7.319188 8.674784 7.741021 5.824182 44 H 7.106806 2.102378 2.149552 11.950711 4.950628 45 H 4.108631 8.200209 9.819259 5.631391 7.092491 46 H 2.446876 5.923902 8.085637 5.650294 4.884446 47 H 5.844504 9.633678 11.405379 3.492170 8.892489 48 H 4.842376 7.804398 9.969610 3.492758 7.274555 11 12 13 14 15 11 C 0.000000 12 C 2.543826 0.000000 13 C 2.523974 2.526566 0.000000 14 C 1.529544 3.901788 3.066464 0.000000 15 C 1.504684 2.906357 3.871019 2.485989 0.000000 16 C 3.154994 3.098709 1.395166 3.812947 4.486660 17 C 3.570481 3.635360 1.396280 3.628736 4.915920 18 C 3.672473 4.450579 5.905838 4.275695 2.218745 19 C 4.435393 4.400234 2.450342 4.832238 5.824687 20 C 4.744365 4.800115 2.441112 4.681925 6.168820 21 C 4.896091 2.530845 3.609571 6.111107 5.431531 22 C 3.910792 4.571954 6.187047 4.756943 2.436282 23 C 5.069556 5.082642 2.795993 5.174261 6.526113 24 C 4.938707 5.580489 7.045692 5.326145 3.582603 25 C 5.634055 3.475001 4.213491 6.560692 6.143051 26 C 6.169215 6.678213 8.325626 6.621034 4.728403 27 C 5.219258 5.884805 7.081202 5.345095 4.121029 28 C 7.360771 7.818794 9.433962 7.690905 5.975726 29 C 6.581685 7.150402 8.351142 6.619158 5.506166 30 C 7.542767 8.030335 9.450324 7.694656 6.305590 31 C 8.916958 9.356040 10.751075 8.998918 7.715749 32 H 1.094331 2.812060 2.633443 2.149496 2.107354 33 H 2.798758 1.093059 3.463448 4.149674 2.579609 34 H 2.762709 1.089940 2.829977 4.230587 3.124848 35 H 2.165381 4.185371 3.537625 1.091011 2.744097 36 H 2.170613 4.235019 2.692003 1.092996 3.440915 37 H 2.162925 4.699236 4.008122 1.093026 2.718519 38 H 3.220083 2.409754 2.726885 3.781913 3.746087 39 H 3.762290 3.869354 2.130468 3.646375 4.943834 40 H 5.144979 5.084898 3.426304 5.606745 6.464738 41 H 5.629127 5.707669 3.426367 5.391057 7.027001 42 H 5.086288 2.870167 3.919549 6.387104 5.615903 43 H 4.944674 5.449623 7.188739 5.796905 3.496090 44 H 6.481074 4.458015 5.010536 7.275472 6.979399 45 H 6.357084 6.816430 8.579894 6.946279 4.859562 46 H 4.566000 5.328859 6.253627 4.559193 3.713894 47 H 8.300439 8.699589 10.409368 8.676149 6.872210 48 H 7.044616 7.611170 8.613260 6.933138 6.136975 16 17 18 19 20 16 C 0.000000 17 C 2.371170 0.000000 18 C 6.640435 6.814624 0.000000 19 C 1.384639 2.782726 7.999003 0.000000 20 C 2.758205 1.391168 8.149362 2.424696 0.000000 21 C 3.745538 4.286439 6.827054 4.502197 4.968066 22 C 6.654438 7.289134 1.372957 8.007558 8.555847 23 C 2.367522 2.385232 8.645304 1.386498 1.385675 24 C 7.917774 7.797870 1.469652 9.267633 9.165709 25 C 4.877504 4.314639 7.253354 5.542871 5.040407 26 C 9.116543 9.143199 2.509689 10.483061 10.509954 27 C 8.136402 7.598052 2.481198 9.433278 8.964943 28 C 10.316309 10.141497 3.778471 11.674407 11.520292 29 C 9.457534 8.767028 3.760659 10.737488 10.123544 30 C 10.474633 9.978220 4.270813 11.795426 11.350295 31 C 11.821431 11.197419 5.699091 13.127527 12.559421 32 H 2.736636 3.856417 4.305556 3.967621 4.823168 33 H 4.135629 4.487402 3.629636 5.466183 5.742838 34 H 2.891561 4.123769 4.788056 4.167598 5.117460 35 H 4.547544 3.839169 4.090134 5.565647 4.988032 36 H 3.346327 3.002886 5.342394 4.127847 3.842588 37 H 4.526973 4.630793 4.294195 5.488625 5.574202 38 H 4.015224 2.893489 4.929374 5.068917 4.213133 39 H 3.351960 1.084159 6.606722 3.866825 2.148020 40 H 2.152409 3.866110 8.650783 1.083439 3.410913 41 H 3.842241 2.165428 8.917834 3.400474 1.084120 42 H 3.677214 4.781958 7.100129 4.362318 5.343396 43 H 7.573009 8.328552 2.219813 8.915418 9.581974 44 H 5.763295 4.862374 7.957795 6.323642 5.492926 45 H 9.227186 9.523651 2.744166 10.598654 10.866709 46 H 7.388712 6.654613 2.668997 8.637704 8.006178 47 H 11.239488 11.163999 4.653867 12.607576 12.542662 48 H 9.808076 8.861537 4.628220 11.031634 10.182581 21 22 23 24 25 21 C 0.000000 22 C 6.865848 0.000000 23 C 5.039919 8.845004 0.000000 24 C 7.830858 2.536995 9.801272 0.000000 25 C 2.089306 7.654347 5.589916 7.958878 0.000000 26 C 8.829389 3.022956 11.092887 1.402957 9.027573 27 C 8.055015 3.775699 9.774454 1.402360 7.838017 28 C 9.881788 4.406402 12.200125 2.424447 9.867925 29 C 9.193680 4.956970 11.009308 2.425333 8.787645 30 C 10.051816 5.215142 12.167434 2.801354 9.762615 31 C 11.284512 6.619781 13.439001 4.229651 10.847202 32 H 4.931642 4.210132 4.841283 5.685624 6.023561 33 H 3.200883 3.814220 6.125406 4.664388 3.870527 34 H 2.644119 4.596618 5.107472 6.058380 4.134326 35 H 6.395413 4.867076 5.722685 4.890740 6.516130 36 H 6.130336 5.780531 4.311732 6.390544 6.561183 37 H 6.992255 4.638408 5.929115 5.348854 7.579839 38 H 3.676349 5.656462 5.115674 5.628383 3.138975 39 H 4.674006 7.272036 3.372158 7.420828 4.258780 40 H 5.013689 8.508980 2.162176 9.983022 6.291895 41 H 5.753032 9.428302 2.144687 9.837654 5.505407 42 H 1.081203 6.933000 5.138197 8.218505 3.149105 43 H 7.602702 1.080611 9.816398 2.947055 8.461027 44 H 3.135079 8.473641 6.176416 8.523176 1.081469 45 H 8.936159 2.724780 11.327966 2.165073 9.359251 46 H 7.495948 4.041885 8.880127 2.146466 7.180596 47 H 10.707149 5.065315 13.184395 3.407482 10.751191 48 H 9.557791 5.899405 11.171145 3.408664 8.934723 26 27 28 29 30 26 C 0.000000 27 C 2.413925 0.000000 28 C 1.384389 2.787931 0.000000 29 C 2.789153 1.385306 2.426821 0.000000 30 C 2.411076 2.410205 1.402391 1.401194 0.000000 31 C 3.716411 3.716530 2.451634 2.451460 1.428297 32 H 6.807070 6.137203 8.074333 7.516204 8.389181 33 H 5.699951 5.032351 6.815904 6.266361 7.065366 34 H 7.051642 6.560733 8.282072 7.867123 8.647811 35 H 6.247102 4.652270 7.182677 5.841781 7.013472 36 H 7.701135 6.336397 8.756060 7.577788 8.706618 37 H 6.539849 5.498776 7.627893 6.752567 7.724826 38 H 6.921249 5.333350 7.786460 6.409280 7.567298 39 H 8.795490 7.042919 9.685994 8.119552 9.389514 40 H 11.140164 10.255934 12.380182 11.587579 12.590327 41 H 11.208270 9.505054 12.145405 10.585913 11.866654 42 H 9.150574 8.598909 10.282617 9.793279 10.580509 43 H 2.914113 4.322690 4.250570 5.322137 5.296315 44 H 9.589374 8.255800 10.318387 9.086254 10.090901 45 H 1.084885 3.404078 2.129669 3.873953 3.387408 46 H 3.392567 1.084059 3.871918 2.146601 3.396431 47 H 2.146192 3.872619 1.084695 3.409438 2.159115 48 H 3.873974 2.147870 3.409627 1.084829 2.157946 31 32 33 34 35 31 C 0.000000 32 H 9.789043 0.000000 33 H 8.386015 3.255509 0.000000 34 H 10.012331 2.600276 1.779322 0.000000 35 H 8.253644 3.058788 4.262993 4.742209 0.000000 36 H 9.984180 2.497011 4.715344 4.522089 1.776181 37 H 9.030903 2.474036 4.856227 4.871028 1.774208 38 H 8.738549 4.031621 2.595790 3.460990 3.486100 39 H 10.540096 4.316719 4.525017 4.583323 3.537096 40 H 13.949075 4.492412 6.144155 4.647940 6.435811 41 H 13.012763 5.803151 6.595920 6.117654 5.550004 42 H 11.859009 4.892341 3.583844 2.543130 6.828348 43 H 6.630267 5.142234 4.654121 5.377515 5.923416 44 H 11.079836 6.955070 4.764957 5.186552 7.111266 45 H 4.579350 6.841401 5.850076 7.029310 6.731610 46 H 4.595119 5.568885 4.603636 6.094951 3.759955 47 H 2.674733 8.952644 7.675407 9.098379 8.213455 48 H 2.674665 8.044413 6.793734 8.419582 6.039797 36 37 38 39 40 36 H 0.000000 37 H 1.772481 0.000000 38 H 3.983598 4.817062 0.000000 39 H 3.163221 4.704289 2.407401 0.000000 40 H 4.930432 6.132820 6.047528 4.950174 0.000000 41 H 4.514722 6.282272 4.762162 2.498808 4.299261 42 H 6.394127 7.165723 4.506831 5.344746 4.653664 43 H 6.815633 5.598449 6.651237 8.332749 9.348814 44 H 7.244731 8.326075 3.662510 4.640391 7.107550 45 H 8.029728 6.787001 7.413184 9.288014 11.167196 46 H 5.481810 4.844463 4.479457 6.044747 9.511720 47 H 9.752268 8.560878 8.796007 10.735103 13.275572 48 H 7.807998 7.138603 6.533320 8.109253 11.938882 41 42 43 44 45 41 H 0.000000 42 H 6.218089 0.000000 43 H 10.473563 7.597162 0.000000 44 H 5.767164 4.166404 9.282643 0.000000 45 H 11.637831 9.135664 2.245772 10.002303 0.000000 46 H 8.498276 8.099104 4.796290 7.575357 4.297043 47 H 13.190180 11.061430 4.697099 11.206977 2.451701 48 H 10.539921 10.243123 6.345127 9.119972 4.958751 46 47 48 46 H 0.000000 47 H 4.956612 0.000000 48 H 2.479310 4.305305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760719 0.0623014 0.0596291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2909739931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000008 -0.000398 0.000038 Rot= 1.000000 -0.000148 -0.000023 0.000051 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2049. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2404 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2049. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1626 990. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107103 A.U. after 8 cycles NFock= 8 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 -0.000020719 -0.000006222 -0.000014168 2 9 0.000002617 -0.000006249 0.000006774 3 9 0.000012872 0.000002931 0.000005177 4 8 0.000003922 -0.000008560 -0.000001178 5 7 -0.000008280 -0.000032529 0.000007423 6 7 0.000009147 -0.000007603 0.000008307 7 7 0.000022403 0.000018094 0.000018621 8 7 0.000024154 -0.000021752 -0.000003701 9 7 -0.000015007 -0.000002408 0.000005032 10 6 0.000013584 -0.000000327 0.000008342 11 6 0.000000337 -0.000006201 -0.000002916 12 6 -0.000007102 0.000011703 -0.000006719 13 6 -0.000010034 0.000004265 -0.000030093 14 6 -0.000000873 -0.000008971 -0.000017778 15 6 0.000009634 0.000011388 0.000008586 16 6 -0.000014220 -0.000005088 0.000007329 17 6 -0.000000903 0.000001340 0.000001599 18 6 -0.000023609 -0.000005073 -0.000011417 19 6 0.000016142 0.000001825 0.000009767 20 6 -0.000005002 -0.000003162 0.000010320 21 6 0.000005577 0.000019454 0.000004490 22 6 0.000019915 0.000003455 0.000008518 23 6 -0.000013636 0.000004627 -0.000023932 24 6 0.000013834 -0.000001203 0.000004532 25 6 -0.000036036 0.000008189 0.000000389 26 6 0.000006801 0.000003621 -0.000005370 27 6 -0.000005723 0.000005970 -0.000015718 28 6 -0.000021351 -0.000007980 0.000009928 29 6 -0.000001559 -0.000003442 0.000019484 30 6 0.000005202 0.000005233 -0.000016605 31 6 0.000017166 0.000007835 -0.000003893 32 1 0.000003968 -0.000004542 0.000001900 33 1 0.000001037 -0.000001201 0.000000002 34 1 -0.000000706 -0.000003675 0.000000719 35 1 -0.000000344 0.000005745 0.000002493 36 1 0.000000655 0.000004397 -0.000000541 37 1 -0.000001964 0.000002313 -0.000004288 38 1 -0.000007906 0.000006750 0.000000332 39 1 0.000009872 0.000004504 0.000007133 40 1 -0.000001457 -0.000002396 -0.000000957 41 1 -0.000003410 0.000002948 -0.000000277 42 1 -0.000003438 0.000002299 0.000004763 43 1 0.000010876 0.000000038 -0.000001767 44 1 0.000000567 0.000001300 0.000004678 45 1 -0.000004625 -0.000006891 0.000001931 46 1 -0.000006302 0.000000667 -0.000001167 47 1 0.000004825 0.000000008 -0.000000385 48 1 -0.000000900 0.000004578 -0.000005702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036036 RMS 0.000010177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022003 RMS 0.000005638 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 DE= -3.82D-08 DEPred=-1.06D-07 R= 3.60D-01 Trust test= 3.60D-01 RLast= 2.50D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 1 1 1 0 -1 -1 0 0 -1 -1 1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00072 0.00228 0.00335 0.00472 Eigenvalues --- 0.00564 0.01005 0.01088 0.01428 0.01509 Eigenvalues --- 0.01605 0.01813 0.01885 0.01996 0.02066 Eigenvalues --- 0.02105 0.02127 0.02138 0.02167 0.02182 Eigenvalues --- 0.02183 0.02204 0.02209 0.02216 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02285 0.02305 Eigenvalues --- 0.02512 0.02539 0.02789 0.03038 0.03900 Eigenvalues --- 0.04836 0.04897 0.04989 0.05400 0.05603 Eigenvalues --- 0.05689 0.05884 0.06087 0.06227 0.06816 Eigenvalues --- 0.06956 0.08200 0.08903 0.09305 0.12521 Eigenvalues --- 0.14425 0.15196 0.15626 0.15740 0.15858 Eigenvalues --- 0.15994 0.15998 0.16004 0.16009 0.16018 Eigenvalues --- 0.16025 0.16075 0.16134 0.16418 0.17147 Eigenvalues --- 0.18319 0.18903 0.19412 0.21278 0.21937 Eigenvalues --- 0.22292 0.22676 0.23068 0.23483 0.23994 Eigenvalues --- 0.24228 0.24405 0.24819 0.24928 0.24962 Eigenvalues --- 0.25113 0.25775 0.26100 0.26428 0.27597 Eigenvalues --- 0.27917 0.28716 0.29252 0.29813 0.31376 Eigenvalues --- 0.32038 0.33576 0.33902 0.34415 0.34432 Eigenvalues --- 0.34488 0.34640 0.34659 0.34875 0.35052 Eigenvalues --- 0.35404 0.35447 0.35474 0.35491 0.35568 Eigenvalues --- 0.35616 0.35681 0.35875 0.36290 0.36406 Eigenvalues --- 0.38269 0.41018 0.41912 0.42345 0.42689 Eigenvalues --- 0.43148 0.43872 0.44630 0.46023 0.46294 Eigenvalues --- 0.46497 0.47061 0.47403 0.47543 0.47750 Eigenvalues --- 0.48379 0.48521 0.49767 0.51191 0.52476 Eigenvalues --- 0.52940 0.54903 0.56179 0.57144 0.61631 Eigenvalues --- 0.64127 0.65905 1.26695 Eigenvalue 1 is 9.55D-06 Eigenvector: D90 D92 D89 D91 D15 1 -0.28714 -0.28453 -0.26701 -0.26440 -0.24336 D14 D13 D64 D8 D68 1 -0.23685 -0.22211 -0.21820 -0.21100 -0.20385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.49735926D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10126 -1.24470 0.02049 -0.76546 -0.19643 RFO-DIIS coefs: 2.08484 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00728456 RMS(Int)= 0.00002427 Iteration 2 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30135 -0.00001 0.00000 -0.00005 -0.00005 3.30130 R2 3.23222 0.00002 0.00011 0.00002 0.00012 3.23234 R3 2.55171 0.00001 0.00000 0.00002 0.00002 2.55173 R4 2.53096 -0.00001 -0.00005 0.00001 -0.00004 2.53093 R5 2.65403 -0.00000 0.00003 -0.00002 0.00001 2.65403 R6 1.84543 0.00001 0.00002 -0.00000 0.00002 1.84545 R7 2.55028 0.00001 0.00003 0.00000 0.00003 2.55031 R8 2.73663 -0.00000 -0.00003 0.00001 -0.00002 2.73660 R9 2.53374 0.00000 0.00002 -0.00001 0.00002 2.53376 R10 2.45371 -0.00001 0.00001 -0.00003 -0.00003 2.45368 R11 2.60138 -0.00002 -0.00009 -0.00001 -0.00010 2.60128 R12 2.49963 0.00001 0.00002 0.00001 0.00003 2.49966 R13 2.50130 -0.00001 0.00000 -0.00003 -0.00003 2.50127 R14 2.55605 -0.00002 -0.00002 -0.00004 -0.00006 2.55599 R15 2.19714 -0.00002 0.00001 -0.00002 -0.00002 2.19713 R16 2.94784 0.00000 0.00003 -0.00003 -0.00000 2.94784 R17 2.92112 0.00001 0.00006 -0.00003 0.00002 2.92114 R18 2.89767 0.00001 0.00005 -0.00001 0.00003 2.89771 R19 2.89042 0.00001 0.00007 -0.00002 0.00004 2.89046 R20 2.84344 0.00000 0.00001 -0.00000 0.00000 2.84344 R21 2.06799 0.00000 -0.00003 0.00004 0.00000 2.06799 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00001 0.00002 0.00001 2.05970 R24 2.63648 0.00001 0.00005 -0.00001 0.00004 2.63652 R25 2.63859 -0.00001 0.00000 -0.00004 -0.00004 2.63855 R26 2.06171 -0.00000 0.00000 -0.00001 -0.00001 2.06170 R27 2.06546 -0.00000 -0.00002 0.00002 -0.00000 2.06546 R28 2.06552 -0.00000 -0.00002 0.00001 -0.00001 2.06551 R29 2.61659 -0.00001 -0.00006 0.00002 -0.00003 2.61655 R30 2.62893 0.00000 0.00001 0.00001 0.00001 2.62894 R31 2.04876 0.00000 0.00001 0.00000 0.00001 2.04877 R32 2.59451 0.00000 -0.00001 0.00002 0.00001 2.59452 R33 2.77724 -0.00001 -0.00008 0.00007 -0.00001 2.77723 R34 2.62010 0.00001 0.00007 -0.00003 0.00004 2.62014 R35 2.04740 0.00000 0.00001 -0.00001 0.00000 2.04741 R36 2.61855 -0.00001 -0.00001 -0.00001 -0.00003 2.61852 R37 2.04869 0.00000 0.00002 -0.00001 0.00000 2.04869 R38 2.04318 0.00000 -0.00001 0.00001 0.00000 2.04318 R39 2.04206 0.00001 0.00008 -0.00005 0.00003 2.04209 R40 2.65120 -0.00001 -0.00005 0.00001 -0.00004 2.65116 R41 2.65008 0.00000 0.00006 -0.00005 0.00001 2.65009 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61612 -0.00001 -0.00001 -0.00001 -0.00002 2.61609 R44 2.05014 0.00000 -0.00001 0.00003 0.00001 2.05015 R45 2.61785 -0.00000 -0.00003 0.00003 -0.00001 2.61784 R46 2.04857 0.00001 0.00006 -0.00003 0.00003 2.04861 R47 2.65013 0.00001 0.00007 -0.00004 0.00003 2.65016 R48 2.04978 0.00000 0.00001 0.00000 0.00001 2.04979 R49 2.64787 0.00000 0.00006 -0.00006 0.00000 2.64788 R50 2.05003 0.00001 0.00003 -0.00000 0.00002 2.05005 R51 2.69909 0.00000 -0.00003 0.00004 0.00001 2.69910 A1 1.56376 -0.00000 0.00003 -0.00002 0.00001 1.56377 A2 1.86925 -0.00001 -0.00004 0.00001 -0.00003 1.86922 A3 2.09780 -0.00000 0.00003 -0.00005 -0.00002 2.09777 A4 1.91102 -0.00001 -0.00003 -0.00002 -0.00005 1.91097 A5 2.27367 0.00001 -0.00000 0.00007 0.00007 2.27374 A6 1.95558 0.00000 -0.00004 0.00005 0.00001 1.95560 A7 1.79352 0.00001 0.00004 -0.00001 0.00003 1.79355 A8 1.79144 0.00002 0.00006 -0.00000 0.00005 1.79149 A9 1.87366 -0.00000 -0.00004 0.00004 0.00000 1.87366 A10 1.90487 0.00000 -0.00003 0.00002 -0.00001 1.90486 A11 1.93174 -0.00000 -0.00002 -0.00003 -0.00005 1.93168 A12 1.91959 0.00000 -0.00003 0.00008 0.00005 1.91964 A13 1.90867 0.00000 0.00008 -0.00008 -0.00000 1.90867 A14 1.92468 0.00000 0.00003 -0.00002 0.00001 1.92469 A15 1.94185 -0.00001 -0.00001 -0.00007 -0.00008 1.94177 A16 1.96979 -0.00000 -0.00014 0.00007 -0.00007 1.96972 A17 1.85520 0.00001 0.00007 0.00001 0.00008 1.85528 A18 1.92038 0.00001 -0.00002 0.00005 0.00003 1.92041 A19 1.90032 0.00000 0.00006 -0.00002 0.00004 1.90036 A20 1.87273 -0.00000 0.00006 -0.00005 0.00001 1.87274 A21 1.94428 0.00001 -0.00005 0.00008 0.00002 1.94431 A22 1.89317 -0.00000 0.00006 -0.00004 0.00002 1.89319 A23 1.87750 -0.00000 0.00000 0.00002 0.00003 1.87753 A24 1.89632 -0.00000 -0.00005 0.00001 -0.00005 1.89627 A25 1.94589 -0.00000 0.00004 -0.00007 -0.00003 1.94586 A26 1.90574 0.00000 0.00000 0.00001 0.00001 1.90575 A27 2.14681 -0.00000 -0.00001 -0.00001 -0.00002 2.14679 A28 2.10652 -0.00001 -0.00001 -0.00001 -0.00002 2.10650 A29 2.02985 0.00001 0.00002 0.00002 0.00004 2.02989 A30 1.92547 -0.00001 -0.00002 -0.00009 -0.00011 1.92536 A31 1.93066 -0.00000 -0.00001 -0.00001 -0.00002 1.93063 A32 1.92000 0.00000 -0.00003 0.00005 0.00002 1.92002 A33 1.89949 0.00000 0.00002 0.00002 0.00003 1.89952 A34 1.89635 0.00000 0.00004 0.00002 0.00005 1.89640 A35 1.89112 0.00000 0.00000 0.00002 0.00003 1.89115 A36 1.98259 0.00000 -0.00000 0.00001 0.00001 1.98259 A37 2.10878 0.00001 0.00019 -0.00009 0.00010 2.10888 A38 2.19154 -0.00001 -0.00020 0.00008 -0.00011 2.19143 A39 2.08242 0.00000 -0.00000 0.00002 0.00001 2.08244 A40 2.04280 0.00000 0.00003 -0.00000 0.00003 2.04283 A41 2.15797 -0.00001 -0.00003 -0.00002 -0.00004 2.15792 A42 2.13398 -0.00000 0.00001 -0.00002 -0.00001 2.13397 A43 2.05670 -0.00001 -0.00005 -0.00005 -0.00010 2.05660 A44 2.09248 0.00001 0.00004 0.00007 0.00011 2.09259 A45 2.00043 0.00001 0.00014 -0.00008 0.00006 2.00049 A46 2.07768 -0.00001 -0.00019 0.00003 -0.00016 2.07751 A47 2.20508 -0.00000 0.00005 0.00005 0.00010 2.20518 A48 2.04860 0.00000 0.00001 0.00000 0.00002 2.04861 A49 2.11049 0.00000 0.00006 -0.00004 0.00002 2.11051 A50 2.12409 -0.00000 -0.00007 0.00004 -0.00003 2.12406 A51 2.06652 -0.00000 -0.00001 0.00001 -0.00000 2.06651 A52 2.12149 0.00000 0.00002 0.00000 0.00003 2.12152 A53 2.09518 -0.00000 -0.00001 -0.00002 -0.00002 2.09515 A54 1.92681 0.00000 -0.00001 0.00002 0.00001 1.92681 A55 2.14382 0.00001 0.00002 0.00004 0.00006 2.14388 A56 2.21253 -0.00001 -0.00000 -0.00006 -0.00007 2.21246 A57 1.92238 -0.00002 -0.00012 0.00004 -0.00009 1.92230 A58 2.10607 0.00002 0.00020 -0.00003 0.00017 2.10624 A59 2.25472 -0.00000 -0.00008 -0.00000 -0.00008 2.25464 A60 2.06897 -0.00000 -0.00002 -0.00000 -0.00002 2.06895 A61 2.08476 0.00000 0.00002 0.00000 0.00002 2.08478 A62 2.12945 0.00000 0.00000 -0.00000 0.00000 2.12945 A63 2.12506 -0.00000 -0.00003 0.00008 0.00005 2.12511 A64 2.08570 -0.00001 -0.00015 0.00001 -0.00014 2.08556 A65 2.07243 0.00001 0.00017 -0.00009 0.00009 2.07252 A66 2.00196 -0.00001 -0.00005 0.00001 -0.00004 2.00192 A67 2.12298 0.00000 -0.00002 0.00003 0.00000 2.12298 A68 2.15824 0.00001 0.00008 -0.00004 0.00004 2.15828 A69 2.10959 -0.00000 -0.00008 0.00004 -0.00004 2.10955 A70 2.10209 -0.00000 -0.00006 -0.00000 -0.00006 2.10203 A71 2.07151 0.00001 0.00014 -0.00004 0.00010 2.07161 A72 2.11048 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D42 -3.06527 -0.00000 0.00014 -0.00023 -0.00010 -3.06537 D43 1.13340 -0.00000 0.00013 -0.00023 -0.00011 1.13330 D44 -0.96765 -0.00000 0.00013 -0.00020 -0.00007 -0.96772 D45 -0.95886 -0.00000 0.00024 -0.00030 -0.00006 -0.95892 D46 -3.04337 0.00000 0.00023 -0.00030 -0.00007 -3.04344 D47 1.13877 0.00000 0.00024 -0.00027 -0.00003 1.13873 D48 -3.09571 -0.00000 0.00019 -0.00018 0.00001 -3.09570 D49 0.04987 -0.00000 0.00008 -0.00008 0.00000 0.04988 D50 1.12680 0.00000 0.00020 -0.00016 0.00004 1.12683 D51 -2.01081 0.00000 0.00009 -0.00006 0.00004 -2.01077 D52 -0.98614 -0.00000 0.00016 -0.00019 -0.00003 -0.98617 D53 2.15944 -0.00000 0.00006 -0.00009 -0.00003 2.15940 D54 1.12680 -0.00000 0.00009 0.00001 0.00010 1.12689 D55 -0.97585 -0.00000 0.00008 0.00006 0.00014 -0.97570 D56 -3.06452 -0.00000 0.00010 0.00001 0.00011 -3.06440 D57 -1.06955 0.00000 0.00029 -0.00007 0.00022 -1.06933 D58 3.11099 0.00000 0.00029 -0.00002 0.00027 3.11126 D59 1.02232 0.00000 0.00031 -0.00008 0.00024 1.02256 D60 -3.11743 -0.00000 0.00019 -0.00002 0.00017 -3.11725 D61 1.06312 0.00000 0.00019 0.00003 0.00022 1.06334 D62 -1.02555 0.00000 0.00021 -0.00003 0.00019 -1.02537 D63 1.91738 0.00000 0.00139 -0.00032 0.00108 1.91846 D64 -1.25149 0.00000 0.00105 -0.00014 0.00091 -1.25058 D65 -2.18540 -0.00000 0.00126 -0.00032 0.00094 -2.18446 D66 0.92891 -0.00001 0.00091 -0.00014 0.00077 0.92969 D67 -0.12045 -0.00000 0.00135 -0.00034 0.00101 -0.11944 D68 2.99386 -0.00000 0.00101 -0.00017 0.00084 2.99471 D69 -0.00177 -0.00000 -0.00000 -0.00001 -0.00001 -0.00178 D70 3.14075 -0.00000 -0.00004 0.00002 -0.00002 3.14072 D71 3.13600 -0.00000 0.00010 -0.00011 -0.00001 3.13599 D72 -0.00467 -0.00000 0.00006 -0.00008 -0.00002 -0.00469 D73 -3.14147 0.00000 0.00003 -0.00003 -0.00000 -3.14147 D74 0.00843 -0.00000 0.00003 -0.00004 -0.00000 0.00843 D75 0.00385 0.00000 -0.00007 0.00007 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00006 0.00006 -0.00001 -3.12944 D77 -3.13861 0.00000 -0.00005 0.00006 0.00001 -3.13860 D78 0.00302 0.00000 -0.00005 0.00004 -0.00001 0.00301 D79 0.00208 0.00000 -0.00001 0.00003 0.00002 0.00210 D80 -3.13948 -0.00000 -0.00001 0.00001 0.00000 -3.13947 D81 -0.00057 0.00000 0.00004 -0.00001 0.00003 -0.00055 D82 -3.14085 -0.00000 0.00004 -0.00004 -0.00000 -3.14085 D83 3.13254 0.00000 0.00003 -0.00000 0.00003 3.13257 D84 -0.00773 0.00000 0.00003 -0.00003 -0.00000 -0.00773 D85 0.00019 0.00000 0.00007 0.00016 0.00023 0.00042 D86 3.13767 0.00000 0.00144 0.00008 0.00153 3.13919 D87 -3.13968 -0.00000 -0.00091 0.00020 -0.00071 -3.14040 D88 -0.00220 -0.00000 0.00046 0.00012 0.00058 -0.00162 D89 -3.12604 0.00000 0.01124 0.00013 0.01137 -3.11467 D90 0.01569 0.00000 0.01145 0.00003 0.01147 0.02717 D91 0.01376 0.00000 0.01226 0.00009 0.01235 0.02611 D92 -3.12769 0.00000 0.01247 -0.00002 0.01245 -3.11523 D93 -3.14147 0.00000 -0.00001 0.00001 -0.00000 -3.14147 D94 0.00154 0.00000 -0.00003 0.00003 0.00000 0.00155 D95 0.00008 0.00000 -0.00001 0.00003 0.00002 0.00010 D96 -3.14009 0.00000 -0.00003 0.00005 0.00002 -3.14006 D97 3.14077 -0.00000 -0.00001 -0.00002 -0.00002 3.14074 D98 -0.00226 -0.00000 0.00001 -0.00004 -0.00003 -0.00229 D99 -0.00212 0.00000 -0.00001 0.00001 0.00001 -0.00212 D100 3.13804 0.00000 0.00001 -0.00001 0.00000 3.13804 D101 3.14156 0.00000 0.00082 -0.00006 0.00076 -3.14087 D102 0.00092 0.00000 0.00171 -0.00002 0.00169 0.00262 D103 -0.00017 -0.00000 0.00062 0.00004 0.00066 0.00048 D104 -3.14081 0.00000 0.00151 0.00008 0.00159 -3.13922 D105 -3.14134 -0.00000 -0.00074 0.00008 -0.00067 3.14117 D106 0.00113 -0.00000 -0.00055 0.00004 -0.00051 0.00062 D107 0.00039 -0.00000 -0.00054 -0.00002 -0.00057 -0.00018 D108 -3.14032 0.00000 -0.00035 -0.00006 -0.00041 -3.14073 D109 -0.00019 0.00000 -0.00025 -0.00003 -0.00029 -0.00047 D110 -3.14122 0.00000 0.00010 0.00002 0.00012 -3.14110 D111 3.14047 -0.00000 -0.00113 -0.00008 -0.00121 3.13926 D112 -0.00057 -0.00000 -0.00078 -0.00002 -0.00080 -0.00137 D113 -0.00024 0.00000 0.00010 0.00001 0.00011 -0.00013 D114 3.14158 0.00000 0.00031 -0.00003 0.00027 -3.14133 D115 3.14046 -0.00000 -0.00009 0.00004 -0.00005 3.14041 D116 -0.00090 -0.00000 0.00011 -0.00000 0.00011 -0.00080 D117 0.00034 -0.00000 -0.00020 0.00002 -0.00018 0.00016 D118 -3.14124 -0.00000 -0.00005 0.00005 -0.00000 -3.14124 D119 3.14138 -0.00000 -0.00055 -0.00004 -0.00059 3.14079 D120 -0.00021 -0.00000 -0.00040 -0.00001 -0.00041 -0.00061 D121 -0.00013 0.00000 0.00027 -0.00000 0.00027 0.00014 D122 3.14145 0.00000 0.00012 -0.00003 0.00009 3.14154 D123 3.14124 -0.00000 0.00007 0.00004 0.00011 3.14135 D124 -0.00036 -0.00000 -0.00008 0.00001 -0.00007 -0.00044 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.048771 0.000006 NO RMS Displacement 0.007286 0.000004 NO Predicted change in Energy=-1.611364D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750802 -1.701202 2.561803 2 9 0 -3.564357 -1.135650 1.728469 3 9 0 -6.998672 -1.093428 -1.443775 4 8 0 -0.864674 0.295881 -1.249939 5 7 0 -2.135614 2.032228 0.741467 6 7 0 1.550955 -1.019933 0.227431 7 7 0 -1.833507 2.739726 -0.367364 8 7 0 -3.515083 3.730363 0.757542 9 7 0 8.659018 0.912788 -1.677841 10 6 0 -1.554913 -0.207149 -0.135030 11 6 0 -0.884146 -1.560166 0.255867 12 6 0 -1.434189 0.799095 1.032190 13 6 0 -3.029898 -0.450892 -0.476103 14 6 0 -0.801868 -2.505306 -0.943931 15 6 0 0.479725 -1.381641 0.865836 16 6 0 -3.962338 -0.898946 0.460031 17 6 0 -3.507701 -0.232899 -1.769826 18 6 0 2.651020 -0.965673 1.053125 19 6 0 -5.296994 -1.122388 0.166872 20 6 0 -4.838792 -0.443273 -2.115241 21 6 0 -3.139709 2.633296 1.395894 22 6 0 2.402328 -1.304236 2.360239 23 6 0 -5.712337 -0.885003 -1.134502 24 6 0 3.947789 -0.566678 0.488283 25 6 0 -2.690621 3.745844 -0.314595 26 6 0 5.111785 -0.522846 1.270215 27 6 0 4.032598 -0.218651 -0.867562 28 6 0 6.323751 -0.143394 0.719165 29 6 0 5.239690 0.162330 -1.430450 30 6 0 6.394679 0.202206 -0.638137 31 6 0 7.642901 0.593935 -1.211321 32 1 0 -1.525405 -2.011681 1.019074 33 1 0 -0.377034 1.030109 1.186578 34 1 0 -1.850557 0.393109 1.954032 35 1 0 -0.146998 -2.088270 -1.710431 36 1 0 -1.792927 -2.666086 -1.375890 37 1 0 -0.401698 -3.473081 -0.630922 38 1 0 -1.066678 1.249666 -1.306353 39 1 0 -2.801557 0.104538 -2.520098 40 1 0 -5.984072 -1.469090 0.929477 41 1 0 -5.197252 -0.270929 -3.123767 42 1 0 -3.552393 2.247814 2.317904 43 1 0 3.084946 -1.343536 3.197042 44 1 0 -2.711915 4.513465 -1.076096 45 1 0 5.077984 -0.788584 2.321514 46 1 0 3.133656 -0.251364 -1.472585 47 1 0 7.217653 -0.113443 1.332859 48 1 0 5.294216 0.429839 -2.480376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431128 0.000000 3 F 8.744621 4.675407 0.000000 4 O 4.596464 4.267140 6.292351 0.000000 5 N 5.058016 3.612607 6.180157 2.931874 0.000000 6 N 2.560013 5.332253 8.711743 3.122380 4.813597 7 N 5.914433 4.733592 6.521553 2.773076 1.349566 8 N 7.138280 4.962178 6.344301 4.780200 2.187888 9 N 9.345984 12.853402 15.787430 9.553240 11.118916 10 C 3.849861 2.893546 5.668581 1.404454 2.473918 11 C 2.830245 3.087442 6.363494 2.390134 3.835007 12 C 3.655871 2.960685 6.377736 2.405346 1.448149 13 C 5.008577 2.369531 4.135264 2.417579 2.906563 14 C 3.917593 4.080321 6.375236 2.818552 5.020823 15 C 1.746971 4.142372 7.832228 3.016288 4.302321 16 C 5.222523 1.350315 3.589099 3.734586 3.465243 17 C 6.249302 3.613341 3.610221 2.745083 3.649660 18 C 2.535338 6.254270 9.968319 4.388135 5.656537 19 C 6.530433 2.332550 2.343232 4.864596 4.502897 20 C 7.395991 4.108244 2.353434 4.133849 4.647155 21 C 5.939974 3.807346 6.069908 4.199967 1.340807 22 C 1.710482 6.002407 10.143657 5.125141 5.860490 23 C 7.490062 3.587931 1.339309 4.990757 4.982213 24 C 3.975847 7.635060 11.128132 5.188953 6.620137 25 C 7.056017 5.363442 6.576694 4.013875 2.088008 26 C 4.698393 8.709820 12.423948 6.537550 7.702778 27 C 4.972795 8.080470 11.080893 4.939052 6.760346 28 C 6.072878 9.988891 13.530256 7.466177 8.734683 29 C 6.289750 9.443239 12.302626 6.108493 7.912576 30 C 6.761355 10.323424 13.479969 7.285691 8.832791 31 C 8.185667 11.714797 14.740315 8.512883 10.074792 32 H 2.767224 2.329806 6.071694 3.303003 4.099100 33 H 3.259344 3.891425 7.434666 2.591042 2.072431 34 H 3.394495 2.307616 6.344917 3.353633 2.058710 35 H 4.382676 4.940836 6.928655 2.532052 5.190848 36 H 4.786124 3.888090 5.438533 3.106569 5.164765 37 H 3.829007 4.586144 7.059996 3.847415 5.932819 38 H 5.193601 4.597638 6.379462 0.976572 2.438975 39 H 6.457993 4.491130 4.495483 2.324098 3.846722 40 H 6.933750 2.569939 2.608230 5.837226 5.206266 41 H 8.351690 5.192136 2.596919 4.754338 5.442260 42 H 5.845657 3.434445 6.098440 4.874770 2.130468 43 H 2.445339 6.812721 11.103112 6.169509 6.684302 44 H 7.990420 6.364334 7.067441 4.607660 3.129248 45 H 4.428896 8.669615 12.653694 7.017588 7.905033 46 H 4.904723 7.476101 10.167299 4.041744 6.154838 47 H 6.771370 10.837581 14.518057 8.494847 9.614430 48 H 7.113896 9.931740 12.430205 6.282026 8.255320 6 7 8 9 10 6 N 0.000000 7 N 5.093466 0.000000 8 N 6.964989 2.252659 0.000000 9 N 7.608550 10.730710 12.731008 0.000000 10 C 3.230854 2.969118 4.488090 10.390328 0.000000 11 C 2.494470 4.447333 5.929857 10.046229 1.559931 12 C 3.587142 2.425748 3.605257 10.451317 1.545803 13 C 4.669367 3.409284 4.386363 11.829394 1.533402 14 C 3.018973 5.376529 7.010001 10.086146 2.550083 15 C 1.298433 4.884413 6.488667 8.867668 2.553609 16 C 5.519524 4.296095 4.660370 12.928708 2.574563 17 C 5.495313 3.688675 4.700542 12.220888 2.546880 18 C 1.376538 5.988218 7.756349 6.861694 4.435871 19 C 6.848983 5.215081 5.203200 14.223754 3.864191 20 C 6.830045 4.713628 5.236823 13.572807 3.841984 21 C 6.059185 2.196946 1.323615 12.313325 3.594918 22 C 2.313987 6.460321 7.932943 7.769650 4.805178 23 C 7.391109 5.363999 5.450629 14.493555 4.329273 24 C 2.453222 6.714747 8.615772 5.392271 5.549551 25 C 6.402921 1.322764 1.352573 11.777052 4.116823 26 C 3.743528 7.846217 9.632003 4.830625 6.820502 27 C 2.828359 6.588883 8.671976 4.831197 5.635337 28 C 4.877469 8.719735 10.574030 3.509221 7.925091 29 C 4.213440 7.602844 9.703825 3.509443 6.926851 30 C 5.069960 8.614834 10.611277 2.590973 7.976008 31 C 6.464239 9.752897 11.756454 1.162670 9.295156 32 H 3.327801 4.959133 6.082621 10.933817 2.142233 33 H 2.973176 2.731087 4.162066 9.479921 2.159828 34 H 4.067939 3.300876 3.916567 11.131565 2.193604 35 H 2.789211 5.287502 7.161799 9.303404 2.828909 36 H 4.057340 5.499234 6.959304 11.051818 2.764554 37 H 3.250778 6.381105 7.969354 10.120694 3.498875 38 H 3.788876 1.920939 4.050705 9.738616 1.932015 39 H 5.268559 3.537739 4.939498 11.519872 2.709209 40 H 7.580979 6.051703 5.758453 15.062919 4.726851 41 H 7.571647 5.289289 5.822764 13.981706 4.712032 42 H 6.410337 3.226021 2.152690 12.917695 4.004205 43 H 3.358041 7.319099 8.675022 7.741173 5.824292 44 H 7.105613 2.102392 2.149548 11.942575 4.950601 45 H 4.108362 8.212658 9.834007 5.631458 7.097042 46 H 2.446568 5.902613 8.064325 5.650399 4.875827 47 H 5.844242 9.641309 11.414792 3.492134 8.895022 48 H 4.842113 7.784911 9.948936 3.492734 7.267529 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523989 2.526599 0.000000 14 C 1.529566 3.901788 3.066529 0.000000 15 C 1.504685 2.906261 3.870987 2.486032 0.000000 16 C 3.155021 3.098749 1.395186 3.813145 4.486601 17 C 3.570449 3.635349 1.396258 3.628701 4.915881 18 C 3.672389 4.450144 5.905622 4.275644 2.218700 19 C 4.435402 4.400242 2.450316 4.832443 5.824623 20 C 4.744346 4.800117 2.441092 4.681955 6.168790 21 C 4.896156 2.530883 3.609522 6.111097 5.431480 22 C 3.910857 4.572372 6.187254 4.756783 2.436317 23 C 5.069556 5.082646 2.795966 5.174400 6.526073 24 C 4.938485 5.579146 7.044967 5.326233 3.582483 25 C 5.634050 3.475023 4.213525 6.560513 6.142932 26 C 6.168965 6.682362 8.327173 6.618450 4.728323 27 C 5.218825 5.876277 7.077149 5.348522 4.120695 28 C 7.360412 7.821247 9.434722 7.688885 5.975568 29 C 6.581187 7.142180 8.347030 6.622190 5.505819 30 C 7.542314 8.027294 9.448568 7.695090 6.305330 31 C 8.916464 9.352487 10.748993 8.999495 7.715477 32 H 1.094333 2.812286 2.633460 2.149549 2.107363 33 H 2.798734 1.093060 3.463461 4.149543 2.579428 34 H 2.762788 1.089945 2.829971 4.230691 3.124759 35 H 2.165319 4.185177 3.537751 1.091007 2.743949 36 H 2.170616 4.234977 2.691988 1.092995 3.440942 37 H 2.162959 4.699305 4.008120 1.093023 2.718696 38 H 3.220094 2.409744 2.726802 3.781704 3.746137 39 H 3.762138 3.869219 2.130389 3.646141 4.943691 40 H 5.145025 5.084943 3.426299 5.607017 6.464701 41 H 5.629115 5.707677 3.426359 5.391060 7.026996 42 H 5.086478 2.870302 3.919502 6.387261 5.615997 43 H 4.944809 5.449774 7.188889 5.796955 3.496163 44 H 6.481038 4.458026 5.010583 7.275225 6.979251 45 H 6.356826 6.825796 8.583615 6.941392 4.859497 46 H 4.565440 5.314374 6.246774 4.565969 3.713366 47 H 8.300125 8.705028 10.411461 8.672802 6.872126 48 H 7.044097 7.599073 8.607188 6.938154 6.136605 16 17 18 19 20 16 C 0.000000 17 C 2.371197 0.000000 18 C 6.640234 6.814386 0.000000 19 C 1.384621 2.782725 7.998808 0.000000 20 C 2.758231 1.391176 8.149155 2.424704 0.000000 21 C 3.745569 4.286290 6.826611 4.502170 4.967920 22 C 6.654624 7.289283 1.372960 8.007714 8.555992 23 C 2.367537 2.385225 8.645112 1.386520 1.385661 24 C 7.917153 7.797102 1.469645 9.267045 9.165019 25 C 4.877641 4.314594 7.252736 5.542984 5.040403 26 C 9.117980 9.144477 2.509699 10.484250 10.511024 27 C 8.132915 7.594103 2.481097 9.430169 8.961513 28 C 10.317055 10.142018 3.778443 11.674980 11.520683 29 C 9.453970 8.762890 3.760552 10.734228 10.119856 30 C 10.473123 9.976330 4.270749 11.793973 11.348539 31 C 11.819631 11.195156 5.699033 13.125779 12.557290 32 H 2.736667 3.856361 4.305557 3.967615 4.823107 33 H 4.135641 4.487382 3.629059 5.466173 5.742834 34 H 2.891550 4.123728 4.787705 4.167565 5.117427 35 H 4.547770 3.839304 4.089788 5.565937 4.988268 36 H 3.346600 3.002671 5.342301 4.128148 3.842503 37 H 4.527086 4.630673 4.294437 5.488730 5.574114 38 H 4.015158 2.893337 4.929112 5.068787 4.212978 39 H 3.351949 1.084164 6.606351 3.866828 2.148099 40 H 2.152406 3.866111 8.650637 1.083441 3.410905 41 H 3.842269 2.165452 8.917649 3.400476 1.084122 42 H 3.677206 4.781786 7.099895 4.362205 5.343178 43 H 7.573183 8.328643 2.219787 8.915591 9.582090 44 H 5.763457 4.862357 7.957111 6.323800 5.492966 45 H 9.230640 9.526901 2.744144 10.601607 10.869521 46 H 7.382919 6.648031 2.668781 8.632633 8.000610 47 H 11.241488 11.165758 4.653890 12.609278 12.544164 48 H 9.802829 8.855386 4.628128 11.026834 10.177107 21 22 23 24 25 21 C 0.000000 22 C 6.866462 0.000000 23 C 5.039816 8.845156 0.000000 24 C 7.829191 2.537058 9.800654 0.000000 25 C 2.089311 7.654815 5.589970 7.956818 0.000000 26 C 8.835394 3.023223 11.093938 1.402935 9.033874 27 C 8.043558 3.775576 9.771338 1.402366 7.824620 28 C 9.885598 4.406613 12.200553 2.424391 9.871866 29 C 9.181951 4.956890 11.005971 2.425283 8.773627 30 C 10.047489 5.215217 12.165864 2.801298 9.757291 31 C 11.279240 6.619872 13.437096 4.229602 10.840679 32 H 4.931914 4.210261 4.841249 5.685563 6.023744 33 H 3.200999 3.814643 6.125401 4.662772 3.870584 34 H 2.644214 4.597067 5.107442 6.057263 4.134394 35 H 6.395214 4.866634 5.722984 4.890487 6.515770 36 H 6.130258 5.780438 4.311879 6.390499 6.560873 37 H 6.992319 4.638264 5.929134 5.349564 7.579717 38 H 3.676144 5.656883 5.115515 5.627140 3.138739 39 H 4.673752 7.272053 3.372196 7.419876 4.258598 40 H 5.013732 8.509170 2.162177 9.982528 6.292064 41 H 5.752855 9.428450 2.144661 9.836979 5.505371 42 H 1.081206 6.933799 5.137997 8.217154 3.149095 43 H 7.603004 1.080625 9.816554 2.947098 8.461121 44 H 3.135089 8.474051 6.176520 8.520962 1.081471 45 H 8.949666 2.725166 11.330684 2.165022 9.373438 46 H 7.476934 4.041525 8.875100 2.146448 7.158269 47 H 10.715573 5.065654 13.185896 3.407454 10.760210 48 H 9.540011 5.899287 11.166217 3.408643 8.913144 26 27 28 29 30 26 C 0.000000 27 C 2.413974 0.000000 28 C 1.384378 2.787964 0.000000 29 C 2.789160 1.385301 2.426829 0.000000 30 C 2.411083 2.410224 1.402404 1.401196 0.000000 31 C 3.716419 3.716551 2.451650 2.451474 1.428304 32 H 6.806761 6.137244 8.074014 7.516183 8.389003 33 H 5.704893 5.022325 6.818805 6.256953 7.061948 34 H 7.055551 6.553409 8.284446 7.859999 8.645213 35 H 6.244165 4.655634 7.180255 5.844655 7.013532 36 H 7.698727 6.339171 8.754068 7.580279 8.706795 37 H 6.535801 5.505478 7.625038 6.758751 7.726482 38 H 6.924876 5.324576 7.788567 6.400623 7.564095 39 H 8.796651 7.038537 9.686359 8.114945 9.387336 40 H 11.141343 10.253128 12.380800 11.584629 12.589048 41 H 11.209228 9.501754 12.145695 10.582287 11.864868 42 H 9.156539 8.588524 10.286499 9.782644 10.576717 43 H 2.914494 4.322548 4.250891 5.322052 5.296437 44 H 9.595827 8.241655 10.322430 9.071161 10.085079 45 H 1.084892 3.404095 2.129725 3.873967 3.387460 46 H 3.392588 1.084076 3.871968 2.146695 3.396513 47 H 2.146210 3.872660 1.084703 3.409438 2.159108 48 H 3.873993 2.147880 3.409633 1.084840 2.157934 31 32 33 34 35 31 C 0.000000 32 H 9.788858 0.000000 33 H 8.382096 3.255657 0.000000 34 H 10.009273 2.600554 1.779334 0.000000 35 H 8.253839 3.058769 4.262612 4.742114 0.000000 36 H 9.984472 2.497132 4.715173 4.522209 1.776196 37 H 9.032887 2.474044 4.856195 4.871201 1.774236 38 H 8.734746 4.031678 2.595866 3.460964 3.485815 39 H 10.537510 4.316559 4.524869 4.583177 3.537040 40 H 13.947526 4.492454 6.144182 4.647950 6.436142 41 H 13.010572 5.803086 6.595929 6.117627 5.550253 42 H 11.854339 4.892744 3.584078 2.543341 6.828310 43 H 6.630416 5.142500 4.654188 5.377751 5.923123 44 H 11.072634 6.955219 4.764990 5.186613 7.110843 45 H 4.579420 6.840838 5.861139 7.038191 6.726530 46 H 4.595224 5.569015 4.586749 6.082716 3.767424 47 H 2.674710 8.952254 7.681692 9.103565 8.209729 48 H 2.674649 8.044527 6.780115 8.409109 6.044874 36 37 38 39 40 36 H 0.000000 37 H 1.772494 0.000000 38 H 3.983138 4.816922 0.000000 39 H 3.162737 4.704005 2.407135 0.000000 40 H 4.930843 6.133003 6.047424 4.950179 0.000000 41 H 4.514563 6.282149 4.762021 2.498949 4.299240 42 H 6.394236 7.165968 4.506698 5.344497 4.653619 43 H 6.815754 5.598657 6.651410 8.332679 9.349048 44 H 7.244334 8.325875 3.662268 4.640238 7.107763 45 H 8.025287 6.778666 7.421102 9.291181 11.170047 46 H 5.487391 4.856602 4.463578 6.037442 9.507140 47 H 9.749045 8.555589 8.800776 10.736730 13.277276 48 H 7.812314 7.148195 6.520078 8.102404 11.934522 41 42 43 44 45 41 H 0.000000 42 H 6.217830 0.000000 43 H 10.473678 7.597694 0.000000 44 H 5.767173 4.166391 9.282660 0.000000 45 H 11.640427 9.148942 2.246491 10.016887 0.000000 46 H 8.492986 8.081890 4.795898 7.551920 4.297000 47 H 13.191520 11.069768 4.697614 11.216402 2.451823 48 H 10.534512 10.226976 6.344983 9.096491 4.958776 46 47 48 46 H 0.000000 47 H 4.956670 0.000000 48 H 2.479456 4.305291 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760050 0.0623352 0.0596340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4000287174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000033 0.000343 -0.000032 Rot= 1.000000 0.000175 0.000021 -0.000044 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2516 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1629 993. Error on total polarization charges = 0.01058 SCF Done: E(RPBE1PBE) = -1793.75107103 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002139 -0.000000889 -0.000000794 2 9 0.000000624 -0.000002428 -0.000003159 3 9 -0.000001735 0.000000932 -0.000000700 4 8 0.000003138 0.000001779 -0.000000662 5 7 -0.000006425 0.000002535 -0.000001432 6 7 0.000000782 -0.000001682 -0.000002600 7 7 0.000005818 0.000000758 0.000000413 8 7 -0.000002692 -0.000000649 0.000007334 9 7 0.000002456 0.000003829 -0.000002568 10 6 -0.000001677 0.000001667 0.000001674 11 6 -0.000000670 -0.000004565 0.000001446 12 6 0.000000880 -0.000002507 0.000001665 13 6 -0.000001101 -0.000001252 0.000001546 14 6 0.000000038 0.000002095 -0.000003863 15 6 -0.000002234 0.000000008 -0.000002235 16 6 -0.000000798 -0.000000267 0.000001723 17 6 -0.000001704 0.000002251 -0.000001938 18 6 0.000000645 0.000002542 0.000001652 19 6 0.000000655 -0.000000788 0.000000674 20 6 -0.000000697 0.000002900 -0.000000400 21 6 0.000000356 -0.000001316 0.000008801 22 6 0.000000626 -0.000005483 -0.000003762 23 6 0.000001755 0.000001060 0.000000252 24 6 -0.000001175 -0.000001627 -0.000000653 25 6 0.000001279 -0.000005708 0.000005973 26 6 0.000001505 -0.000002639 0.000001170 27 6 0.000000557 0.000002648 -0.000004084 28 6 0.000002627 -0.000001612 0.000001516 29 6 -0.000001309 0.000002230 -0.000003043 30 6 0.000000002 0.000002443 -0.000002631 31 6 -0.000005093 -0.000000486 0.000004199 32 1 0.000000591 -0.000001137 -0.000002888 33 1 -0.000000423 -0.000000221 0.000002413 34 1 0.000000970 -0.000001926 0.000000317 35 1 -0.000000004 0.000000858 -0.000003271 36 1 0.000001107 0.000001708 -0.000002160 37 1 -0.000000243 0.000001232 -0.000003795 38 1 0.000000882 0.000003698 0.000000567 39 1 -0.000001571 0.000002435 0.000000853 40 1 -0.000000127 -0.000001643 -0.000000549 41 1 -0.000000532 0.000003344 -0.000000075 42 1 0.000000276 -0.000003226 0.000002920 43 1 -0.000000414 -0.000005645 -0.000001894 44 1 0.000000281 0.000000211 0.000005616 45 1 0.000003098 0.000001258 -0.000001228 46 1 -0.000000261 0.000001114 -0.000001827 47 1 -0.000000859 -0.000001230 0.000000161 48 1 -0.000001341 0.000003389 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008801 RMS 0.000002460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005679 RMS 0.000001528 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 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -3.59D-09 DEPred=-1.61D-08 R= 2.23D-01 Trust test= 2.23D-01 RLast= 2.43D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 1 1 1 0 -1 -1 0 0 -1 -1 1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00082 0.00190 0.00329 0.00411 Eigenvalues --- 0.00523 0.00951 0.01128 0.01422 0.01491 Eigenvalues --- 0.01568 0.01835 0.01881 0.01951 0.02058 Eigenvalues --- 0.02091 0.02126 0.02139 0.02167 0.02180 Eigenvalues --- 0.02186 0.02205 0.02213 0.02217 0.02234 Eigenvalues --- 0.02246 0.02269 0.02275 0.02282 0.02290 Eigenvalues --- 0.02486 0.02526 0.02824 0.03147 0.03945 Eigenvalues --- 0.04855 0.04900 0.05121 0.05362 0.05603 Eigenvalues --- 0.05697 0.05881 0.05991 0.06291 0.06816 Eigenvalues --- 0.06907 0.08179 0.08973 0.09327 0.12546 Eigenvalues --- 0.13831 0.15058 0.15617 0.15753 0.15930 Eigenvalues --- 0.15986 0.15997 0.16006 0.16008 0.16019 Eigenvalues --- 0.16073 0.16082 0.16192 0.16302 0.16745 Eigenvalues --- 0.18021 0.18710 0.19161 0.21020 0.21942 Eigenvalues --- 0.22094 0.22660 0.23003 0.23482 0.23867 Eigenvalues --- 0.24052 0.24589 0.24698 0.24909 0.24957 Eigenvalues --- 0.25082 0.25723 0.25989 0.26389 0.27149 Eigenvalues --- 0.27479 0.28433 0.29268 0.29828 0.31104 Eigenvalues --- 0.32180 0.33117 0.34054 0.34428 0.34456 Eigenvalues --- 0.34498 0.34678 0.34764 0.34922 0.35122 Eigenvalues --- 0.35405 0.35464 0.35470 0.35505 0.35562 Eigenvalues --- 0.35663 0.35687 0.35911 0.36214 0.36518 Eigenvalues --- 0.37849 0.40977 0.41724 0.42045 0.42599 Eigenvalues --- 0.42920 0.43844 0.44497 0.46014 0.46382 Eigenvalues --- 0.46546 0.46928 0.47398 0.47731 0.47762 Eigenvalues --- 0.48345 0.48672 0.49916 0.51744 0.52194 Eigenvalues --- 0.52968 0.55410 0.56096 0.57027 0.61669 Eigenvalues --- 0.64208 0.66159 1.26612 Eigenvalue 1 is 1.56D-05 Eigenvector: D92 D90 D91 D89 D8 1 0.32349 0.32092 0.29341 0.29083 0.21444 D15 D14 D13 D18 D19 1 0.20834 0.19975 0.18973 -0.17483 -0.15598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.58538988D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18966 0.37076 -0.12298 0.00915 -0.44571 RFO-DIIS coefs: -0.00088 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00613990 RMS(Int)= 0.00001665 Iteration 2 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30130 0.00000 0.00002 -0.00000 0.00002 3.30132 R2 3.23234 -0.00000 -0.00008 0.00004 -0.00005 3.23230 R3 2.55173 -0.00000 0.00000 -0.00001 -0.00001 2.55172 R4 2.53093 0.00000 0.00001 -0.00000 0.00001 2.53093 R5 2.65403 0.00001 -0.00002 0.00002 0.00000 2.65404 R6 1.84545 0.00000 -0.00001 0.00001 -0.00000 1.84545 R7 2.55031 -0.00000 -0.00001 0.00001 -0.00000 2.55031 R8 2.73660 -0.00000 0.00000 -0.00000 -0.00000 2.73660 R9 2.53376 0.00000 -0.00001 -0.00000 -0.00001 2.53375 R10 2.45368 0.00000 0.00000 0.00001 0.00001 2.45369 R11 2.60128 0.00000 0.00007 -0.00003 0.00004 2.60132 R12 2.49966 -0.00000 -0.00001 0.00000 -0.00001 2.49965 R13 2.50127 -0.00000 0.00001 -0.00000 0.00001 2.50128 R14 2.55599 0.00000 0.00002 -0.00000 0.00002 2.55601 R15 2.19713 0.00000 0.00001 0.00000 0.00001 2.19713 R16 2.94784 0.00000 0.00001 0.00001 0.00002 2.94786 R17 2.92114 0.00000 -0.00001 0.00001 -0.00000 2.92114 R18 2.89771 0.00000 -0.00004 0.00002 -0.00002 2.89769 R19 2.89046 0.00000 -0.00003 0.00001 -0.00002 2.89044 R20 2.84344 0.00000 -0.00000 0.00000 -0.00000 2.84344 R21 2.06799 -0.00000 0.00000 -0.00000 0.00000 2.06799 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63652 0.00000 -0.00002 0.00001 -0.00001 2.63651 R25 2.63855 0.00000 0.00001 -0.00000 0.00001 2.63856 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00001 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00001 -0.00001 0.00001 2.61656 R30 2.62894 0.00000 -0.00001 0.00001 -0.00000 2.62894 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59452 -0.00000 0.00001 -0.00001 -0.00000 2.59452 R33 2.77723 0.00000 0.00003 -0.00003 -0.00000 2.77723 R34 2.62014 0.00000 -0.00002 0.00001 -0.00001 2.62014 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00001 -0.00001 0.00001 2.61853 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04209 -0.00000 -0.00003 0.00002 -0.00001 2.04207 R40 2.65116 0.00000 0.00004 -0.00002 0.00002 2.65119 R41 2.65009 0.00000 -0.00002 0.00001 -0.00001 2.65008 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00001 0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00001 -0.00000 0.00001 2.61785 R46 2.04861 0.00000 -0.00004 0.00002 -0.00001 2.04859 R47 2.65016 0.00000 -0.00001 0.00001 0.00000 2.65016 R48 2.04979 -0.00000 -0.00001 0.00000 -0.00000 2.04979 R49 2.64788 0.00000 -0.00002 0.00002 -0.00001 2.64787 R50 2.05005 0.00000 -0.00001 0.00001 -0.00001 2.05004 R51 2.69910 -0.00000 -0.00001 -0.00000 -0.00001 2.69909 A1 1.56377 0.00000 -0.00001 0.00001 0.00000 1.56377 A2 1.86922 0.00000 0.00002 0.00001 0.00003 1.86925 A3 2.09777 -0.00000 0.00002 -0.00001 0.00002 2.09779 A4 1.91097 0.00001 0.00001 0.00001 0.00002 1.91099 A5 2.27374 -0.00000 -0.00003 -0.00000 -0.00004 2.27370 A6 1.95560 0.00000 0.00000 -0.00001 -0.00001 1.95559 A7 1.79355 -0.00001 -0.00001 -0.00001 -0.00001 1.79354 A8 1.79149 -0.00000 -0.00002 0.00002 -0.00000 1.79149 A9 1.87366 -0.00000 -0.00003 -0.00001 -0.00003 1.87363 A10 1.90486 0.00000 -0.00001 -0.00000 -0.00001 1.90485 A11 1.93168 0.00000 0.00004 0.00001 0.00005 1.93173 A12 1.91964 -0.00000 0.00002 -0.00001 0.00001 1.91965 A13 1.90867 0.00000 0.00000 0.00002 0.00002 1.90869 A14 1.92469 -0.00000 -0.00003 -0.00001 -0.00003 1.92465 A15 1.94177 0.00000 0.00002 -0.00000 0.00002 1.94179 A16 1.96972 -0.00000 0.00004 -0.00005 -0.00002 1.96971 A17 1.85528 0.00000 -0.00004 0.00003 -0.00001 1.85526 A18 1.92041 0.00000 0.00002 -0.00000 0.00002 1.92043 A19 1.90036 -0.00000 -0.00002 0.00001 -0.00000 1.90036 A20 1.87274 0.00000 -0.00003 0.00003 -0.00000 1.87274 A21 1.94431 -0.00000 -0.00002 0.00001 -0.00001 1.94430 A22 1.89319 -0.00000 -0.00002 -0.00001 -0.00002 1.89317 A23 1.87753 0.00000 -0.00002 0.00000 -0.00002 1.87751 A24 1.89627 0.00000 0.00002 0.00000 0.00002 1.89630 A25 1.94586 0.00000 0.00002 0.00000 0.00002 1.94588 A26 1.90575 -0.00000 0.00000 -0.00000 -0.00000 1.90575 A27 2.14679 -0.00000 -0.00000 -0.00002 -0.00002 2.14677 A28 2.10650 0.00000 0.00001 0.00001 0.00003 2.10652 A29 2.02989 -0.00000 -0.00001 0.00001 -0.00001 2.02989 A30 1.92536 0.00000 0.00005 0.00000 0.00005 1.92542 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92002 -0.00000 -0.00001 -0.00000 -0.00001 1.92001 A33 1.89952 -0.00000 -0.00002 0.00000 -0.00001 1.89951 A34 1.89640 -0.00000 -0.00003 0.00000 -0.00003 1.89638 A35 1.89115 0.00000 -0.00000 -0.00000 -0.00000 1.89114 A36 1.98259 -0.00000 0.00000 -0.00000 -0.00000 1.98259 A37 2.10888 0.00000 -0.00009 0.00006 -0.00003 2.10885 A38 2.19143 -0.00000 0.00009 -0.00005 0.00004 2.19146 A39 2.08244 -0.00000 -0.00001 -0.00001 -0.00001 2.08242 A40 2.04283 0.00000 -0.00001 0.00002 0.00000 2.04283 A41 2.15792 0.00000 0.00002 -0.00001 0.00001 2.15793 A42 2.13397 0.00000 -0.00000 0.00000 -0.00000 2.13397 A43 2.05660 0.00000 0.00004 -0.00001 0.00003 2.05663 A44 2.09259 -0.00000 -0.00004 0.00001 -0.00003 2.09256 A45 2.00049 -0.00000 -0.00006 0.00004 -0.00002 2.00047 A46 2.07751 -0.00000 0.00014 -0.00003 0.00010 2.07761 A47 2.20518 0.00000 -0.00008 -0.00001 -0.00009 2.20510 A48 2.04861 -0.00000 -0.00001 0.00000 -0.00001 2.04861 A49 2.11051 0.00000 -0.00001 0.00001 -0.00000 2.11051 A50 2.12406 -0.00000 0.00002 -0.00001 0.00001 2.12407 A51 2.06651 -0.00000 0.00001 -0.00001 0.00000 2.06651 A52 2.12152 0.00000 -0.00001 0.00000 -0.00001 2.12151 A53 2.09515 0.00000 0.00000 0.00000 0.00001 2.09516 A54 1.92681 -0.00000 0.00000 -0.00002 -0.00001 1.92680 A55 2.14388 0.00000 -0.00003 0.00002 -0.00002 2.14387 A56 2.21246 0.00000 0.00003 -0.00000 0.00003 2.21249 A57 1.92230 0.00000 0.00007 -0.00004 0.00003 1.92232 A58 2.10624 -0.00000 -0.00016 0.00007 -0.00009 2.10615 A59 2.25464 0.00000 0.00009 -0.00003 0.00006 2.25470 A60 2.06895 -0.00000 0.00001 -0.00001 0.00000 2.06896 A61 2.08478 -0.00000 -0.00001 0.00000 -0.00001 2.08478 A62 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12945 A63 2.12511 0.00000 -0.00002 -0.00002 -0.00005 2.12506 A64 2.08556 -0.00000 0.00011 -0.00002 0.00009 2.08565 A65 2.07252 0.00000 -0.00009 0.00005 -0.00004 2.07248 A66 2.00192 0.00000 0.00001 -0.00001 0.00000 2.00192 A67 2.12298 -0.00000 0.00001 -0.00001 0.00000 2.12298 A68 2.15828 -0.00000 -0.00002 0.00002 -0.00001 2.15827 A69 2.10955 -0.00000 0.00004 -0.00002 0.00002 2.10957 A70 2.10203 0.00000 0.00006 -0.00003 0.00003 2.10206 A71 2.07161 -0.00000 -0.00010 0.00005 -0.00005 2.07155 A72 2.11040 0.00000 0.00006 -0.00003 0.00003 2.11043 A73 2.07367 0.00000 0.00005 0.00001 0.00006 2.07373 A74 2.09911 -0.00000 -0.00011 0.00002 -0.00009 2.09902 A75 2.09102 -0.00000 0.00001 -0.00001 0.00000 2.09102 A76 2.09882 -0.00000 -0.00001 -0.00000 -0.00002 2.09881 A77 2.09335 0.00000 0.00001 0.00001 0.00001 2.09336 A78 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09014 A79 2.10002 -0.00000 -0.00002 -0.00000 -0.00002 2.10000 A80 2.09302 0.00000 0.00002 0.00001 0.00003 2.09304 A81 2.09274 0.00000 -0.00002 0.00001 -0.00001 2.09273 A82 2.09461 -0.00000 0.00002 -0.00001 0.00001 2.09462 A83 2.09584 -0.00000 0.00001 -0.00000 0.00000 2.09584 A84 3.14153 0.00000 -0.00002 0.00003 0.00001 3.14154 A85 3.14161 -0.00000 0.00004 0.00001 0.00005 3.14166 D1 0.00701 -0.00000 0.00007 0.00004 0.00011 0.00712 D2 3.12424 0.00000 0.00023 -0.00000 0.00023 3.12447 D3 -0.00393 0.00000 0.00002 -0.00002 0.00000 -0.00392 D4 3.14020 0.00000 0.00096 -0.00002 0.00094 3.14115 D5 -2.81083 0.00000 0.00000 -0.00008 -0.00008 -2.81091 D6 -0.73079 0.00000 0.00000 -0.00010 -0.00009 -0.73088 D7 1.39046 -0.00000 -0.00001 -0.00010 -0.00011 1.39035 D8 3.10536 -0.00000 0.00007 -0.00011 -0.00004 3.10532 D9 0.00011 -0.00000 0.00008 -0.00013 -0.00005 0.00006 D10 -0.98462 -0.00000 0.00003 -0.00003 0.00000 -0.98461 D11 1.10173 0.00000 0.00004 -0.00003 0.00001 1.10174 D12 -3.12211 -0.00000 0.00003 -0.00004 -0.00001 -3.12212 D13 2.11208 0.00000 0.00002 -0.00001 0.00000 2.11208 D14 -2.08477 0.00000 0.00003 -0.00001 0.00001 -2.08475 D15 -0.02542 0.00000 0.00001 -0.00002 -0.00001 -0.02543 D16 -0.00528 0.00000 -0.00007 0.00010 0.00004 -0.00524 D17 -3.13945 0.00000 -0.00005 0.00007 0.00002 -3.13943 D18 -3.10570 0.00000 -0.00005 0.00008 0.00003 -3.10567 D19 0.04331 -0.00000 -0.00003 0.00005 0.00002 0.04333 D20 -0.00798 -0.00000 -0.00014 -0.00005 -0.00018 -0.00817 D21 -3.12386 -0.00000 -0.00031 -0.00000 -0.00031 -3.12417 D22 0.00494 0.00000 0.00016 0.00003 0.00019 0.00513 D23 -3.13737 0.00000 -0.00055 0.00010 -0.00045 -3.13782 D24 0.00514 0.00000 -0.00008 0.00012 0.00004 0.00518 D25 -3.14129 0.00000 -0.00002 0.00003 0.00000 -3.14129 D26 0.00780 -0.00000 0.00002 -0.00003 -0.00001 0.00779 D27 -3.14157 0.00000 -0.00001 0.00001 0.00001 -3.14157 D28 -0.00820 -0.00000 0.00004 -0.00006 -0.00002 -0.00822 D29 3.13835 0.00000 -0.00001 0.00004 0.00002 3.13837 D30 -0.92420 -0.00000 -0.00009 -0.00014 -0.00023 -0.92443 D31 1.24439 -0.00000 -0.00002 -0.00019 -0.00021 1.24419 D32 -2.99057 -0.00000 -0.00006 -0.00017 -0.00023 -2.99080 D33 -2.99473 -0.00000 -0.00007 -0.00013 -0.00020 -2.99493 D34 -0.82614 -0.00000 0.00000 -0.00018 -0.00018 -0.82631 D35 1.22208 -0.00000 -0.00004 -0.00015 -0.00020 1.22189 D36 1.17239 0.00000 -0.00005 -0.00012 -0.00018 1.17221 D37 -2.94220 0.00000 0.00002 -0.00017 -0.00015 -2.94236 D38 -0.89398 0.00000 -0.00002 -0.00015 -0.00017 -0.89416 D39 1.16656 0.00000 0.00008 -0.00001 0.00007 1.16663 D40 -0.91795 0.00000 0.00009 -0.00000 0.00009 -0.91786 D41 -3.01897 0.00000 0.00006 0.00000 0.00006 -3.01890 D42 -3.06537 -0.00000 0.00005 -0.00003 0.00003 -3.06535 D43 1.13330 0.00000 0.00007 -0.00002 0.00004 1.13334 D44 -0.96772 -0.00000 0.00004 -0.00002 0.00002 -0.96770 D45 -0.95892 -0.00000 0.00005 -0.00001 0.00004 -0.95889 D46 -3.04344 0.00000 0.00006 -0.00001 0.00006 -3.04338 D47 1.13873 -0.00000 0.00003 -0.00000 0.00003 1.13876 D48 -3.09570 -0.00000 -0.00006 -0.00008 -0.00014 -3.09584 D49 0.04988 -0.00000 -0.00008 -0.00010 -0.00017 0.04970 D50 1.12683 -0.00000 -0.00005 -0.00009 -0.00014 1.12670 D51 -2.01077 -0.00000 -0.00007 -0.00011 -0.00017 -2.01095 D52 -0.98617 0.00000 -0.00006 -0.00008 -0.00014 -0.98632 D53 2.15940 -0.00000 -0.00008 -0.00010 -0.00018 2.15923 D54 1.12689 -0.00000 -0.00006 0.00004 -0.00002 1.12687 D55 -0.97570 -0.00000 -0.00008 0.00004 -0.00004 -0.97574 D56 -3.06440 -0.00000 -0.00007 0.00004 -0.00002 -3.06443 D57 -1.06933 0.00000 -0.00014 0.00012 -0.00002 -1.06935 D58 3.11126 0.00000 -0.00016 0.00012 -0.00004 3.11123 D59 1.02256 0.00000 -0.00015 0.00012 -0.00002 1.02254 D60 -3.11725 -0.00000 -0.00010 0.00008 -0.00003 -3.11728 D61 1.06334 -0.00000 -0.00012 0.00008 -0.00004 1.06329 D62 -1.02537 0.00000 -0.00011 0.00008 -0.00003 -1.02540 D63 1.91846 -0.00000 -0.00163 0.00005 -0.00158 1.91688 D64 -1.25058 -0.00000 -0.00145 0.00001 -0.00144 -1.25202 D65 -2.18446 -0.00000 -0.00156 0.00000 -0.00155 -2.18601 D66 0.92969 -0.00000 -0.00138 -0.00004 -0.00142 0.92827 D67 -0.11944 -0.00000 -0.00158 0.00003 -0.00155 -0.12099 D68 2.99471 0.00000 -0.00140 -0.00001 -0.00142 2.99329 D69 -0.00178 -0.00000 -0.00001 -0.00003 -0.00004 -0.00182 D70 3.14072 -0.00000 -0.00001 -0.00002 -0.00003 3.14070 D71 3.13599 -0.00000 0.00001 -0.00002 -0.00001 3.13598 D72 -0.00469 0.00000 0.00001 -0.00000 0.00001 -0.00468 D73 -3.14147 0.00000 0.00002 0.00002 0.00004 -3.14143 D74 0.00843 0.00000 0.00002 0.00002 0.00004 0.00847 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 -0.00000 -0.00000 0.00001 0.00001 -3.12943 D77 -3.13860 0.00000 -0.00001 0.00001 0.00001 -3.13860 D78 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D79 0.00210 -0.00000 -0.00001 -0.00000 -0.00001 0.00209 D80 -3.13947 -0.00000 -0.00000 -0.00001 -0.00001 -3.13948 D81 -0.00055 -0.00000 -0.00001 -0.00000 -0.00001 -0.00056 D82 -3.14085 0.00000 -0.00001 0.00000 -0.00000 -3.14086 D83 3.13257 -0.00000 -0.00001 -0.00000 -0.00001 3.13256 D84 -0.00773 0.00000 -0.00000 -0.00000 -0.00001 -0.00774 D85 0.00042 -0.00000 -0.00011 0.00000 -0.00010 0.00031 D86 3.13919 -0.00000 -0.00115 0.00000 -0.00115 3.13805 D87 -3.14040 -0.00000 0.00067 -0.00008 0.00059 -3.13981 D88 -0.00162 -0.00000 -0.00038 -0.00008 -0.00046 -0.00208 D89 -3.11467 -0.00000 -0.00884 -0.00008 -0.00892 -3.12359 D90 0.02717 -0.00000 -0.00895 -0.00002 -0.00897 0.01819 D91 0.02611 -0.00000 -0.00964 0.00000 -0.00964 0.01647 D92 -3.11523 -0.00000 -0.00976 0.00006 -0.00969 -3.12493 D93 -3.14147 -0.00000 0.00000 0.00000 0.00001 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00011 D96 -3.14006 0.00000 -0.00001 0.00001 0.00000 -3.14006 D97 3.14074 0.00000 0.00001 -0.00000 0.00001 3.14075 D98 -0.00229 0.00000 0.00001 -0.00000 0.00001 -0.00228 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14087 0.00000 -0.00063 0.00005 -0.00058 -3.14145 D102 0.00262 -0.00000 -0.00132 0.00002 -0.00130 0.00132 D103 0.00048 -0.00000 -0.00052 -0.00001 -0.00053 -0.00004 D104 -3.13922 -0.00000 -0.00121 -0.00004 -0.00125 -3.14047 D105 3.14117 -0.00000 0.00057 -0.00006 0.00051 -3.14150 D106 0.00062 -0.00000 0.00043 -0.00007 0.00036 0.00099 D107 -0.00018 0.00000 0.00046 -0.00000 0.00045 0.00027 D108 -3.14073 -0.00000 0.00032 -0.00001 0.00031 -3.14042 D109 -0.00047 0.00000 0.00022 0.00002 0.00023 -0.00024 D110 -3.14110 -0.00000 -0.00008 -0.00001 -0.00009 -3.14120 D111 3.13926 0.00000 0.00089 0.00005 0.00094 3.14020 D112 -0.00137 0.00000 0.00060 0.00002 0.00061 -0.00075 D113 -0.00013 -0.00000 -0.00010 0.00001 -0.00009 -0.00022 D114 -3.14133 -0.00000 -0.00024 0.00002 -0.00022 -3.14155 D115 3.14041 0.00000 0.00005 0.00001 0.00006 3.14047 D116 -0.00080 0.00000 -0.00010 0.00002 -0.00007 -0.00087 D117 0.00016 0.00000 0.00015 -0.00001 0.00014 0.00030 D118 -3.14124 -0.00000 0.00002 -0.00001 0.00001 -3.14124 D119 3.14079 0.00000 0.00045 0.00002 0.00047 3.14126 D120 -0.00061 0.00000 0.00031 0.00002 0.00033 -0.00028 D121 0.00014 0.00000 -0.00021 0.00000 -0.00021 -0.00007 D122 3.14154 0.00000 -0.00008 -0.00000 -0.00008 3.14146 D123 3.14135 -0.00000 -0.00007 -0.00001 -0.00008 3.14126 D124 -0.00044 0.00000 0.00006 -0.00001 0.00005 -0.00039 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.041435 0.000006 NO RMS Displacement 0.006141 0.000004 NO Predicted change in Energy=-3.502642D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750750 -1.700113 2.560581 2 9 0 -3.564230 -1.138324 1.727185 3 9 0 -6.998490 -1.093288 -1.445088 4 8 0 -0.865069 0.298607 -1.249050 5 7 0 -2.137177 2.031789 0.744393 6 7 0 1.551380 -1.019393 0.226201 7 7 0 -1.835361 2.740855 -0.363513 8 7 0 -3.517591 3.729124 0.762515 9 7 0 8.661571 0.906893 -1.678438 10 6 0 -1.555224 -0.206168 -0.134875 11 6 0 -0.883813 -1.559353 0.254375 12 6 0 -1.435128 0.798662 1.033628 13 6 0 -3.030054 -0.450178 -0.476381 14 6 0 -0.801179 -2.503049 -0.946520 15 6 0 0.480005 -1.380904 0.864484 16 6 0 -3.962302 -0.900011 0.459082 17 6 0 -3.507929 -0.230585 -1.769813 18 6 0 2.651254 -0.964794 1.052161 19 6 0 -5.296842 -1.123701 0.165570 20 6 0 -4.838907 -0.441114 -2.115561 21 6 0 -3.141641 2.631466 1.399522 22 6 0 2.402275 -1.303114 2.359284 23 6 0 -5.712264 -0.884671 -1.135475 24 6 0 3.948332 -0.566534 0.487509 25 6 0 -2.693059 3.746408 -0.309553 26 6 0 5.109967 -0.512319 1.272317 27 6 0 4.035970 -0.229917 -0.871030 28 6 0 6.322443 -0.134422 0.721321 29 6 0 5.243581 0.149476 -1.433885 30 6 0 6.396256 0.199363 -0.638780 31 6 0 7.645011 0.589431 -1.211926 32 1 0 -1.524824 -2.012052 1.017090 33 1 0 -0.378115 1.030064 1.188405 34 1 0 -1.851364 0.391318 1.954929 35 1 0 -0.146573 -2.084858 -1.712616 36 1 0 -1.792196 -2.663805 -1.378578 37 1 0 -0.400525 -3.470993 -0.634660 38 1 0 -1.067569 1.252348 -1.304355 39 1 0 -2.801956 0.108256 -2.519611 40 1 0 -5.983766 -1.471827 0.927665 41 1 0 -5.197417 -0.267511 -3.123853 42 1 0 -3.554153 2.244573 2.321016 43 1 0 3.084823 -1.343078 3.196103 44 1 0 -2.714724 4.514981 -1.070082 45 1 0 5.073810 -0.767983 2.326032 46 1 0 3.138864 -0.270344 -1.478294 47 1 0 7.214456 -0.096307 1.337303 48 1 0 5.300287 0.407912 -2.485962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430486 0.000000 3 F 8.744389 4.675413 0.000000 4 O 4.595545 4.267108 6.292428 0.000000 5 N 5.056259 3.612752 6.179992 2.931893 0.000000 6 N 2.560024 5.332595 8.712000 3.122933 4.814944 7 N 5.912739 4.733712 6.521377 2.773124 1.349564 8 N 7.136413 4.962339 6.343960 4.780242 2.187880 9 N 9.345953 12.855014 15.789005 9.555692 11.124228 10 C 3.849010 2.893490 5.668578 1.404456 2.473910 11 C 2.830229 3.087243 6.363542 2.390116 3.835015 12 C 3.654248 2.960744 6.377656 2.405335 1.448148 13 C 5.007989 2.369513 4.135271 2.417614 2.906489 14 C 3.918284 4.079905 6.375159 2.818666 5.020840 15 C 1.746981 4.142334 7.832288 3.016124 4.302387 16 C 5.222004 1.350311 3.589102 3.734602 3.465247 17 C 6.248853 3.613330 3.610224 2.745168 3.649456 18 C 2.535338 6.254439 9.968466 4.388198 5.657146 19 C 6.530061 2.332552 2.343235 4.864640 4.502848 20 C 7.395651 4.108236 2.353437 4.133935 4.646928 21 C 5.938126 3.807527 6.069669 4.199993 1.340804 22 C 1.710457 6.002156 10.143552 5.124560 5.859699 23 C 7.489748 3.587926 1.339313 4.990826 4.982057 24 C 3.975822 7.635595 11.128580 5.189694 6.621985 25 C 7.054224 5.363566 6.576385 4.013918 2.087996 26 C 4.698218 8.708644 12.423226 6.535744 7.698849 27 C 4.972938 8.083252 11.083062 4.943928 6.769982 28 C 6.072728 9.988287 13.529967 7.465266 8.732592 29 C 6.289855 9.446074 12.304994 6.113265 7.922347 30 C 6.761336 10.324654 13.481109 7.287601 8.836879 31 C 8.185638 11.716253 14.741711 8.515129 10.079622 32 H 2.767293 2.329552 6.071859 3.303000 4.099023 33 H 3.257463 3.891467 7.434600 2.591011 2.072414 34 H 3.392918 2.307722 6.344846 3.353632 2.058697 35 H 4.383313 4.940499 6.928459 2.532199 5.190971 36 H 4.786675 3.887539 5.438423 3.106803 5.164748 37 H 3.830277 4.585705 7.059987 3.847488 5.932821 38 H 5.192402 4.597701 6.379470 0.976569 2.439048 39 H 6.457574 4.491135 4.495465 2.324240 3.846509 40 H 6.933414 2.569944 2.608240 5.837258 5.206262 41 H 8.351397 5.192127 2.596925 4.754432 5.441984 42 H 5.843811 3.434637 6.098222 4.874765 2.130455 43 H 2.445253 6.812456 11.102984 6.168967 6.683554 44 H 7.988655 6.364449 7.067104 4.607718 3.129237 45 H 4.428626 8.666689 12.651782 7.013494 7.895482 46 H 4.905083 7.480638 10.170756 4.050646 6.170637 47 H 6.771123 10.835953 14.517008 8.492579 9.609026 48 H 7.114046 9.935850 12.433702 6.289159 8.269706 6 7 8 9 10 6 N 0.000000 7 N 5.094825 0.000000 8 N 6.966385 2.252667 0.000000 9 N 7.608747 10.736760 12.737944 0.000000 10 C 3.231517 2.969123 4.488063 10.392516 0.000000 11 C 2.494497 4.447361 5.929839 10.046516 1.559943 12 C 3.588383 2.425758 3.605241 10.455159 1.545802 13 C 4.669814 3.409211 4.386242 11.831343 1.533391 14 C 3.018450 5.376612 7.009969 10.084990 2.550101 15 C 1.298438 4.884444 6.488726 8.867834 2.553602 16 C 5.519890 4.296096 4.660336 12.930431 2.574534 17 C 5.495716 3.688443 4.700220 12.222885 2.546894 18 C 1.376559 5.988797 7.757024 6.861727 4.436106 19 C 6.849285 5.215034 5.203075 14.225363 3.864174 20 C 6.830375 4.713374 5.236419 13.574649 3.841990 21 C 6.060520 2.196958 1.323620 12.319245 3.594893 22 C 2.313993 6.459478 7.932080 7.769563 4.804781 23 C 7.391403 5.363836 5.450327 14.495228 4.329266 24 C 2.453312 6.716707 8.617906 5.392303 5.550347 25 C 6.404308 1.322760 1.352583 11.784070 4.116799 26 C 3.743664 7.841981 9.627279 4.830632 6.818995 27 C 2.828494 6.599666 8.683246 4.831192 5.639499 28 C 4.877638 8.717445 10.571421 3.509231 7.924384 29 C 4.213607 7.613958 9.715770 3.509436 6.930921 30 C 5.070146 8.619424 10.616365 2.590972 7.977746 31 C 6.464430 9.758375 11.762643 1.162673 9.297169 32 H 3.327749 4.959095 6.082519 10.933835 2.142234 33 H 2.974738 2.731084 4.162045 9.484191 2.159844 34 H 4.069063 3.300871 3.916519 11.135033 2.193620 35 H 2.788775 5.287683 7.161873 9.302426 2.828965 36 H 4.056958 5.499324 6.959225 11.050839 2.764586 37 H 3.249825 6.381170 7.969310 10.118149 3.498886 38 H 3.789763 1.921026 4.050799 9.742456 1.932035 39 H 5.269023 3.537463 4.939147 11.522059 2.709274 40 H 7.581239 6.051702 5.758402 15.064394 4.726824 41 H 7.571952 5.288967 5.822265 13.983562 4.712040 42 H 6.411568 3.226025 2.152709 12.923194 4.004154 43 H 3.358056 7.318305 8.674183 7.741035 5.823918 44 H 7.106988 2.102390 2.149553 11.950250 4.950585 45 H 4.108529 8.202575 9.822460 5.631431 7.093363 46 H 2.446728 5.920555 8.082410 5.650331 4.882966 47 H 5.844405 9.635427 11.407942 3.492169 8.893069 48 H 4.842244 7.801595 9.966846 3.492750 7.273427 11 12 13 14 15 11 C 0.000000 12 C 2.543898 0.000000 13 C 2.524010 2.526561 0.000000 14 C 1.529555 3.901816 3.066463 0.000000 15 C 1.504685 2.906347 3.871005 2.486036 0.000000 16 C 3.154954 3.098742 1.395180 3.812892 4.486614 17 C 3.570567 3.635262 1.396263 3.628829 4.915930 18 C 3.672419 4.450690 5.905805 4.275540 2.218714 19 C 4.435370 4.400209 2.450319 4.832218 5.824654 20 C 4.744452 4.800015 2.441095 4.682038 6.168849 21 C 4.896133 2.530857 3.609431 6.111049 5.431547 22 C 3.910840 4.571705 6.186977 4.757131 2.436309 23 C 5.069597 5.082569 2.795969 5.174322 6.526122 24 C 4.938589 5.580649 7.045600 5.325822 3.582541 25 C 5.634048 3.475015 4.213399 6.560537 6.142966 26 C 6.169107 6.679365 8.325968 6.620263 4.728352 27 C 5.219023 5.883759 7.080463 5.345170 4.120882 28 C 7.360611 7.819724 9.434161 7.690128 5.975642 29 C 6.581434 7.149490 8.350415 6.619104 5.506017 30 C 7.542560 8.030361 9.450058 7.694206 6.305480 31 C 8.916735 9.356026 10.750760 8.998444 7.715635 32 H 1.094334 2.812193 2.633557 2.149536 2.107362 33 H 2.798790 1.093060 3.463439 4.149671 2.579547 34 H 2.762816 1.089944 2.829963 4.230679 3.124919 35 H 2.165348 4.185321 3.537643 1.091007 2.744010 36 H 2.170601 4.234963 2.691914 1.092992 3.440939 37 H 2.162942 4.699313 4.008092 1.093022 2.718683 38 H 3.220104 2.409791 2.726808 3.781800 3.746047 39 H 3.762338 3.869158 2.130414 3.646455 4.943780 40 H 5.144949 5.084924 3.426299 5.606710 6.464719 41 H 5.629251 5.707556 3.426360 5.391226 7.027062 42 H 5.086411 2.870243 3.919412 6.387141 5.616049 43 H 4.944756 5.449157 7.188611 5.797229 3.496134 44 H 6.481046 4.458025 5.010460 7.275277 6.979276 45 H 6.356988 6.818428 8.580625 6.945181 4.859510 46 H 4.565700 5.326718 6.252337 4.559790 3.713688 47 H 8.300313 8.701063 10.409835 8.675175 6.872160 48 H 7.044336 7.609600 8.612161 6.933359 6.136813 16 17 18 19 20 16 C 0.000000 17 C 2.371193 0.000000 18 C 6.640412 6.814553 0.000000 19 C 1.384624 2.782728 7.998970 0.000000 20 C 2.758226 1.391175 8.149308 2.424704 0.000000 21 C 3.745563 4.286045 6.827253 4.502089 4.967622 22 C 6.654405 7.289051 1.372960 8.007557 8.555816 23 C 2.367533 2.385227 8.645265 1.386517 1.385664 24 C 7.917711 7.797703 1.469644 9.267541 9.165547 25 C 4.877600 4.314261 7.253370 5.542869 5.040008 26 C 9.116892 9.143416 2.509676 10.483337 10.510132 27 C 8.135760 7.597251 2.481159 9.432644 8.964201 28 C 10.316534 10.141558 3.778439 11.674558 11.520316 29 C 9.456904 8.766197 3.760610 10.736841 10.122748 30 C 10.474429 9.977824 4.270783 11.795170 11.349889 31 C 11.821186 11.196952 5.699063 13.127219 12.558933 32 H 2.736660 3.856573 4.305532 3.967666 4.823328 33 H 4.135637 4.487318 3.629752 5.466148 5.742754 34 H 2.891565 4.123672 4.788277 4.167542 5.117348 35 H 4.547518 3.839312 4.089788 5.565670 4.988212 36 H 3.346240 3.002893 5.342226 4.127815 3.842648 37 H 4.526862 4.630851 4.294154 5.488540 5.574268 38 H 4.015201 2.893284 4.929355 5.068830 4.212939 39 H 3.351957 1.084162 6.606549 3.866830 2.148077 40 H 2.152408 3.866114 8.650789 1.083441 3.410909 41 H 3.842263 2.165447 8.917788 3.400478 1.084122 42 H 3.677199 4.781571 7.100501 4.362131 5.342914 43 H 7.572950 8.328405 2.219812 8.915412 9.581900 44 H 5.763413 4.862015 7.957736 6.323678 5.492546 45 H 9.227906 9.524231 2.744131 10.599271 10.867223 46 H 7.387588 6.653301 2.668938 8.636645 8.005004 47 H 11.239979 11.164306 4.653858 12.607977 12.542915 48 H 9.807115 8.860317 4.628176 11.030667 10.181419 21 22 23 24 25 21 C 0.000000 22 C 6.865644 0.000000 23 C 5.039596 8.845008 0.000000 24 C 7.831136 2.537003 9.801142 0.000000 25 C 2.089320 7.653939 5.589691 7.958947 0.000000 26 C 8.831116 3.022987 11.093096 1.402947 9.029191 27 C 8.053634 3.775664 9.773776 1.402362 7.836214 28 C 9.883268 4.406413 12.200194 2.424416 9.869287 29 C 9.192411 4.956931 11.008589 2.425303 8.785914 30 C 10.051930 5.215142 12.167091 2.801332 9.762457 31 C 11.284566 6.619785 13.438587 4.229631 10.846957 32 H 4.931796 4.210247 4.841402 5.685544 6.023672 33 H 3.200959 3.813822 6.125339 4.664603 3.870577 34 H 2.644156 4.596525 5.107376 6.058652 4.134363 35 H 6.395275 4.867043 5.722801 4.890204 6.515891 36 H 6.130150 5.780716 4.311768 6.390187 6.560884 37 H 6.992255 4.638867 5.929119 5.348617 7.579729 38 H 3.676233 5.656187 5.115522 5.628354 3.138819 39 H 4.673497 7.271835 3.372185 7.420545 4.258212 40 H 5.013715 8.509035 2.162178 9.982978 6.292014 41 H 5.752496 9.428286 2.144668 9.837483 5.504875 42 H 1.081205 6.933007 5.137796 8.218963 3.149108 43 H 7.602208 1.080618 9.816387 2.947058 8.460284 44 H 3.135097 8.473160 6.176226 8.523156 1.081471 45 H 8.939145 2.724806 11.328505 2.165053 9.362173 46 H 7.493135 4.041804 8.879041 2.146473 7.177157 47 H 10.709499 5.065364 13.184697 3.407467 10.753485 48 H 9.555487 5.899363 11.170088 3.408644 8.931735 26 27 28 29 30 26 C 0.000000 27 C 2.413951 0.000000 28 C 1.384377 2.787949 0.000000 29 C 2.789150 1.385304 2.426820 0.000000 30 C 2.411084 2.410222 1.402404 1.401193 0.000000 31 C 3.716419 3.716546 2.451652 2.451468 1.428299 32 H 6.806966 6.137055 8.074192 7.516036 8.389027 33 H 5.701318 5.031200 6.817013 6.265405 7.065464 34 H 7.052846 6.559930 8.283073 7.866434 8.647971 35 H 6.246112 4.652176 7.181672 5.841549 7.012803 36 H 7.700389 6.336319 8.755268 7.577583 8.706078 37 H 6.538795 5.499358 7.626905 6.752961 7.724492 38 H 6.922084 5.332072 7.787090 6.408098 7.567064 39 H 8.795587 7.041975 9.685927 8.118569 9.388979 40 H 11.140483 10.255377 12.380388 11.587013 12.590138 41 H 11.208408 9.504319 12.145380 10.585099 11.866205 42 H 9.152442 8.597804 10.284250 9.792285 10.580828 43 H 2.914158 4.322659 4.250596 5.322099 5.296323 44 H 9.590952 8.253820 10.319712 9.084305 10.090616 45 H 1.084890 3.404091 2.129690 3.873956 3.387438 46 H 3.392590 1.084069 3.871946 2.146638 3.396471 47 H 2.146198 3.872643 1.084700 3.409434 2.159115 48 H 3.873978 2.147865 3.409632 1.084836 2.157944 31 32 33 34 35 31 C 0.000000 32 H 9.788877 0.000000 33 H 8.386078 3.255574 0.000000 34 H 10.012460 2.600453 1.779330 0.000000 35 H 8.252957 3.058786 4.262895 4.742219 0.000000 36 H 9.983597 2.497098 4.715262 4.522117 1.776186 37 H 9.030556 2.474033 4.856294 4.871176 1.774219 38 H 8.738253 4.031687 2.595883 3.461017 3.485951 39 H 10.539482 4.316830 4.524833 4.583149 3.537237 40 H 13.948843 4.492438 6.144165 4.647938 6.435815 41 H 13.012217 5.803342 6.595828 6.117529 5.550259 42 H 11.859277 4.892572 3.584000 2.543240 6.828306 43 H 6.630281 5.142419 4.653450 5.377228 5.923485 44 H 11.079448 6.955164 4.764992 5.186587 7.110985 45 H 4.579389 6.841272 5.852406 7.031339 6.730322 46 H 4.595164 5.568705 4.601248 6.093208 3.760513 47 H 2.674730 8.952521 7.677110 9.099908 8.212252 48 H 2.674668 8.044237 6.792076 8.418307 6.039888 36 37 38 39 40 36 H 0.000000 37 H 1.772489 0.000000 38 H 3.983321 4.816990 0.000000 39 H 3.163209 4.704352 2.407050 0.000000 40 H 4.930398 6.132708 6.047482 4.950181 0.000000 41 H 4.514835 6.282401 4.761953 2.498909 4.299246 42 H 6.394034 7.165829 4.506764 5.344279 4.653610 43 H 6.815962 5.599145 6.650768 8.332462 9.348888 44 H 7.244390 8.325917 3.662345 4.639824 7.107707 45 H 8.028718 6.785300 7.414714 9.288473 11.167847 46 H 5.482148 4.845941 4.476932 6.043262 9.510761 47 H 9.751300 8.559503 8.797112 10.735275 13.276028 48 H 7.808013 7.139502 6.531375 8.107852 11.938012 41 42 43 44 45 41 H 0.000000 42 H 6.217515 0.000000 43 H 10.473500 7.596909 0.000000 44 H 5.766626 4.166406 9.281806 0.000000 45 H 11.638292 9.138778 2.245846 10.005226 0.000000 46 H 8.497144 8.096669 4.796214 7.571688 4.297041 47 H 13.190369 11.063922 4.697174 11.209286 2.451755 48 H 10.538734 10.241166 6.345085 9.116640 4.958761 46 47 48 46 H 0.000000 47 H 4.956646 0.000000 48 H 2.479350 4.305303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760772 0.0623041 0.0596308 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3225647118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000017 -0.000291 0.000026 Rot= 1.000000 -0.000119 -0.000018 0.000038 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2457 874. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3432 3129. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107108 A.U. after 7 cycles NFock= 7 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 -0.000005857 0.000000177 -0.000002877 2 9 -0.000001124 -0.000003101 0.000000866 3 9 0.000001355 0.000001154 0.000000483 4 8 -0.000001249 -0.000003716 0.000000340 5 7 -0.000000813 -0.000002046 0.000004470 6 7 0.000000253 -0.000001415 0.000001644 7 7 0.000000922 -0.000004827 -0.000001825 8 7 0.000000885 -0.000003274 0.000005100 9 7 -0.000002782 0.000002116 0.000000016 10 6 0.000003768 0.000003349 0.000001946 11 6 0.000000940 -0.000003124 0.000000217 12 6 0.000002300 0.000003522 -0.000001454 13 6 -0.000002523 0.000000033 -0.000008432 14 6 0.000000282 -0.000000381 -0.000006135 15 6 0.000002786 -0.000005550 -0.000000504 16 6 -0.000003163 -0.000001701 0.000001819 17 6 -0.000000655 0.000001890 0.000000072 18 6 -0.000005645 0.000001872 -0.000000729 19 6 0.000003214 -0.000000215 0.000001998 20 6 -0.000001243 0.000001305 0.000001983 21 6 -0.000000995 0.000004284 -0.000001337 22 6 0.000002733 -0.000004745 -0.000001044 23 6 -0.000001229 0.000002144 -0.000003879 24 6 0.000005081 0.000000599 0.000001101 25 6 -0.000002058 0.000000792 0.000013889 26 6 0.000003316 -0.000000269 -0.000001575 27 6 -0.000000162 0.000003233 -0.000009189 28 6 -0.000003303 -0.000001425 0.000001269 29 6 -0.000001236 0.000000186 0.000003454 30 6 -0.000000014 0.000001961 -0.000004286 31 6 0.000002329 0.000001966 0.000001468 32 1 0.000002598 -0.000000363 -0.000002559 33 1 0.000000115 -0.000000630 0.000002169 34 1 -0.000000070 -0.000003082 -0.000000064 35 1 -0.000000171 0.000002492 -0.000001194 36 1 -0.000000233 0.000002310 -0.000001940 37 1 -0.000000570 0.000000953 -0.000003662 38 1 -0.000000871 0.000003505 0.000004144 39 1 0.000001548 0.000002677 0.000001902 40 1 -0.000000295 -0.000001794 -0.000000699 41 1 -0.000001120 0.000003114 0.000000107 42 1 -0.000001095 -0.000001875 0.000002463 43 1 0.000003427 -0.000003624 -0.000003165 44 1 -0.000000267 0.000000258 0.000005788 45 1 -0.000000455 -0.000003516 -0.000001342 46 1 0.000000360 0.000002013 0.000001497 47 1 0.000001204 -0.000000958 -0.000000755 48 1 -0.000000218 0.000003728 -0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013889 RMS 0.000002859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005798 RMS 0.000001537 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -4.43D-08 DEPred=-3.50D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.93D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 1 1 1 0 -1 -1 0 0 -1 -1 1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00055 0.00226 0.00344 0.00370 Eigenvalues --- 0.00542 0.00914 0.01210 0.01458 0.01474 Eigenvalues --- 0.01631 0.01865 0.01894 0.01968 0.02051 Eigenvalues --- 0.02087 0.02123 0.02139 0.02164 0.02180 Eigenvalues --- 0.02187 0.02206 0.02211 0.02218 0.02234 Eigenvalues --- 0.02247 0.02268 0.02277 0.02288 0.02359 Eigenvalues --- 0.02480 0.02535 0.02825 0.03406 0.03987 Eigenvalues --- 0.04824 0.04902 0.05006 0.05402 0.05598 Eigenvalues --- 0.05686 0.05885 0.06102 0.06270 0.06817 Eigenvalues --- 0.06917 0.08175 0.09032 0.09355 0.12478 Eigenvalues --- 0.13589 0.14799 0.15248 0.15769 0.15838 Eigenvalues --- 0.15913 0.16001 0.16007 0.16009 0.16011 Eigenvalues --- 0.16021 0.16070 0.16085 0.16245 0.16662 Eigenvalues --- 0.17711 0.18752 0.19202 0.20858 0.21938 Eigenvalues --- 0.22259 0.22713 0.22888 0.23453 0.24027 Eigenvalues --- 0.24126 0.24412 0.24725 0.24867 0.24958 Eigenvalues --- 0.25053 0.25550 0.25850 0.26372 0.27403 Eigenvalues --- 0.27925 0.28697 0.29249 0.29839 0.31055 Eigenvalues --- 0.32191 0.33035 0.33987 0.34397 0.34432 Eigenvalues --- 0.34498 0.34553 0.34759 0.34890 0.35181 Eigenvalues --- 0.35404 0.35444 0.35459 0.35522 0.35525 Eigenvalues --- 0.35612 0.35688 0.35899 0.36189 0.36423 Eigenvalues --- 0.38659 0.40656 0.41608 0.42438 0.42683 Eigenvalues --- 0.42749 0.43793 0.44666 0.45816 0.46284 Eigenvalues --- 0.46427 0.46591 0.47250 0.47663 0.47743 Eigenvalues --- 0.48248 0.48925 0.49243 0.50069 0.52323 Eigenvalues --- 0.52882 0.54258 0.56072 0.56903 0.61555 Eigenvalues --- 0.64027 0.67008 1.26782 Eigenvalue 1 is 2.84D-05 Eigenvector: D65 D15 D14 D66 D8 1 0.22779 -0.21771 -0.20875 0.20438 -0.20250 D67 D53 D13 D49 D91 1 0.20102 0.19806 -0.19758 0.18972 0.18073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.76100311D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20122 0.66509 0.37380 -0.24040 0.00028 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00201622 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30132 -0.00000 0.00002 -0.00004 -0.00002 3.30130 R2 3.23230 0.00001 0.00000 0.00002 0.00002 3.23232 R3 2.55172 0.00000 0.00001 -0.00001 -0.00000 2.55172 R4 2.53093 -0.00000 -0.00001 0.00001 -0.00000 2.53093 R5 2.65404 -0.00000 -0.00002 0.00003 0.00000 2.65404 R6 1.84545 0.00000 -0.00000 0.00001 0.00001 1.84545 R7 2.55031 -0.00000 -0.00001 0.00001 0.00000 2.55031 R8 2.73660 -0.00000 0.00000 -0.00000 0.00000 2.73660 R9 2.53375 0.00000 0.00001 -0.00001 0.00000 2.53375 R10 2.45369 -0.00000 -0.00001 0.00001 -0.00000 2.45369 R11 2.60132 -0.00000 -0.00000 -0.00001 -0.00002 2.60130 R12 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49966 R13 2.50128 -0.00001 -0.00001 0.00000 -0.00001 2.50127 R14 2.55601 -0.00000 0.00000 -0.00001 -0.00001 2.55600 R15 2.19713 -0.00000 -0.00000 -0.00000 -0.00000 2.19713 R16 2.94786 0.00000 -0.00001 0.00000 -0.00000 2.94786 R17 2.92114 0.00000 -0.00001 0.00001 0.00000 2.92114 R18 2.89769 0.00001 -0.00001 0.00003 0.00002 2.89771 R19 2.89044 0.00000 -0.00000 0.00002 0.00001 2.89045 R20 2.84344 0.00000 -0.00001 0.00001 0.00000 2.84344 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63651 0.00001 -0.00001 0.00002 0.00001 2.63652 R25 2.63856 -0.00000 0.00001 -0.00001 -0.00001 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00001 -0.00001 -0.00000 2.61656 R30 2.62894 0.00000 -0.00001 0.00001 0.00000 2.62894 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59452 -0.00000 -0.00000 0.00000 0.00000 2.59452 R33 2.77723 0.00001 -0.00001 0.00002 0.00001 2.77723 R34 2.62014 0.00000 -0.00001 0.00001 0.00000 2.62014 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61853 -0.00000 0.00001 -0.00001 -0.00001 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65119 -0.00000 -0.00001 0.00001 -0.00001 2.65118 R41 2.65008 0.00000 -0.00001 0.00002 0.00001 2.65009 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00001 -0.00001 -0.00000 2.61609 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R46 2.04859 -0.00000 0.00001 -0.00000 0.00000 2.04860 R47 2.65016 0.00000 -0.00001 0.00002 0.00000 2.65016 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64787 -0.00000 0.00000 -0.00000 0.00000 2.64787 R50 2.05004 0.00000 -0.00000 0.00001 0.00000 2.05005 R51 2.69909 -0.00000 0.00001 -0.00001 -0.00000 2.69909 A1 1.56377 -0.00000 -0.00001 0.00001 0.00000 1.56377 A2 1.86925 -0.00000 -0.00001 -0.00001 -0.00002 1.86923 A3 2.09779 -0.00000 0.00000 -0.00002 -0.00001 2.09778 A4 1.91099 -0.00000 -0.00001 0.00001 -0.00000 1.91098 A5 2.27370 0.00000 0.00001 0.00001 0.00002 2.27372 A6 1.95559 0.00000 0.00001 -0.00000 0.00001 1.95559 A7 1.79354 -0.00000 0.00001 -0.00001 -0.00000 1.79354 A8 1.79149 -0.00000 -0.00001 0.00001 0.00000 1.79149 A9 1.87363 -0.00000 0.00001 -0.00000 0.00001 1.87363 A10 1.90485 -0.00000 -0.00000 0.00001 0.00001 1.90486 A11 1.93173 -0.00000 -0.00002 -0.00000 -0.00002 1.93171 A12 1.91965 0.00000 -0.00001 0.00000 -0.00000 1.91964 A13 1.90869 -0.00000 -0.00002 0.00001 -0.00000 1.90869 A14 1.92465 -0.00000 0.00002 -0.00002 0.00001 1.92466 A15 1.94179 -0.00000 -0.00000 -0.00001 -0.00001 1.94178 A16 1.96971 0.00000 0.00001 -0.00000 0.00001 1.96971 A17 1.85526 0.00000 -0.00000 0.00001 0.00001 1.85527 A18 1.92043 0.00000 -0.00002 0.00001 -0.00001 1.92042 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87274 -0.00000 0.00001 -0.00001 -0.00000 1.87274 A21 1.94430 -0.00000 -0.00001 0.00003 0.00001 1.94431 A22 1.89317 -0.00000 0.00002 -0.00001 0.00000 1.89317 A23 1.87751 0.00000 0.00001 -0.00000 0.00000 1.87751 A24 1.89630 0.00000 -0.00001 0.00002 0.00000 1.89630 A25 1.94588 -0.00000 0.00000 -0.00002 -0.00002 1.94586 A26 1.90575 0.00000 0.00001 -0.00001 -0.00000 1.90574 A27 2.14677 0.00000 0.00003 -0.00003 0.00000 2.14677 A28 2.10652 -0.00000 -0.00002 0.00001 -0.00001 2.10651 A29 2.02989 0.00000 -0.00001 0.00001 0.00000 2.02989 A30 1.92542 -0.00000 -0.00002 -0.00000 -0.00002 1.92540 A31 1.93063 -0.00000 0.00001 -0.00002 -0.00000 1.93063 A32 1.92001 0.00000 0.00000 0.00000 0.00000 1.92002 A33 1.89951 0.00000 0.00000 0.00000 0.00001 1.89951 A34 1.89638 0.00000 -0.00000 0.00001 0.00001 1.89639 A35 1.89114 0.00000 -0.00000 0.00000 0.00000 1.89114 A36 1.98259 0.00000 -0.00000 0.00000 0.00000 1.98259 A37 2.10885 0.00000 0.00001 -0.00001 0.00001 2.10886 A38 2.19146 -0.00000 -0.00001 0.00000 -0.00001 2.19145 A39 2.08242 0.00000 0.00000 0.00001 0.00001 2.08243 A40 2.04283 -0.00000 -0.00001 0.00001 -0.00000 2.04283 A41 2.15793 -0.00000 0.00001 -0.00001 -0.00001 2.15793 A42 2.13397 0.00000 0.00000 -0.00000 0.00000 2.13397 A43 2.05663 -0.00000 -0.00000 -0.00002 -0.00002 2.05661 A44 2.09256 0.00000 -0.00000 0.00002 0.00002 2.09258 A45 2.00047 -0.00000 -0.00000 0.00001 0.00001 2.00048 A46 2.07761 0.00000 -0.00004 0.00001 -0.00003 2.07758 A47 2.20510 -0.00000 0.00004 -0.00002 0.00003 2.20512 A48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A49 2.11051 0.00000 -0.00000 0.00000 0.00000 2.11051 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12406 A51 2.06651 -0.00000 0.00001 -0.00001 -0.00000 2.06651 A52 2.12151 0.00000 -0.00000 0.00000 0.00000 2.12152 A53 2.09516 -0.00000 -0.00001 0.00000 -0.00000 2.09516 A54 1.92680 0.00000 0.00001 -0.00001 0.00000 1.92681 A55 2.14387 0.00000 -0.00002 0.00003 0.00001 2.14388 A56 2.21249 -0.00000 0.00000 -0.00002 -0.00002 2.21247 A57 1.92232 -0.00000 0.00001 -0.00002 -0.00001 1.92231 A58 2.10615 0.00000 0.00002 0.00002 0.00004 2.10619 A59 2.25470 -0.00000 -0.00002 -0.00000 -0.00003 2.25468 A60 2.06896 -0.00000 0.00001 -0.00001 -0.00000 2.06895 A61 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A62 2.12945 0.00000 -0.00001 0.00001 0.00000 2.12945 A63 2.12506 -0.00000 0.00003 -0.00001 0.00002 2.12508 A64 2.08565 0.00000 -0.00004 0.00000 -0.00003 2.08562 A65 2.07248 0.00000 0.00001 0.00001 0.00002 2.07249 A66 2.00192 0.00000 0.00000 0.00000 0.00000 2.00192 A67 2.12298 -0.00000 0.00001 -0.00001 -0.00001 2.12298 A68 2.15827 -0.00000 -0.00001 0.00001 0.00000 2.15827 A69 2.10957 -0.00000 -0.00001 -0.00000 -0.00001 2.10956 A70 2.10206 -0.00000 -0.00001 0.00000 -0.00001 2.10205 A71 2.07155 0.00000 0.00002 -0.00000 0.00002 2.07157 A72 2.11043 -0.00000 -0.00001 -0.00001 -0.00001 2.11042 A73 2.07373 -0.00000 -0.00003 0.00001 -0.00002 2.07371 A74 2.09902 0.00000 0.00003 0.00000 0.00003 2.09906 A75 2.09102 0.00000 -0.00000 0.00000 0.00000 2.09102 A76 2.09881 0.00000 0.00001 -0.00000 0.00000 2.09881 A77 2.09336 -0.00000 -0.00001 0.00000 -0.00000 2.09336 A78 2.09014 0.00000 -0.00000 0.00000 0.00000 2.09014 A79 2.10000 -0.00000 0.00002 -0.00001 0.00000 2.10000 A80 2.09304 -0.00000 -0.00002 0.00001 -0.00001 2.09304 A81 2.09273 0.00000 0.00000 0.00000 0.00000 2.09274 A82 2.09462 -0.00000 -0.00001 0.00000 -0.00000 2.09461 A83 2.09584 0.00000 0.00000 -0.00000 -0.00000 2.09584 A84 3.14154 0.00000 -0.00003 0.00004 0.00001 3.14155 A85 3.14166 -0.00000 -0.00002 0.00001 -0.00002 3.14164 D1 0.00712 -0.00000 -0.00004 -0.00001 -0.00005 0.00707 D2 3.12447 -0.00000 -0.00006 -0.00004 -0.00010 3.12437 D3 -0.00392 0.00000 0.00001 0.00002 0.00003 -0.00390 D4 3.14115 0.00000 -0.00030 0.00002 -0.00028 3.14087 D5 -2.81091 -0.00000 0.00006 -0.00002 0.00004 -2.81087 D6 -0.73088 0.00000 0.00006 -0.00002 0.00004 -0.73084 D7 1.39035 0.00000 0.00008 -0.00003 0.00005 1.39040 D8 3.10532 0.00000 0.00012 -0.00007 0.00005 3.10537 D9 0.00006 0.00000 0.00011 -0.00013 -0.00002 0.00005 D10 -0.98461 -0.00000 0.00007 -0.00005 0.00002 -0.98459 D11 1.10174 0.00000 0.00005 -0.00002 0.00003 1.10177 D12 -3.12212 0.00000 0.00007 -0.00003 0.00003 -3.12209 D13 2.11208 0.00000 0.00008 0.00003 0.00010 2.11218 D14 -2.08475 0.00000 0.00006 0.00006 0.00011 -2.08464 D15 -0.02543 0.00000 0.00008 0.00004 0.00012 -0.02531 D16 -0.00524 -0.00000 -0.00008 0.00010 0.00002 -0.00522 D17 -3.13943 -0.00000 -0.00006 0.00006 0.00000 -3.13943 D18 -3.10567 -0.00000 -0.00009 0.00003 -0.00006 -3.10573 D19 0.04333 -0.00000 -0.00007 -0.00000 -0.00007 0.04325 D20 -0.00817 0.00000 0.00006 0.00000 0.00006 -0.00811 D21 -3.12417 0.00000 0.00008 0.00003 0.00011 -3.12406 D22 0.00513 0.00000 -0.00005 0.00002 -0.00004 0.00509 D23 -3.13782 -0.00000 0.00015 -0.00001 0.00014 -3.13768 D24 0.00518 -0.00000 -0.00011 0.00012 0.00001 0.00520 D25 -3.14129 -0.00000 -0.00002 0.00003 0.00001 -3.14128 D26 0.00779 0.00000 0.00002 -0.00002 -0.00001 0.00779 D27 -3.14157 -0.00000 -0.00000 0.00001 0.00001 -3.14156 D28 -0.00822 0.00000 0.00006 -0.00006 -0.00000 -0.00822 D29 3.13837 -0.00000 -0.00003 0.00003 -0.00000 3.13837 D30 -0.92443 -0.00000 0.00010 -0.00002 0.00008 -0.92435 D31 1.24419 -0.00000 0.00008 -0.00001 0.00007 1.24426 D32 -2.99080 0.00000 0.00010 -0.00002 0.00008 -2.99072 D33 -2.99493 0.00000 0.00009 -0.00003 0.00007 -2.99486 D34 -0.82631 -0.00000 0.00008 -0.00002 0.00006 -0.82626 D35 1.22189 0.00000 0.00009 -0.00003 0.00006 1.22195 D36 1.17221 -0.00000 0.00008 -0.00002 0.00006 1.17227 D37 -2.94236 -0.00000 0.00006 -0.00001 0.00005 -2.94231 D38 -0.89416 -0.00000 0.00008 -0.00002 0.00006 -0.89410 D39 1.16663 -0.00000 -0.00003 -0.00001 -0.00004 1.16659 D40 -0.91786 -0.00000 -0.00003 -0.00003 -0.00005 -0.91791 D41 -3.01890 -0.00000 -0.00002 -0.00002 -0.00004 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1.02259 D60 -3.11728 -0.00000 -0.00008 0.00013 0.00005 -3.11723 D61 1.06329 0.00000 -0.00008 0.00014 0.00006 1.06335 D62 -1.02540 0.00000 -0.00009 0.00015 0.00006 -1.02534 D63 1.91688 0.00000 0.00055 0.00005 0.00060 1.91748 D64 -1.25202 0.00000 0.00053 0.00002 0.00055 -1.25148 D65 -2.18601 -0.00000 0.00054 0.00005 0.00059 -2.18543 D66 0.92827 -0.00000 0.00052 0.00002 0.00053 0.92880 D67 -0.12099 -0.00000 0.00054 0.00005 0.00059 -0.12040 D68 2.99329 0.00000 0.00052 0.00002 0.00053 2.99383 D69 -0.00182 -0.00000 0.00004 -0.00004 -0.00000 -0.00182 D70 3.14070 -0.00000 0.00004 -0.00004 -0.00000 3.14069 D71 3.13598 -0.00000 0.00000 -0.00000 0.00000 3.13599 D72 -0.00468 -0.00000 -0.00000 0.00000 -0.00000 -0.00468 D73 -3.14143 0.00000 -0.00004 0.00004 0.00000 -3.14143 D74 0.00847 0.00000 -0.00004 0.00004 -0.00000 0.00847 D75 0.00385 0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 -0.00000 0.00000 0.00000 -3.13859 D78 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D80 -3.13948 -0.00000 0.00001 -0.00001 -0.00000 -3.13948 D81 -0.00056 0.00000 0.00000 0.00000 0.00001 -0.00056 D82 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00001 3.13256 D84 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774 D85 0.00031 -0.00000 0.00003 -0.00003 -0.00000 0.00031 D86 3.13805 -0.00000 0.00037 -0.00003 0.00034 3.13838 D87 -3.13981 -0.00000 -0.00020 -0.00000 -0.00020 -3.14001 D88 -0.00208 0.00000 0.00014 -0.00000 0.00014 -0.00194 D89 -3.12359 0.00000 0.00283 0.00001 0.00284 -3.12075 D90 0.01819 0.00000 0.00285 0.00001 0.00286 0.02105 D91 0.01647 0.00000 0.00306 -0.00002 0.00304 0.01952 D92 -3.12493 0.00000 0.00308 -0.00002 0.00306 -3.12187 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00011 -0.00000 -0.00001 0.00001 0.00000 0.00011 D96 -3.14006 0.00000 -0.00001 0.00001 0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14145 0.00000 0.00018 0.00001 0.00019 -3.14125 D102 0.00132 0.00000 0.00042 0.00000 0.00042 0.00173 D103 -0.00004 0.00000 0.00016 0.00001 0.00017 0.00013 D104 -3.14047 0.00000 0.00040 0.00000 0.00040 -3.14007 D105 -3.14150 -0.00000 -0.00016 -0.00001 -0.00017 3.14151 D106 0.00099 0.00000 -0.00011 -0.00001 -0.00012 0.00087 D107 0.00027 -0.00000 -0.00014 -0.00001 -0.00015 0.00012 D108 -3.14042 0.00000 -0.00009 -0.00001 -0.00010 -3.14052 D109 -0.00024 -0.00000 -0.00007 -0.00000 -0.00007 -0.00031 D110 -3.14120 -0.00000 0.00004 -0.00001 0.00002 -3.14117 D111 3.14020 -0.00000 -0.00030 0.00001 -0.00029 3.13991 D112 -0.00075 -0.00000 -0.00019 -0.00000 -0.00020 -0.00095 D113 -0.00022 -0.00000 0.00003 0.00000 0.00003 -0.00019 D114 -3.14155 0.00000 0.00007 0.00001 0.00008 -3.14147 D115 3.14047 -0.00000 -0.00002 0.00000 -0.00002 3.14044 D116 -0.00087 -0.00000 0.00002 0.00001 0.00003 -0.00084 D117 0.00030 -0.00000 -0.00004 -0.00001 -0.00005 0.00025 D118 -3.14124 -0.00000 -0.00000 -0.00001 -0.00001 -3.14125 D119 3.14126 -0.00000 -0.00015 0.00000 -0.00015 3.14111 D120 -0.00028 -0.00000 -0.00011 -0.00000 -0.00011 -0.00039 D121 -0.00007 0.00000 0.00006 0.00001 0.00007 0.00000 D122 3.14146 0.00000 0.00002 0.00001 0.00003 3.14150 D123 3.14126 -0.00000 0.00002 0.00000 0.00003 3.14129 D124 -0.00039 -0.00000 -0.00002 0.00000 -0.00001 -0.00040 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.013618 0.000006 NO RMS Displacement 0.002016 0.000004 NO Predicted change in Energy=-9.028975D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750775 -1.700624 2.560960 2 9 0 -3.564288 -1.137465 1.727605 3 9 0 -6.998582 -1.093273 -1.444636 4 8 0 -0.864935 0.297644 -1.249364 5 7 0 -2.136618 2.031925 0.743398 6 7 0 1.551219 -1.019576 0.226620 7 7 0 -1.834688 2.740443 -0.364829 8 7 0 -3.516590 3.729628 0.760883 9 7 0 8.660649 0.909028 -1.678230 10 6 0 -1.555124 -0.206530 -0.134936 11 6 0 -0.883938 -1.559664 0.254872 12 6 0 -1.434811 0.798777 1.033134 13 6 0 -3.030015 -0.450437 -0.476297 14 6 0 -0.801433 -2.503847 -0.945657 15 6 0 0.479901 -1.381202 0.864932 16 6 0 -3.962330 -0.899668 0.459396 17 6 0 -3.507870 -0.231357 -1.769821 18 6 0 2.651163 -0.965126 1.052482 19 6 0 -5.296914 -1.123247 0.166007 20 6 0 -4.838893 -0.441807 -2.115452 21 6 0 -3.140879 2.632151 1.398338 22 6 0 2.402305 -1.303634 2.359578 23 6 0 -5.712312 -0.884746 -1.135146 24 6 0 3.948133 -0.566580 0.487771 25 6 0 -2.692130 3.746236 -0.311244 26 6 0 5.110537 -0.515706 1.271660 27 6 0 4.034837 -0.226241 -0.869905 28 6 0 6.322831 -0.137255 0.720650 29 6 0 5.242265 0.153718 -1.432764 30 6 0 6.395692 0.200389 -0.638552 31 6 0 7.644256 0.591058 -1.211704 32 1 0 -1.525032 -2.011958 1.017756 33 1 0 -0.377748 1.030029 1.187804 34 1 0 -1.851115 0.391891 1.954607 35 1 0 -0.146703 -2.086067 -1.711871 36 1 0 -1.792462 -2.664565 -1.377703 37 1 0 -0.400993 -3.471754 -0.633404 38 1 0 -1.067255 1.251406 -1.305038 39 1 0 -2.801833 0.107009 -2.519773 40 1 0 -5.983892 -1.470894 0.928272 41 1 0 -5.197392 -0.268610 -3.123818 42 1 0 -3.553442 2.245773 2.320025 43 1 0 3.084899 -1.343458 3.196369 44 1 0 -2.713649 4.514482 -1.072107 45 1 0 5.075159 -0.774647 2.324602 46 1 0 3.137132 -0.264189 -1.476447 47 1 0 7.215459 -0.101762 1.335901 48 1 0 5.298250 0.415118 -2.484150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430733 0.000000 3 F 8.744496 4.675409 0.000000 4 O 4.595886 4.267129 6.292409 0.000000 5 N 5.056926 3.612747 6.180052 2.931895 0.000000 6 N 2.560016 5.332473 8.711924 3.122723 4.814443 7 N 5.913369 4.733705 6.521439 2.773100 1.349565 8 N 7.137108 4.962401 6.344207 4.780259 2.187880 9 N 9.345968 12.854452 15.788454 9.554814 11.122327 10 C 3.849330 2.893517 5.668586 1.404458 2.473922 11 C 2.830230 3.087308 6.363546 2.390122 3.835020 12 C 3.654866 2.960743 6.377676 2.405346 1.448148 13 C 5.008221 2.369524 4.135268 2.417608 2.906534 14 C 3.918020 4.080037 6.375215 2.818621 5.020842 15 C 1.746973 4.142352 7.832287 3.016183 4.302369 16 C 5.222209 1.350311 3.589101 3.734605 3.465273 17 C 6.249038 3.613337 3.610223 2.745145 3.649527 18 C 2.535338 6.254385 9.968431 4.388170 5.656916 19 C 6.530215 2.332548 2.343234 4.864631 4.502883 20 C 7.395799 4.108242 2.353435 4.133913 4.647006 21 C 5.938822 3.807585 6.069857 4.200020 1.340805 22 C 1.710469 6.002269 10.143617 5.124784 5.860018 23 C 7.489884 3.587927 1.339313 4.990807 4.982116 24 C 3.975835 7.635416 11.128440 5.189427 6.621312 25 C 7.054888 5.363591 6.576546 4.013913 2.087996 26 C 4.698282 8.709022 12.423470 6.536312 7.700048 27 C 4.972897 8.082332 11.082347 4.942289 6.766752 28 C 6.072782 9.988469 13.530059 7.465526 8.733164 29 C 6.289825 9.445129 12.304205 6.111648 7.919045 30 C 6.761347 10.324232 13.480724 7.286924 8.835419 31 C 8.185651 11.715750 14.741233 8.514332 10.077898 32 H 2.767257 2.329632 6.071829 3.303002 4.099060 33 H 3.258157 3.891459 7.434621 2.591047 2.072418 34 H 3.393541 2.307688 6.344839 3.353634 2.058701 35 H 4.383049 4.940620 6.928586 2.532163 5.190951 36 H 4.786471 3.887717 5.438486 3.106680 5.164739 37 H 3.829809 4.585816 7.059990 3.847468 5.932829 38 H 5.192846 4.597696 6.379471 0.976572 2.439025 39 H 6.457741 4.491133 4.495475 2.324189 3.846569 40 H 6.933555 2.569940 2.608235 5.837255 5.206288 41 H 8.351531 5.192134 2.596923 4.754409 5.442073 42 H 5.844517 3.434731 6.098434 4.874814 2.130463 43 H 2.445291 6.812591 11.103068 6.169194 6.683901 44 H 7.989303 6.364471 7.067273 4.607698 3.129236 45 H 4.428723 8.667646 12.652426 7.014824 7.898530 46 H 4.904968 7.479144 10.169616 4.047687 6.165412 47 H 6.771209 10.836469 14.517350 8.493285 9.610673 48 H 7.114003 9.934484 12.432535 6.286760 8.264890 6 7 8 9 10 6 N 0.000000 7 N 5.094303 0.000000 8 N 6.965849 2.252667 0.000000 9 N 7.608677 10.734580 12.735391 0.000000 10 C 3.231274 2.969117 4.488115 10.391739 0.000000 11 C 2.494491 4.447345 5.929883 10.046416 1.559940 12 C 3.587931 2.425751 3.605247 10.453801 1.545803 13 C 4.669660 3.409244 4.386378 11.830656 1.533403 14 C 3.018653 5.376575 7.010033 10.085404 2.550095 15 C 1.298437 4.884423 6.488709 8.867776 2.553608 16 C 5.519764 4.296116 4.660467 12.929827 2.574552 17 C 5.495584 3.688514 4.700419 12.222182 2.546897 18 C 1.376550 5.988562 7.756734 6.861717 4.436021 19 C 6.849185 5.215064 5.203251 14.224799 3.864185 20 C 6.830275 4.713453 5.236665 13.574003 3.841997 21 C 6.060018 2.196957 1.323617 12.317081 3.594950 22 C 2.313990 6.459803 7.932393 7.769597 4.804943 23 C 7.391311 5.363893 5.450557 14.494640 4.329274 24 C 2.453284 6.715977 8.617081 5.392290 5.550066 25 C 6.403770 1.322762 1.352578 11.781511 4.116823 26 C 3.743626 7.843262 9.628658 4.830633 6.819467 27 C 2.828446 6.596032 8.679425 4.831186 5.638105 28 C 4.877586 8.718058 10.572067 3.509234 7.924582 29 C 4.213549 7.610184 9.711681 3.509429 6.929548 30 C 5.070084 8.617770 10.614484 2.590971 7.977135 31 C 6.464365 9.756405 11.760365 1.162672 9.296460 32 H 3.327768 4.959106 6.082605 10.933828 2.142236 33 H 2.974167 2.731091 4.162021 9.482691 2.159845 34 H 4.068668 3.300870 3.916537 11.133828 2.193606 35 H 2.788922 5.287628 7.161910 9.302751 2.828963 36 H 4.057098 5.499255 6.959301 11.051172 2.764550 37 H 3.250223 6.381144 7.969371 10.119103 3.498882 38 H 3.789424 1.920984 4.050785 9.741078 1.932028 39 H 5.268864 3.537531 4.939326 11.521281 2.709250 40 H 7.581154 6.051724 5.758562 15.063879 4.726840 41 H 7.571865 5.289064 5.822535 13.982913 4.712048 42 H 6.411116 3.226028 2.152698 12.921183 4.004235 43 H 3.358048 7.318656 8.674529 7.741085 5.824089 44 H 7.106447 2.102387 2.149550 11.947440 4.950599 45 H 4.108487 8.205783 9.826080 5.631445 7.094556 46 H 2.446665 5.914601 8.076400 5.650344 4.880599 47 H 5.844356 9.637208 11.409954 3.492171 8.893675 48 H 4.842196 7.795990 9.960804 3.492732 7.271450 11 12 13 14 15 11 C 0.000000 12 C 2.543895 0.000000 13 C 2.524013 2.526578 0.000000 14 C 1.529562 3.901809 3.066492 0.000000 15 C 1.504686 2.906325 3.871012 2.486038 0.000000 16 C 3.154984 3.098749 1.395185 3.812983 4.486620 17 C 3.570546 3.635287 1.396261 3.628810 4.915932 18 C 3.672411 4.450496 5.905748 4.275587 2.218710 19 C 4.435393 4.400219 2.450317 4.832308 5.824657 20 C 4.744440 4.800044 2.441094 4.682042 6.168851 21 C 4.896184 2.530870 3.609557 6.111121 5.431535 22 C 3.910848 4.571985 6.187103 4.756998 2.436313 23 C 5.069602 5.082589 2.795965 5.174373 6.526124 24 C 4.938560 5.580117 7.045387 5.325983 3.582526 25 C 5.634060 3.475013 4.213488 6.560546 6.142947 26 C 6.169071 6.680295 8.326356 6.619712 4.728351 27 C 5.218955 5.881264 7.079360 5.346282 4.120821 28 C 7.360552 7.820154 9.434326 7.689765 5.975622 29 C 6.581350 7.147034 8.349279 6.620137 5.505951 30 C 7.542480 8.029282 9.449543 7.694531 6.305432 31 C 8.916645 9.354779 10.750145 8.998827 7.715582 32 H 1.094332 2.812225 2.633537 2.149545 2.107360 33 H 2.798768 1.093060 3.463457 4.149632 2.579504 34 H 2.762806 1.089944 2.829950 4.230681 3.124882 35 H 2.165339 4.185284 3.537714 1.091007 2.743972 36 H 2.170604 4.234949 2.691920 1.092992 3.440940 37 H 2.162951 4.699315 4.008091 1.093022 2.718711 38 H 3.220099 2.409775 2.726813 3.781764 3.746076 39 H 3.762283 3.869165 2.130400 3.646370 4.943762 40 H 5.144985 5.084933 3.426300 5.606825 6.464725 41 H 5.629232 5.707590 3.426361 5.391209 7.027066 42 H 5.086498 2.870276 3.919559 6.387263 5.616057 43 H 4.944777 5.449453 7.188752 5.797108 3.496146 44 H 6.481047 4.458019 5.010539 7.275267 6.979253 45 H 6.356954 6.820796 8.581608 6.943994 4.859520 46 H 4.565603 5.322646 6.250496 4.561809 3.713577 47 H 8.300261 8.702287 10.410350 8.674449 6.872155 48 H 7.044250 7.606089 8.610497 6.934944 6.136742 16 17 18 19 20 16 C 0.000000 17 C 2.371198 0.000000 18 C 6.640357 6.814507 0.000000 19 C 1.384622 2.782727 7.998923 0.000000 20 C 2.758232 1.391177 8.149271 2.424706 0.000000 21 C 3.745683 4.286210 6.826989 4.502237 4.967816 22 C 6.654507 7.289162 1.372960 8.007637 8.555910 23 C 2.367535 2.385224 8.645224 1.386520 1.385661 24 C 7.917524 7.797505 1.469649 9.267378 9.165379 25 C 4.877676 4.314409 7.253100 5.542972 5.040185 26 C 9.117243 9.143763 2.509689 10.483635 10.510431 27 C 8.134816 7.596204 2.481144 9.431824 8.963311 28 C 10.316690 10.141696 3.778443 11.674686 11.520431 29 C 9.455923 8.765088 3.760594 10.735967 10.121782 30 C 10.473979 9.977310 4.270775 11.794760 11.349430 31 C 11.820647 11.196329 5.699055 13.126721 12.558368 32 H 2.736673 3.856523 4.305540 3.967666 4.823281 33 H 4.135642 4.487349 3.629499 5.466155 5.742788 34 H 2.891541 4.123668 4.788093 4.167524 5.117348 35 H 4.547632 3.839369 4.089769 5.565799 4.988298 36 H 3.346360 3.002813 5.342256 4.127940 3.842613 37 H 4.526916 4.630799 4.294304 5.488587 5.574227 38 H 4.015197 2.893305 4.929254 5.068823 4.212956 39 H 3.351955 1.084163 6.606485 3.866829 2.148090 40 H 2.152407 3.866114 8.650746 1.083442 3.410909 41 H 3.842270 2.165452 8.917760 3.400480 1.084122 42 H 3.677353 4.781745 7.100258 4.362314 5.343120 43 H 7.573072 8.328531 2.219801 8.915513 9.582010 44 H 5.763482 4.862158 7.957462 6.323779 5.492726 45 H 9.228804 9.525117 2.744144 10.600044 10.867994 46 H 7.386047 6.651557 2.668888 8.635321 8.003553 47 H 11.240458 11.164770 4.653871 12.608392 12.543320 48 H 9.805686 8.858666 4.628165 11.029388 10.179977 21 22 23 24 25 21 C 0.000000 22 C 6.865950 0.000000 23 C 5.039779 8.845088 0.000000 24 C 7.830396 2.537025 9.800984 0.000000 25 C 2.089314 7.654263 5.589840 7.958135 0.000000 26 C 8.832379 3.023064 11.093375 1.402944 9.030579 27 C 8.050232 3.775646 9.772968 1.402367 7.832290 28 C 9.883860 4.406479 12.200304 2.424406 9.869946 29 C 9.188845 4.956926 11.007713 2.425297 8.781721 30 C 10.050302 5.215172 12.166671 2.801320 9.760567 31 C 11.282620 6.619817 13.438072 4.229618 10.844669 32 H 4.931891 4.210248 4.841374 5.685556 6.023716 33 H 3.200939 3.814149 6.125359 4.663953 3.870567 34 H 2.644180 4.596780 5.107369 6.058181 4.134370 35 H 6.395317 4.866862 5.722918 4.890291 6.515882 36 H 6.130240 5.780612 4.311823 6.390302 6.560878 37 H 6.992325 4.638660 5.929121 5.349015 7.579741 38 H 3.676224 5.656455 5.115522 5.627908 3.138794 39 H 4.673638 7.271935 3.372189 7.420316 4.258357 40 H 5.013848 8.509107 2.162179 9.982832 6.292102 41 H 5.752700 9.428378 2.144665 9.837327 5.505080 42 H 1.081205 6.933309 5.138003 8.218279 3.149100 43 H 7.602546 1.080620 9.816485 2.947069 8.460639 44 H 3.135091 8.473484 6.176376 8.522309 1.081470 45 H 8.942456 2.724922 11.329232 2.165046 9.365727 46 H 7.487764 4.041721 8.877739 2.146466 7.170879 47 H 10.711298 5.065458 13.185083 3.407462 10.755487 48 H 9.550280 5.899348 11.168794 3.408645 8.925472 26 27 28 29 30 26 C 0.000000 27 C 2.413964 0.000000 28 C 1.384375 2.787957 0.000000 29 C 2.789156 1.385302 2.426825 0.000000 30 C 2.411084 2.410222 1.402406 1.401194 0.000000 31 C 3.716417 3.716545 2.451651 2.451468 1.428299 32 H 6.806910 6.137117 8.074141 7.516084 8.389023 33 H 5.702421 5.028250 6.817518 6.262575 7.064232 34 H 7.053705 6.557774 8.283481 7.864290 8.647021 35 H 6.245483 4.653293 7.181219 5.842561 7.013047 36 H 7.699877 6.337247 8.754905 7.578465 8.706329 37 H 6.537924 5.501443 7.626412 6.754952 7.725256 38 H 6.922945 5.329552 7.787500 6.405565 7.566004 39 H 8.795927 7.040822 9.686047 8.117345 9.388407 40 H 11.140765 10.254635 12.380514 11.586218 12.589766 41 H 11.208688 9.503472 12.145483 10.584161 11.865754 42 H 9.153653 8.594678 10.284824 9.789003 10.579322 43 H 2.914256 4.322632 4.250684 5.322090 5.296361 44 H 9.592389 8.249691 10.320398 9.079807 10.088581 45 H 1.084891 3.404100 2.129699 3.873963 3.387446 46 H 3.392592 1.084070 3.871954 2.146658 3.396485 47 H 2.146200 3.872652 1.084702 3.409439 2.159116 48 H 3.873987 2.147869 3.409637 1.084839 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788873 0.000000 33 H 8.384682 3.255589 0.000000 34 H 10.011357 2.600483 1.779330 0.000000 35 H 8.253255 3.058782 4.262810 4.742189 0.000000 36 H 9.983901 2.497126 4.715216 4.522129 1.776190 37 H 9.031440 2.474025 4.856272 4.871181 1.774227 38 H 8.737001 4.031684 2.595898 3.460995 3.485922 39 H 10.538792 4.316752 4.524851 4.583131 3.537232 40 H 13.948389 4.492458 6.144169 4.647921 6.435959 41 H 13.011654 5.803286 6.595871 6.117535 5.550334 42 H 11.857472 4.892711 3.583991 2.543290 6.828389 43 H 6.630324 5.142443 4.653784 5.377514 5.923305 44 H 11.076955 6.955196 4.764981 5.186590 7.110961 45 H 4.579397 6.841148 5.855199 7.033561 6.729099 46 H 4.595183 5.568799 4.596479 6.089761 3.762743 47 H 2.674726 8.952444 7.678521 9.101058 8.211444 48 H 2.674662 8.044329 6.788101 8.415256 6.041511 36 37 38 39 40 36 H 0.000000 37 H 1.772490 0.000000 38 H 3.983219 4.816973 0.000000 39 H 3.163033 4.704250 2.407070 0.000000 40 H 4.930563 6.132783 6.047472 4.950181 0.000000 41 H 4.514762 6.282336 4.761979 2.498933 4.299245 42 H 6.394190 7.165947 4.506770 5.344424 4.653781 43 H 6.815872 5.598950 6.651043 8.332572 9.348983 44 H 7.244356 8.325911 3.662313 4.639971 7.107794 45 H 8.027644 6.783245 7.416766 9.289364 11.168576 46 H 5.483835 4.849486 4.472502 6.041327 9.509568 47 H 9.750602 8.558349 8.798236 10.735732 13.276428 48 H 7.809409 7.142437 6.527582 8.106019 11.936850 41 42 43 44 45 41 H 0.000000 42 H 6.217727 0.000000 43 H 10.473606 7.597245 0.000000 44 H 5.766842 4.166397 9.282162 0.000000 45 H 11.639015 9.141975 2.246031 10.008898 0.000000 46 H 8.495772 8.091780 4.796120 7.565106 4.297033 47 H 13.190747 11.065652 4.697305 11.211396 2.451773 48 H 10.537323 10.236398 6.345062 9.109839 4.958770 46 47 48 46 H 0.000000 47 H 4.956656 0.000000 48 H 2.479386 4.305304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760471 0.0623150 0.0596320 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3442565338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000006 0.000095 -0.000010 Rot= 1.000000 0.000035 0.000006 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 1626 990. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107109 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000486 -0.000001793 -0.000000471 2 9 0.000000268 -0.000002707 0.000000039 3 9 0.000001017 0.000001237 0.000000087 4 8 -0.000001448 -0.000000405 0.000001553 5 7 0.000001521 -0.000000361 0.000003385 6 7 -0.000000397 -0.000000398 -0.000001086 7 7 -0.000002517 -0.000004129 -0.000000221 8 7 -0.000001235 -0.000001882 0.000005388 9 7 -0.000000279 0.000002649 -0.000000441 10 6 0.000000492 0.000002535 -0.000000532 11 6 0.000000723 -0.000002126 -0.000000595 12 6 0.000001181 0.000000350 0.000000823 13 6 -0.000000036 0.000000042 -0.000001138 14 6 0.000000096 0.000001778 -0.000003744 15 6 0.000000719 -0.000002975 -0.000002377 16 6 -0.000001072 -0.000000679 -0.000000727 17 6 -0.000000850 0.000001797 -0.000000338 18 6 -0.000000337 -0.000000568 -0.000000643 19 6 0.000001301 -0.000000557 0.000000519 20 6 0.000000303 0.000002177 0.000000644 21 6 -0.000001922 0.000000277 0.000001170 22 6 0.000000183 -0.000003240 -0.000002310 23 6 -0.000001719 0.000001056 -0.000000951 24 6 0.000001209 -0.000000375 -0.000000599 25 6 0.000002278 0.000001436 0.000009254 26 6 0.000000571 -0.000001258 -0.000000914 27 6 -0.000000037 0.000002222 -0.000002762 28 6 0.000000179 -0.000000508 -0.000000605 29 6 -0.000000676 0.000001604 0.000000064 30 6 -0.000000112 0.000001329 -0.000001354 31 6 -0.000000485 0.000001437 0.000000968 32 1 0.000001047 -0.000001205 -0.000002549 33 1 0.000000209 -0.000001130 0.000001694 34 1 0.000000372 -0.000002565 0.000000581 35 1 -0.000000231 0.000001831 -0.000001939 36 1 -0.000000151 0.000001718 -0.000002435 37 1 -0.000000020 0.000000839 -0.000003693 38 1 0.000000137 0.000002236 0.000002688 39 1 0.000000079 0.000002684 0.000000875 40 1 -0.000000095 -0.000001549 -0.000000924 41 1 -0.000000656 0.000003210 0.000000384 42 1 0.000000010 -0.000003053 0.000002776 43 1 0.000000994 -0.000003799 -0.000002179 44 1 -0.000000417 0.000000732 0.000005687 45 1 0.000000548 -0.000001796 -0.000001529 46 1 -0.000000231 0.000001690 -0.000000176 47 1 0.000000256 -0.000001065 -0.000000944 48 1 -0.000000283 0.000003258 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009254 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002626 RMS 0.000000651 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -7.32D-09 DEPred=-9.03D-09 R= 8.10D-01 Trust test= 8.10D-01 RLast= 6.15D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 1 1 1 0 -1 -1 0 0 -1 -1 1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00004 0.00078 0.00209 0.00329 0.00348 Eigenvalues --- 0.00535 0.00923 0.01088 0.01429 0.01476 Eigenvalues --- 0.01665 0.01834 0.01897 0.01985 0.02062 Eigenvalues --- 0.02100 0.02120 0.02139 0.02165 0.02180 Eigenvalues --- 0.02189 0.02206 0.02211 0.02218 0.02237 Eigenvalues --- 0.02249 0.02268 0.02276 0.02287 0.02457 Eigenvalues --- 0.02477 0.02581 0.02870 0.03335 0.03959 Eigenvalues --- 0.04813 0.04900 0.05029 0.05391 0.05595 Eigenvalues --- 0.05679 0.05891 0.06098 0.06268 0.06846 Eigenvalues --- 0.06925 0.08181 0.09028 0.09341 0.12212 Eigenvalues --- 0.13318 0.14704 0.15260 0.15628 0.15791 Eigenvalues --- 0.15870 0.16000 0.16005 0.16009 0.16011 Eigenvalues --- 0.16023 0.16045 0.16085 0.16220 0.16614 Eigenvalues --- 0.17576 0.18581 0.19274 0.21103 0.21918 Eigenvalues --- 0.22227 0.22702 0.22818 0.23450 0.23993 Eigenvalues --- 0.24063 0.24358 0.24674 0.24876 0.24954 Eigenvalues --- 0.25049 0.25546 0.25847 0.26320 0.27408 Eigenvalues --- 0.27846 0.28642 0.29305 0.29829 0.30991 Eigenvalues --- 0.32175 0.33065 0.33541 0.34213 0.34432 Eigenvalues --- 0.34501 0.34537 0.34751 0.34990 0.35135 Eigenvalues --- 0.35400 0.35430 0.35462 0.35510 0.35527 Eigenvalues --- 0.35604 0.35684 0.35900 0.36146 0.36279 Eigenvalues --- 0.38285 0.40557 0.41835 0.42232 0.42594 Eigenvalues --- 0.42783 0.43484 0.44519 0.45494 0.46159 Eigenvalues --- 0.46358 0.46591 0.47238 0.47557 0.47737 Eigenvalues --- 0.48303 0.48536 0.49076 0.50074 0.52223 Eigenvalues --- 0.52961 0.54170 0.56057 0.56928 0.61306 Eigenvalues --- 0.63750 0.66341 1.26779 Eigenvalue 1 is 3.68D-05 Eigenvector: D91 D92 D89 D90 D6 1 -0.29912 -0.26840 -0.24133 -0.21060 0.18998 D8 D53 D49 D15 D14 1 0.18997 -0.18863 -0.18222 0.17367 0.17294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.33613333D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.17635 -0.82365 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00535779 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30130 0.00000 -0.00001 0.00039 0.00038 3.30168 R2 3.23232 0.00000 0.00001 0.00013 0.00014 3.23245 R3 2.55172 0.00000 -0.00001 0.00021 0.00020 2.55192 R4 2.53093 -0.00000 0.00001 -0.00026 -0.00026 2.53068 R5 2.65404 -0.00000 0.00001 -0.00034 -0.00033 2.65371 R6 1.84545 0.00000 0.00001 0.00029 0.00029 1.84575 R7 2.55031 -0.00000 0.00000 -0.00009 -0.00009 2.55022 R8 2.73660 -0.00000 0.00000 -0.00010 -0.00010 2.73650 R9 2.53375 0.00000 -0.00000 0.00018 0.00018 2.53393 R10 2.45369 -0.00000 0.00000 -0.00021 -0.00020 2.45348 R11 2.60130 -0.00000 -0.00000 0.00004 0.00004 2.60134 R12 2.49966 0.00000 0.00000 0.00004 0.00004 2.49970 R13 2.50127 -0.00000 -0.00000 -0.00028 -0.00028 2.50099 R14 2.55600 -0.00000 -0.00000 -0.00010 -0.00010 2.55590 R15 2.19713 0.00000 0.00000 0.00001 0.00001 2.19714 R16 2.94786 0.00000 0.00001 0.00022 0.00023 2.94809 R17 2.92114 -0.00000 0.00000 0.00014 0.00014 2.92129 R18 2.89771 0.00000 0.00003 0.00037 0.00040 2.89811 R19 2.89045 -0.00000 0.00001 0.00019 0.00019 2.89065 R20 2.84344 -0.00000 0.00000 -0.00011 -0.00011 2.84334 R21 2.06799 -0.00000 -0.00000 -0.00029 -0.00030 2.06769 R22 2.06558 0.00000 0.00000 0.00005 0.00005 2.06563 R23 2.05970 -0.00000 -0.00000 0.00002 0.00002 2.05972 R24 2.63652 0.00000 0.00001 0.00011 0.00012 2.63664 R25 2.63855 0.00000 -0.00000 0.00007 0.00007 2.63862 R26 2.06170 -0.00000 -0.00000 -0.00002 -0.00002 2.06169 R27 2.06546 -0.00000 -0.00000 -0.00006 -0.00006 2.06540 R28 2.06551 -0.00000 -0.00000 -0.00011 -0.00011 2.06540 R29 2.61656 -0.00000 -0.00000 -0.00017 -0.00017 2.61639 R30 2.62894 -0.00000 0.00000 -0.00006 -0.00006 2.62888 R31 2.04877 0.00000 -0.00000 0.00003 0.00003 2.04880 R32 2.59452 -0.00000 0.00000 -0.00003 -0.00003 2.59449 R33 2.77723 0.00000 0.00002 -0.00033 -0.00032 2.77692 R34 2.62014 0.00000 0.00001 0.00023 0.00024 2.62038 R35 2.04741 0.00000 0.00000 0.00006 0.00006 2.04747 R36 2.61852 0.00000 -0.00001 0.00007 0.00006 2.61858 R37 2.04869 0.00000 0.00000 0.00010 0.00010 2.04879 R38 2.04318 -0.00000 -0.00000 -0.00004 -0.00004 2.04314 R39 2.04208 0.00000 -0.00000 0.00022 0.00022 2.04230 R40 2.65118 0.00000 0.00001 0.00008 0.00009 2.65127 R41 2.65009 0.00000 0.00001 0.00025 0.00026 2.65035 R42 2.04368 -0.00000 -0.00000 -0.00006 -0.00007 2.04362 R43 2.61609 -0.00000 -0.00001 -0.00025 -0.00026 2.61583 R44 2.05015 -0.00000 0.00000 -0.00004 -0.00004 2.05010 R45 2.61784 -0.00000 -0.00000 -0.00014 -0.00015 2.61770 R46 2.04860 -0.00000 -0.00001 0.00005 0.00005 2.04864 R47 2.65016 0.00000 0.00001 0.00039 0.00039 2.65056 R48 2.04979 0.00000 0.00000 0.00006 0.00006 2.04985 R49 2.64787 0.00000 -0.00000 0.00013 0.00012 2.64800 R50 2.05005 0.00000 0.00000 0.00013 0.00013 2.05018 R51 2.69909 -0.00000 -0.00001 -0.00023 -0.00024 2.69885 A1 1.56377 -0.00000 0.00000 -0.00006 -0.00005 1.56372 A2 1.86923 -0.00000 -0.00001 0.00009 0.00008 1.86931 A3 2.09778 -0.00000 -0.00001 -0.00040 -0.00041 2.09737 A4 1.91098 0.00000 0.00001 0.00001 0.00002 1.91101 A5 2.27372 0.00000 0.00001 0.00045 0.00046 2.27418 A6 1.95559 0.00000 0.00000 0.00002 0.00002 1.95561 A7 1.79354 -0.00000 -0.00001 -0.00022 -0.00023 1.79331 A8 1.79149 -0.00000 -0.00000 -0.00015 -0.00015 1.79133 A9 1.87363 -0.00000 -0.00001 -0.00074 -0.00075 1.87288 A10 1.90486 -0.00000 0.00001 0.00015 0.00016 1.90502 A11 1.93171 0.00000 0.00000 0.00027 0.00028 1.93199 A12 1.91964 0.00000 0.00000 0.00067 0.00067 1.92031 A13 1.90869 -0.00000 0.00001 0.00043 0.00044 1.90913 A14 1.92466 -0.00000 -0.00001 -0.00078 -0.00079 1.92388 A15 1.94178 -0.00000 -0.00000 -0.00093 -0.00093 1.94084 A16 1.96971 0.00000 0.00000 -0.00037 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0.00081 1.02340 D60 -3.11723 -0.00000 0.00008 0.00008 0.00016 -3.11706 D61 1.06335 -0.00000 0.00008 0.00024 0.00032 1.06368 D62 -1.02534 0.00000 0.00009 0.00037 0.00046 -1.02488 D63 1.91748 0.00000 -0.00010 -0.00242 -0.00253 1.91495 D64 -1.25148 0.00000 -0.00010 -0.00201 -0.00211 -1.25359 D65 -2.18543 -0.00000 -0.00011 -0.00349 -0.00359 -2.18902 D66 0.92880 -0.00000 -0.00010 -0.00308 -0.00318 0.92562 D67 -0.12040 -0.00000 -0.00010 -0.00307 -0.00318 -0.12358 D68 2.99383 0.00000 -0.00010 -0.00267 -0.00276 2.99106 D69 -0.00182 -0.00000 -0.00004 -0.00102 -0.00106 -0.00288 D70 3.14069 -0.00000 -0.00003 -0.00137 -0.00140 3.13929 D71 3.13599 -0.00000 -0.00000 0.00078 0.00078 3.13677 D72 -0.00468 -0.00000 0.00000 0.00044 0.00044 -0.00424 D73 -3.14143 0.00000 0.00003 0.00132 0.00135 -3.14009 D74 0.00847 0.00000 0.00003 0.00133 0.00136 0.00983 D75 0.00385 0.00000 -0.00000 -0.00045 -0.00045 0.00340 D76 -3.12943 -0.00000 -0.00000 -0.00043 -0.00043 -3.12987 D77 -3.13859 0.00000 0.00000 -0.00056 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-0.00016 -0.00015 -0.00004 D96 -3.14006 0.00000 0.00001 -0.00009 -0.00009 -3.14015 D97 3.14075 0.00000 0.00000 0.00005 0.00005 3.14080 D98 -0.00228 -0.00000 0.00000 -0.00001 -0.00001 -0.00230 D99 -0.00212 0.00000 -0.00000 0.00017 0.00017 -0.00195 D100 3.13804 -0.00000 -0.00000 0.00010 0.00010 3.13814 D101 -3.14125 0.00000 -0.00009 0.00006 -0.00003 -3.14128 D102 0.00173 -0.00000 -0.00023 0.00005 -0.00018 0.00155 D103 0.00013 -0.00000 -0.00009 -0.00055 -0.00064 -0.00051 D104 -3.14007 -0.00000 -0.00023 -0.00056 -0.00079 -3.14086 D105 3.14151 0.00000 0.00007 -0.00020 -0.00012 3.14139 D106 0.00087 -0.00000 0.00006 0.00013 0.00019 0.00106 D107 0.00012 0.00000 0.00007 0.00040 0.00047 0.00059 D108 -3.14052 0.00000 0.00005 0.00073 0.00079 -3.13973 D109 -0.00031 0.00000 0.00005 0.00040 0.00045 0.00013 D110 -3.14117 -0.00000 -0.00003 0.00003 0.00000 -3.14117 D111 3.13991 0.00000 0.00019 0.00041 0.00060 3.14051 D112 -0.00095 0.00000 0.00011 0.00004 0.00015 -0.00080 D113 -0.00019 -0.00000 -0.00001 -0.00010 -0.00011 -0.00030 D114 -3.14147 -0.00000 -0.00002 0.00010 0.00007 -3.14140 D115 3.14044 0.00000 0.00000 -0.00044 -0.00043 3.14001 D116 -0.00084 0.00000 -0.00001 -0.00024 -0.00025 -0.00109 D117 0.00025 0.00000 0.00001 -0.00009 -0.00008 0.00017 D118 -3.14125 -0.00000 -0.00002 -0.00040 -0.00042 3.14152 D119 3.14111 0.00000 0.00009 0.00028 0.00037 3.14147 D120 -0.00039 0.00000 0.00005 -0.00003 0.00002 -0.00037 D121 0.00000 -0.00000 -0.00003 -0.00006 -0.00009 -0.00009 D122 3.14150 0.00000 0.00000 0.00025 0.00026 -3.14143 D123 3.14129 -0.00000 -0.00002 -0.00026 -0.00027 3.14102 D124 -0.00040 0.00000 0.00001 0.00006 0.00007 -0.00033 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.029762 0.000006 NO RMS Displacement 0.005359 0.000004 NO Predicted change in Energy=-6.461257D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751674 -1.697277 2.562673 2 9 0 -3.565482 -1.145853 1.725147 3 9 0 -6.997652 -1.090253 -1.449230 4 8 0 -0.863395 0.298055 -1.245177 5 7 0 -2.139584 2.030135 0.745256 6 7 0 1.551903 -1.020754 0.226854 7 7 0 -1.834961 2.738268 -0.362423 8 7 0 -3.516278 3.730542 0.761795 9 7 0 8.659868 0.906940 -1.682129 10 6 0 -1.555232 -0.207369 -0.132558 11 6 0 -0.883249 -1.560487 0.256423 12 6 0 -1.438197 0.797187 1.036591 13 6 0 -3.029735 -0.451570 -0.476317 14 6 0 -0.801208 -2.503089 -0.945510 15 6 0 0.480705 -1.381162 0.865834 16 6 0 -3.962674 -0.903949 0.457334 17 6 0 -3.506849 -0.227379 -1.769278 18 6 0 2.651851 -0.964448 1.052622 19 6 0 -5.297024 -1.126313 0.162389 20 6 0 -4.837664 -0.436446 -2.116424 21 6 0 -3.143991 2.631828 1.398818 22 6 0 2.403476 -1.301713 2.360117 23 6 0 -5.711691 -0.882940 -1.138229 24 6 0 3.948454 -0.566699 0.486946 25 6 0 -2.689377 3.746641 -0.308390 26 6 0 5.109624 -0.507722 1.272176 27 6 0 4.035980 -0.234706 -0.872887 28 6 0 6.321658 -0.130213 0.720290 29 6 0 5.243160 0.144433 -1.436642 30 6 0 6.395467 0.198838 -0.641183 31 6 0 7.643730 0.588987 -1.215029 32 1 0 -1.523336 -2.014003 1.019201 33 1 0 -0.381738 1.028903 1.194819 34 1 0 -1.857300 0.389555 1.956478 35 1 0 -0.147269 -2.084170 -1.711766 36 1 0 -1.792600 -2.663282 -1.376838 37 1 0 -0.400413 -3.471295 -0.634846 38 1 0 -1.063592 1.252550 -1.298628 39 1 0 -2.800019 0.113901 -2.517179 40 1 0 -5.984542 -1.476651 0.922980 41 1 0 -5.195794 -0.259446 -3.124317 42 1 0 -3.558922 2.245624 2.319488 43 1 0 3.086343 -1.341051 3.196859 44 1 0 -2.708219 4.515256 -1.068903 45 1 0 5.073727 -0.759313 2.326857 46 1 0 3.139047 -0.278226 -1.480243 47 1 0 7.213311 -0.088416 1.336613 48 1 0 5.299607 0.399369 -2.489661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432082 0.000000 3 F 8.747337 4.675420 0.000000 4 O 4.592333 4.267197 6.292705 0.000000 5 N 5.055293 3.616666 6.176845 2.930970 0.000000 6 N 2.560098 5.333682 8.712576 3.120865 4.817026 7 N 5.909393 4.736987 6.518596 2.770891 1.349518 8 N 7.135811 4.970884 6.344183 4.779926 2.187908 9 N 9.345578 12.856231 15.786100 9.552708 11.125733 10 C 3.847845 2.893600 5.668602 1.404284 2.473550 11 C 2.830279 3.086008 6.365241 2.389430 3.835349 12 C 3.653330 2.962238 6.375678 2.405409 1.448095 13 C 5.008623 2.369704 4.135074 2.417874 2.905766 14 C 3.920221 4.076237 6.375402 2.817814 5.019967 15 C 1.747174 4.143117 7.833899 3.013759 4.303185 16 C 5.223687 1.350418 3.588981 3.734821 3.466325 17 C 6.249914 3.613591 3.610081 2.745653 3.645362 18 C 2.535343 6.256231 9.969352 4.385288 5.658608 19 C 6.532543 2.332560 2.343235 4.864888 4.502480 20 C 7.397590 4.108451 2.353330 4.134413 4.642507 21 C 5.939016 3.815103 6.067615 4.199800 1.340899 22 C 1.710541 6.004660 10.145790 5.121509 5.860750 23 C 7.492324 3.588072 1.339177 4.991208 4.979304 24 C 3.975708 7.637263 11.128347 5.186708 6.623781 25 C 7.051247 5.370227 6.577104 4.013044 2.087783 26 C 4.698101 8.710330 12.423023 6.531715 7.698661 27 C 4.972812 8.084688 11.081749 4.942298 6.773882 28 C 6.072461 9.989835 13.528951 7.461331 8.732717 29 C 6.289663 9.447429 12.302929 6.111487 7.925999 30 C 6.761091 10.326094 13.479256 7.284624 8.838720 31 C 8.185259 11.717539 14.739225 8.512152 10.081312 32 H 2.767362 2.328605 6.075738 3.302809 4.099983 33 H 3.253875 3.891919 7.433178 2.592242 2.072341 34 H 3.395451 2.308436 6.341285 3.353627 2.058700 35 H 4.385045 4.937306 6.927087 2.530917 5.189777 36 H 4.788136 3.881754 5.438036 3.106488 5.162543 37 H 3.833872 4.582020 7.060888 3.846408 5.932548 38 H 5.187131 4.599457 6.381573 0.976728 2.437183 39 H 6.457538 4.491130 4.495623 2.324309 3.840783 40 H 6.936417 2.569971 2.608271 5.837519 5.206999 41 H 8.353538 5.192392 2.596699 4.755171 5.436561 42 H 5.846952 3.443167 6.095586 4.875010 2.130531 43 H 2.445356 6.815483 11.105673 6.165937 6.684726 44 H 7.984659 6.371010 7.068635 4.606434 3.128953 45 H 4.428942 8.668760 12.652531 7.009057 7.893944 46 H 4.904939 7.481845 10.169219 4.050544 6.176190 47 H 6.770850 10.837505 14.516063 8.488121 9.608049 48 H 7.113769 9.936907 12.430770 6.288211 8.274397 6 7 8 9 10 6 N 0.000000 7 N 5.093952 0.000000 8 N 6.967599 2.252842 0.000000 9 N 7.608113 10.734842 12.735935 0.000000 10 C 3.231882 2.967805 4.489177 10.391878 0.000000 11 C 2.494425 4.446125 5.931545 10.045759 1.560062 12 C 3.591836 2.425377 3.605343 10.458223 1.545878 13 C 4.670100 3.408156 4.388589 11.829893 1.533612 14 C 3.018094 5.374055 7.010325 10.083793 2.549465 15 C 1.298328 4.882687 6.489700 8.867144 2.553353 16 C 5.520628 4.297082 4.665884 12.930012 2.574680 17 C 5.495904 3.683682 4.698037 12.219791 2.547168 18 C 1.376571 5.986981 7.757146 6.861285 4.435917 19 C 6.850045 5.215007 5.207628 14.224318 3.864255 20 C 6.830735 4.708668 5.233927 13.571171 3.842208 21 C 6.063520 2.197011 1.323468 12.320656 3.595873 22 C 2.314071 6.457400 7.932320 7.769192 4.804413 23 C 7.392040 5.361349 5.451068 14.492799 4.329426 24 C 2.453012 6.715067 8.617658 5.392024 5.550086 25 C 6.403358 1.322786 1.352524 11.779492 4.117208 26 C 3.743431 7.838088 9.624424 4.830469 6.817902 27 C 2.828062 6.600537 8.685158 4.831001 5.640078 28 C 4.877202 8.713833 10.568450 3.509207 7.923301 29 C 4.213105 7.614573 9.717049 3.509356 6.931272 30 C 5.069615 8.617793 10.615270 2.590848 7.977300 31 C 6.463794 9.756635 11.761078 1.162676 9.296602 32 H 3.327380 4.958838 6.085875 10.932829 2.142777 33 H 2.979432 2.731079 4.160734 9.489065 2.160413 34 H 4.074707 3.300644 3.916844 11.140825 2.193544 35 H 2.788600 5.284406 7.160978 9.301252 2.828187 36 H 4.056529 5.496142 6.958865 11.049605 2.763346 37 H 3.249496 6.378935 7.970299 10.117037 3.498444 38 H 3.786268 1.918033 4.049871 9.737156 1.932044 39 H 5.268433 3.530101 4.934044 11.517605 2.709083 40 H 7.582245 6.052836 5.764822 15.064092 4.726947 41 H 7.572408 5.282949 5.817443 13.979261 4.712433 42 H 6.416297 3.226048 2.152489 12.926865 4.005556 43 H 3.358276 7.316321 8.674398 7.740941 5.823612 44 H 7.104578 2.102232 2.149463 11.942756 4.950688 45 H 4.108723 8.197272 9.818167 5.631055 7.092000 46 H 2.446334 5.923641 8.086427 5.650207 4.884417 47 H 5.844002 9.630581 11.403461 3.492286 8.891567 48 H 4.841640 7.803695 9.969378 3.493007 7.274124 11 12 13 14 15 11 C 0.000000 12 C 2.544653 0.000000 13 C 2.524680 2.526119 0.000000 14 C 1.529664 3.902090 3.065160 0.000000 15 C 1.504630 2.908014 3.871525 2.486563 0.000000 16 C 3.155038 3.098772 1.395251 3.810523 4.487563 17 C 3.572663 3.633449 1.396297 3.630144 4.916871 18 C 3.672346 4.453326 5.906024 4.275929 2.218651 19 C 4.436075 4.399389 2.450270 4.830664 5.825971 20 C 4.746711 4.797887 2.441062 4.683484 6.170202 21 C 4.898114 2.531175 3.610613 6.111618 5.433836 22 C 3.910890 4.573353 6.187721 4.758202 2.436441 23 C 5.071290 5.080887 2.795907 5.174444 6.527654 24 C 4.938229 5.583754 7.045300 5.325489 3.582204 25 C 5.634423 3.474724 4.215332 6.559744 6.141872 26 C 6.168840 6.680737 8.325236 6.620994 4.728097 27 C 5.218414 5.888763 7.080157 5.343148 4.120375 28 C 7.360132 7.821475 9.433117 7.690296 5.975181 29 C 6.580737 7.154264 8.349745 6.617021 5.505435 30 C 7.541925 8.033632 9.449056 7.693190 6.304912 31 C 8.915984 9.359195 10.749480 8.997253 7.714947 32 H 1.094175 2.812533 2.635718 2.149597 2.107176 33 H 2.799472 1.093085 3.463580 4.151137 2.580785 34 H 2.764350 1.089956 2.828531 4.231342 3.129091 35 H 2.165566 4.185950 3.535580 1.090998 2.744558 36 H 2.170395 4.233802 2.689444 1.092960 3.441123 37 H 2.163025 4.700067 4.007144 1.092964 2.719755 38 H 3.219299 2.408512 2.728725 3.781318 3.742484 39 H 3.764366 3.866615 2.130175 3.648839 4.944001 40 H 5.145339 5.084535 3.426325 5.604621 6.466205 41 H 5.632064 5.705187 3.426459 5.393840 7.028669 42 H 5.089395 2.870761 3.920641 6.388699 5.620077 43 H 4.944894 5.450714 7.189562 5.798500 3.496374 44 H 6.480869 4.457588 5.012374 7.273863 6.977119 45 H 6.357212 6.818552 8.580128 6.947231 4.859747 46 H 4.564983 5.333117 6.252343 4.556487 3.713129 47 H 8.299885 8.701891 10.408583 8.675901 6.871740 48 H 7.043417 7.615163 8.611364 6.930268 6.136078 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.641534 6.814394 0.000000 19 C 1.384532 2.782831 8.000208 0.000000 20 C 2.758332 1.391146 8.149507 2.424854 0.000000 21 C 3.749446 4.282937 6.829702 4.504212 4.963844 22 C 6.656326 7.289584 1.372946 8.009899 8.556998 23 C 2.367557 2.385228 8.646115 1.386646 1.385693 24 C 7.918369 7.796616 1.469480 9.268084 9.164625 25 C 4.882173 4.312225 7.250891 5.546814 5.038089 26 C 9.117431 9.141807 2.509472 10.483921 10.508864 27 C 8.136083 7.595909 2.481113 9.432483 8.962624 28 C 10.316749 10.139376 3.778079 11.674641 11.518298 29 C 9.456935 8.764219 3.760443 10.736255 10.120401 30 C 10.474444 9.975476 4.270465 11.794749 11.347385 31 C 11.820925 11.194153 5.698619 13.126410 12.555843 32 H 2.738300 3.860306 4.305214 3.970245 4.827587 33 H 4.135566 4.486695 3.632675 5.465429 5.741677 34 H 2.890188 4.121028 4.794030 4.165131 5.114037 35 H 4.544803 3.838979 4.090317 5.563266 4.987840 36 H 3.341955 3.004377 5.342420 4.124620 3.844242 37 H 4.524801 4.632480 4.295131 5.487379 5.576251 38 H 4.017284 2.895031 4.924223 5.071046 4.214868 39 H 3.351942 1.084176 6.605240 3.866944 2.148368 40 H 2.152386 3.866251 8.652540 1.083474 3.411061 41 H 3.842420 2.165570 8.917924 3.400608 1.084174 42 H 3.681093 4.778751 7.105153 4.363947 5.339101 43 H 7.575268 8.329043 2.219992 8.918238 9.583275 44 H 5.768088 4.860135 7.953513 6.328135 5.491009 45 H 9.228900 9.523002 2.744311 10.600571 10.866585 46 H 7.387840 6.652373 2.669019 8.636249 8.003604 47 H 11.240146 11.161886 4.653494 12.608114 12.540757 48 H 9.806797 8.858071 4.627999 11.029491 10.178514 21 22 23 24 25 21 C 0.000000 22 C 6.868132 0.000000 23 C 5.038182 8.847019 0.000000 24 C 7.833572 2.536921 9.801000 0.000000 25 C 2.089029 7.651403 5.590710 7.956020 0.000000 26 C 8.831476 3.022792 11.092867 1.402990 9.023425 27 C 8.057893 3.775697 9.772804 1.402507 7.835828 28 C 9.883713 4.406086 12.199270 2.424266 9.863414 29 C 9.196263 4.956865 11.006966 2.425317 8.784873 30 C 10.053970 5.214925 12.165549 2.801178 9.758691 31 C 11.286288 6.619416 13.436508 4.229349 10.842779 32 H 4.935015 4.210139 4.845217 5.684934 6.025544 33 H 3.200160 3.814067 6.124268 4.668789 3.869230 34 H 2.644682 4.601905 5.104193 6.064712 4.134248 35 H 6.395053 4.868139 5.721424 4.889990 6.513842 36 H 6.129332 5.781501 4.311129 6.389761 6.559947 37 H 6.993648 4.640979 5.929810 5.348620 7.579217 38 H 3.675144 5.650773 5.117702 5.623037 3.137553 39 H 4.668329 7.271062 3.372393 7.418212 4.252974 40 H 5.017444 8.512040 2.162296 9.984115 6.297394 41 H 5.747008 9.429435 2.144630 9.836305 5.500937 42 H 1.081182 6.937971 5.135965 8.223628 3.148795 43 H 7.604852 1.080736 9.818771 2.947284 8.457560 44 H 3.134780 8.469046 6.177877 8.518112 1.081436 45 H 8.938232 2.724985 11.329050 2.165321 9.354888 46 H 7.498931 4.041899 8.877963 2.146669 7.179368 47 H 10.708749 5.064994 13.183771 3.407343 10.746019 48 H 9.560255 5.899288 11.167783 3.408679 8.932302 26 27 28 29 30 26 C 0.000000 27 C 2.414238 0.000000 28 C 1.384239 2.788092 0.000000 29 C 2.789414 1.385225 2.427127 0.000000 30 C 2.411133 2.410151 1.402615 1.401260 0.000000 31 C 3.716269 3.716368 2.451648 2.451424 1.428172 32 H 6.806544 6.136114 8.073534 7.515017 8.388146 33 H 5.702828 5.038685 6.819402 6.272667 7.070390 34 H 7.057719 6.567020 8.288165 7.873365 8.654039 35 H 6.246921 4.650141 7.181912 5.839443 7.011824 36 H 7.700935 6.334373 8.755316 7.575536 8.705019 37 H 6.540643 5.496704 7.627940 6.750280 7.723594 38 H 6.914925 5.329054 7.780102 6.404849 7.561753 39 H 8.792501 7.039609 9.682241 8.115492 9.385283 40 H 11.141870 10.255653 12.381298 11.586933 12.590413 41 H 11.206803 9.502378 12.142875 10.582208 11.863107 42 H 9.155406 8.603826 10.287268 9.797967 10.585120 43 H 2.914190 4.323036 4.250504 5.322391 5.296425 44 H 9.582778 8.251350 10.311172 9.080955 10.084221 45 H 1.084868 3.404482 2.129356 3.874196 3.387375 46 H 3.392882 1.084095 3.872113 2.146586 3.396451 47 H 2.146036 3.872819 1.084734 3.409788 2.159411 48 H 3.874316 2.147734 3.410107 1.084909 2.158239 31 32 33 34 35 31 C 0.000000 32 H 9.787872 0.000000 33 H 8.391008 3.254745 0.000000 34 H 10.018373 2.601367 1.779374 0.000000 35 H 8.251799 3.058867 4.265494 4.743368 0.000000 36 H 9.982372 2.497012 4.715525 4.520508 1.776136 37 H 9.029437 2.473970 4.857963 4.872745 1.774247 38 H 8.732970 4.031633 2.594653 3.459834 3.484829 39 H 10.535330 4.320171 4.523742 4.580209 3.537978 40 H 13.948754 4.494481 6.143542 4.645963 6.433096 41 H 13.008405 5.808111 6.594688 6.114018 5.550903 42 H 11.863248 4.896813 3.583265 2.544068 6.829165 43 H 6.630202 5.142392 4.653216 5.382671 5.924784 44 H 11.072479 6.956677 4.763572 5.186367 7.108035 45 H 4.579059 6.841452 5.851609 7.035355 6.732350 46 H 4.595058 5.567582 4.610908 6.100858 3.756982 47 H 2.674885 8.951963 7.678104 9.104322 8.213026 48 H 2.674987 8.042949 6.800690 8.425531 6.036683 36 37 38 39 40 36 H 0.000000 37 H 1.772462 0.000000 38 H 3.983881 4.816132 0.000000 39 H 3.166704 4.706901 2.407606 0.000000 40 H 4.926423 6.130899 6.049779 4.950327 0.000000 41 H 4.518168 6.285627 4.763860 2.499549 4.299340 42 H 6.393753 7.168502 4.505955 5.339806 4.657167 43 H 6.816970 5.601550 6.645158 8.331648 9.352532 44 H 7.243244 8.324624 3.660986 4.634420 7.113708 45 H 8.030498 6.789164 7.406648 9.285638 11.170084 46 H 5.479081 4.841298 4.476432 6.041648 9.510604 47 H 9.751881 8.561503 8.789187 10.731236 13.277109 48 H 7.804972 7.135307 6.529684 8.104701 11.937235 41 42 43 44 45 41 H 0.000000 42 H 6.212064 0.000000 43 H 10.474775 7.602207 0.000000 44 H 5.762858 4.166068 9.277392 0.000000 45 H 11.637364 9.140696 2.246112 9.995547 0.000000 46 H 8.495464 8.103738 4.796629 7.572133 4.297493 47 H 13.187685 11.065929 4.696965 11.198976 2.451226 48 H 10.535192 10.247443 6.345400 9.115062 4.959074 46 47 48 46 H 0.000000 47 H 4.956847 0.000000 48 H 2.479128 4.305876 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759729 0.0623071 0.0596395 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3237074241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000111 -0.000370 -0.000358 Rot= 1.000000 -0.000034 -0.000013 0.000004 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1668 1510. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3200 2883. Error on total polarization charges = 0.01058 SCF Done: E(RPBE1PBE) = -1793.75106851 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000035709 -0.000083915 -0.000072698 2 9 -0.000010555 0.000001769 -0.000080485 3 9 -0.000103790 -0.000012089 -0.000019540 4 8 -0.000010095 0.000171780 -0.000075881 5 7 -0.000118220 -0.000049262 -0.000000825 6 7 0.000030251 0.000059112 0.000007107 7 7 0.000109936 0.000330444 0.000312269 8 7 0.000100024 0.000108718 -0.000013441 9 7 0.000008988 -0.000010510 -0.000003937 10 6 -0.000024997 -0.000091144 0.000073165 11 6 -0.000018948 0.000087607 -0.000119297 12 6 -0.000071463 -0.000130490 -0.000016690 13 6 0.000025365 0.000061216 0.000062032 14 6 0.000030292 0.000013723 0.000085840 15 6 -0.000074970 -0.000030887 0.000077614 16 6 0.000109185 0.000020198 0.000033005 17 6 0.000097051 -0.000033373 0.000078861 18 6 -0.000017953 -0.000152412 -0.000043568 19 6 -0.000100192 -0.000007070 -0.000090598 20 6 -0.000054516 -0.000004843 -0.000019065 21 6 0.000150231 -0.000133336 0.000128899 22 6 -0.000037319 0.000107351 0.000092123 23 6 0.000141547 -0.000008675 0.000083654 24 6 0.000059457 0.000065291 -0.000052689 25 6 -0.000189930 -0.000099600 -0.000365263 26 6 -0.000044209 -0.000045485 -0.000048225 27 6 -0.000047298 -0.000028240 0.000135044 28 6 0.000084766 0.000076792 -0.000190694 29 6 0.000070489 0.000027145 0.000000782 30 6 -0.000061910 -0.000053383 0.000123876 31 6 0.000059363 0.000042437 -0.000032072 32 1 -0.000089968 -0.000026160 0.000039201 33 1 -0.000004266 -0.000017862 -0.000016946 34 1 0.000013211 -0.000011384 0.000006116 35 1 0.000004825 0.000007176 0.000014521 36 1 -0.000008344 -0.000018955 -0.000015122 37 1 0.000019401 -0.000034975 -0.000001341 38 1 -0.000022300 -0.000106953 -0.000054461 39 1 -0.000032861 -0.000000889 -0.000025758 40 1 0.000012630 0.000007738 -0.000017665 41 1 0.000023117 0.000002640 0.000028408 42 1 0.000006801 -0.000027482 0.000019215 43 1 -0.000045352 0.000019931 -0.000074677 44 1 0.000001909 0.000037759 0.000000312 45 1 -0.000054400 -0.000009870 0.000010690 46 1 0.000018856 -0.000016993 0.000024684 47 1 -0.000003221 0.000004616 -0.000038256 48 1 0.000033670 -0.000007207 0.000051776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365263 RMS 0.000081380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263429 RMS 0.000054768 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= 2.58D-06 DEPred=-6.46D-08 R=-3.99D+01 Trust test=-3.99D+01 RLast= 2.09D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 1 1 1 0 -1 -1 0 0 -1 -1 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00002 0.00151 0.00254 0.00345 0.00489 Eigenvalues --- 0.00510 0.00976 0.01271 0.01415 0.01470 Eigenvalues --- 0.01792 0.01886 0.01916 0.01984 0.02071 Eigenvalues --- 0.02113 0.02130 0.02140 0.02167 0.02182 Eigenvalues --- 0.02199 0.02206 0.02210 0.02219 0.02239 Eigenvalues --- 0.02246 0.02269 0.02277 0.02287 0.02428 Eigenvalues --- 0.02512 0.02789 0.03020 0.03579 0.04477 Eigenvalues --- 0.04828 0.04907 0.05089 0.05559 0.05576 Eigenvalues --- 0.05649 0.05866 0.06285 0.06480 0.06866 Eigenvalues --- 0.07233 0.07963 0.08856 0.08980 0.11192 Eigenvalues --- 0.12621 0.14444 0.15463 0.15557 0.15815 Eigenvalues --- 0.15954 0.15969 0.16004 0.16009 0.16011 Eigenvalues --- 0.16015 0.16038 0.16083 0.16456 0.16661 Eigenvalues --- 0.17390 0.18376 0.19689 0.20824 0.21859 Eigenvalues --- 0.22350 0.22417 0.22726 0.23440 0.23643 Eigenvalues --- 0.24194 0.24359 0.24734 0.24868 0.24959 Eigenvalues --- 0.25027 0.25775 0.25809 0.26392 0.27521 Eigenvalues --- 0.27845 0.28674 0.29276 0.29898 0.30251 Eigenvalues --- 0.31932 0.33136 0.34032 0.34242 0.34474 Eigenvalues --- 0.34499 0.34539 0.34831 0.35171 0.35274 Eigenvalues --- 0.35403 0.35431 0.35439 0.35499 0.35531 Eigenvalues --- 0.35598 0.35680 0.35873 0.36162 0.36565 Eigenvalues --- 0.38480 0.40724 0.41881 0.42272 0.42612 Eigenvalues --- 0.43138 0.43886 0.44504 0.45534 0.46064 Eigenvalues --- 0.46260 0.46474 0.47093 0.47415 0.47726 Eigenvalues --- 0.48081 0.48856 0.48914 0.50262 0.52187 Eigenvalues --- 0.52736 0.54069 0.56011 0.56847 0.61554 Eigenvalues --- 0.63859 0.66556 1.26403 Eigenvalue 1 is 2.06D-05 Eigenvector: D92 D91 D90 D89 D65 1 -0.45765 -0.45263 -0.42386 -0.41884 -0.17641 D67 D63 D66 D68 D64 1 -0.15937 -0.15794 -0.15585 -0.13881 -0.13738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.19246543D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02057 0.67811 0.30132 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00474987 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30168 -0.00006 -0.00037 0.00001 -0.00036 3.30132 R2 3.23245 -0.00002 -0.00014 0.00001 -0.00013 3.23233 R3 2.55192 -0.00008 -0.00020 0.00001 -0.00019 2.55173 R4 2.53068 0.00011 0.00025 -0.00001 0.00024 2.53092 R5 2.65371 0.00011 0.00032 -0.00001 0.00031 2.65402 R6 1.84575 -0.00010 -0.00029 -0.00000 -0.00029 1.84546 R7 2.55022 0.00009 0.00009 -0.00000 0.00008 2.55030 R8 2.73650 0.00011 0.00010 0.00000 0.00010 2.73660 R9 2.53393 -0.00011 -0.00017 0.00001 -0.00017 2.53376 R10 2.45348 0.00009 0.00020 -0.00001 0.00019 2.45368 R11 2.60134 0.00002 -0.00003 -0.00001 -0.00004 2.60130 R12 2.49970 -0.00004 -0.00004 0.00000 -0.00004 2.49966 R13 2.50099 0.00019 0.00028 -0.00001 0.00027 2.50126 R14 2.55590 0.00002 0.00010 -0.00001 0.00010 2.55600 R15 2.19714 0.00001 -0.00001 -0.00000 -0.00001 2.19713 R16 2.94809 -0.00001 -0.00022 0.00001 -0.00021 2.94788 R17 2.92129 0.00003 -0.00014 -0.00000 -0.00014 2.92114 R18 2.89811 -0.00011 -0.00039 -0.00001 -0.00040 2.89771 R19 2.89065 -0.00005 -0.00019 -0.00001 -0.00020 2.89045 R20 2.84334 0.00000 0.00010 -0.00000 0.00010 2.84344 R21 2.06769 0.00009 0.00029 0.00001 0.00030 2.06799 R22 2.06563 -0.00001 -0.00005 0.00000 -0.00005 2.06559 R23 2.05972 0.00000 -0.00002 0.00000 -0.00002 2.05970 R24 2.63664 -0.00007 -0.00013 -0.00000 -0.00013 2.63651 R25 2.63862 -0.00006 -0.00007 -0.00000 -0.00007 2.63855 R26 2.06169 -0.00001 0.00001 -0.00000 0.00001 2.06170 R27 2.06540 0.00002 0.00006 0.00000 0.00006 2.06546 R28 2.06540 0.00004 0.00011 0.00000 0.00011 2.06551 R29 2.61639 0.00007 0.00017 -0.00000 0.00017 2.61655 R30 2.62888 0.00002 0.00006 -0.00000 0.00005 2.62894 R31 2.04880 -0.00000 -0.00002 0.00000 -0.00002 2.04877 R32 2.59449 0.00000 0.00003 -0.00000 0.00003 2.59452 R33 2.77692 0.00012 0.00031 0.00001 0.00032 2.77724 R34 2.62038 -0.00009 -0.00023 -0.00000 -0.00024 2.62014 R35 2.04747 -0.00002 -0.00006 -0.00000 -0.00006 2.04741 R36 2.61858 -0.00002 -0.00006 -0.00000 -0.00006 2.61852 R37 2.04879 -0.00003 -0.00010 -0.00000 -0.00010 2.04869 R38 2.04314 0.00002 0.00004 0.00000 0.00004 2.04318 R39 2.04230 -0.00009 -0.00022 -0.00001 -0.00022 2.04207 R40 2.65127 -0.00004 -0.00008 -0.00000 -0.00009 2.65118 R41 2.65035 -0.00013 -0.00026 -0.00001 -0.00027 2.65009 R42 2.04362 0.00003 0.00006 0.00000 0.00006 2.04368 R43 2.61583 0.00013 0.00025 0.00000 0.00026 2.61609 R44 2.05010 0.00002 0.00004 0.00000 0.00004 2.05015 R45 2.61770 0.00009 0.00014 0.00000 0.00015 2.61784 R46 2.04864 -0.00003 -0.00005 -0.00000 -0.00005 2.04859 R47 2.65056 -0.00018 -0.00039 -0.00001 -0.00040 2.65016 R48 2.04985 -0.00002 -0.00006 -0.00000 -0.00006 2.04979 R49 2.64800 -0.00007 -0.00012 -0.00001 -0.00013 2.64787 R50 2.05018 -0.00005 -0.00013 -0.00000 -0.00013 2.05005 R51 2.69885 0.00008 0.00024 0.00001 0.00024 2.69910 A1 1.56372 0.00001 0.00005 -0.00001 0.00004 1.56376 A2 1.86931 0.00005 -0.00008 -0.00001 -0.00008 1.86923 A3 2.09737 0.00014 0.00041 0.00001 0.00041 2.09778 A4 1.91101 -0.00006 -0.00002 -0.00001 -0.00003 1.91098 A5 2.27418 -0.00008 -0.00046 0.00001 -0.00045 2.27373 A6 1.95561 0.00001 -0.00002 0.00001 -0.00001 1.95560 A7 1.79331 0.00016 0.00023 0.00001 0.00024 1.79354 A8 1.79133 0.00008 0.00015 0.00000 0.00015 1.79149 A9 1.87288 0.00009 0.00073 0.00000 0.00074 1.87362 A10 1.90502 0.00004 -0.00016 -0.00000 -0.00017 1.90486 A11 1.93199 -0.00007 -0.00026 -0.00001 -0.00027 1.93171 A12 1.92031 -0.00013 -0.00066 0.00001 -0.00065 1.91967 A13 1.90913 -0.00002 -0.00043 -0.00001 -0.00045 1.90869 A14 1.92388 0.00008 0.00077 0.00001 0.00078 1.92466 A15 1.94084 0.00014 0.00092 -0.00001 0.00091 1.94176 A16 1.96935 -0.00001 0.00036 -0.00000 0.00036 1.96970 A17 1.85598 -0.00006 -0.00070 -0.00000 -0.00070 1.85528 A18 1.92098 -0.00009 -0.00055 -0.00001 -0.00056 1.92043 A19 1.90047 -0.00001 -0.00011 0.00001 -0.00009 1.90037 A20 1.87271 0.00004 0.00003 0.00001 0.00004 1.87274 A21 1.94385 0.00026 0.00045 0.00001 0.00046 1.94431 A22 1.89310 -0.00007 0.00007 0.00000 0.00007 1.89317 A23 1.87756 -0.00007 -0.00005 0.00000 -0.00005 1.87752 A24 1.89695 -0.00007 -0.00064 -0.00001 -0.00065 1.89630 A25 1.94567 -0.00008 0.00020 -0.00001 0.00019 1.94586 A26 1.90577 0.00004 -0.00002 0.00000 -0.00002 1.90575 A27 2.14661 0.00003 0.00016 0.00001 0.00017 2.14678 A28 2.10659 -0.00002 -0.00007 -0.00001 -0.00008 2.10651 A29 2.02998 -0.00001 -0.00009 -0.00000 -0.00009 2.02989 A30 1.92559 -0.00003 -0.00019 -0.00002 -0.00021 1.92539 A31 1.93024 0.00003 0.00038 0.00000 0.00038 1.93062 A32 1.92006 0.00001 -0.00004 0.00000 -0.00003 1.92002 A33 1.89948 0.00000 0.00003 0.00001 0.00004 1.89952 A34 1.89651 0.00000 -0.00012 0.00000 -0.00011 1.89639 A35 1.89121 -0.00001 -0.00007 0.00000 -0.00006 1.89115 A36 1.98258 -0.00001 0.00001 0.00000 0.00001 1.98259 A37 2.10875 -0.00001 0.00010 0.00001 0.00011 2.10886 A38 2.19158 0.00003 -0.00012 -0.00001 -0.00013 2.19145 A39 2.08248 -0.00002 -0.00005 0.00000 -0.00004 2.08243 A40 2.04282 0.00001 0.00000 -0.00000 0.00000 2.04283 A41 2.15789 0.00001 0.00004 -0.00000 0.00004 2.15793 A42 2.13391 0.00000 0.00005 -0.00000 0.00005 2.13396 A43 2.05618 0.00004 0.00042 -0.00001 0.00042 2.05660 A44 2.09306 -0.00004 -0.00048 0.00001 -0.00047 2.09259 A45 2.00058 -0.00004 -0.00010 -0.00001 -0.00011 2.00047 A46 2.07738 0.00008 0.00020 -0.00000 0.00020 2.07758 A47 2.20522 -0.00004 -0.00010 0.00001 -0.00009 2.20513 A48 2.04860 0.00000 0.00001 0.00000 0.00002 2.04861 A49 2.11056 0.00000 -0.00005 0.00000 -0.00005 2.11051 A50 2.12402 -0.00000 0.00004 -0.00001 0.00003 2.12406 A51 2.06652 0.00001 -0.00000 0.00000 0.00000 2.06652 A52 2.12169 -0.00002 -0.00017 0.00000 -0.00017 2.12152 A53 2.09498 0.00001 0.00017 -0.00001 0.00017 2.09515 A54 1.92690 -0.00003 -0.00009 0.00001 -0.00009 1.92681 A55 2.14388 -0.00001 -0.00001 -0.00000 -0.00001 2.14387 A56 2.21237 0.00004 0.00010 -0.00000 0.00010 2.21248 A57 1.92226 0.00004 0.00006 0.00001 0.00006 1.92232 A58 2.10605 -0.00000 0.00013 0.00001 0.00014 2.10619 A59 2.25488 -0.00004 -0.00019 -0.00002 -0.00020 2.25467 A60 2.06896 -0.00000 -0.00001 0.00000 -0.00001 2.06895 A61 2.08476 0.00001 0.00002 0.00001 0.00003 2.08478 A62 2.12947 -0.00001 -0.00001 -0.00001 -0.00002 2.12945 A63 2.12492 0.00003 0.00015 0.00001 0.00016 2.12508 A64 2.08561 0.00004 0.00002 -0.00001 0.00001 2.08562 A65 2.07265 -0.00007 -0.00016 -0.00000 -0.00016 2.07249 A66 2.00220 -0.00015 -0.00027 -0.00000 -0.00028 2.00192 A67 2.12272 0.00009 0.00025 0.00001 0.00026 2.12298 A68 2.15826 0.00006 0.00001 -0.00000 0.00001 2.15827 A69 2.10947 0.00003 0.00009 0.00000 0.00009 2.10956 A70 2.10247 -0.00007 -0.00041 -0.00001 -0.00042 2.10205 A71 2.07124 0.00004 0.00032 0.00001 0.00032 2.07157 A72 2.11037 0.00002 0.00005 -0.00000 0.00005 2.11042 A73 2.07380 -0.00003 -0.00008 -0.00002 -0.00010 2.07370 A74 2.09902 0.00001 0.00003 0.00002 0.00005 2.09906 A75 2.09100 0.00001 0.00002 0.00000 0.00003 2.09102 A76 2.09870 0.00002 0.00011 0.00001 0.00012 2.09882 A77 2.09349 -0.00004 -0.00013 -0.00001 -0.00014 2.09335 A78 2.09006 0.00004 0.00009 0.00001 0.00010 2.09015 A79 2.09980 0.00002 0.00020 0.00001 0.00021 2.10000 A80 2.09333 -0.00006 -0.00029 -0.00002 -0.00030 2.09303 A81 2.09283 -0.00004 -0.00009 -0.00001 -0.00010 2.09273 A82 2.09451 0.00002 0.00010 0.00000 0.00010 2.09461 A83 2.09585 0.00002 -0.00001 0.00001 -0.00000 2.09584 A84 3.14160 -0.00000 -0.00005 0.00001 -0.00004 3.14156 A85 3.14122 0.00003 0.00041 0.00000 0.00041 3.14164 D1 0.00636 0.00004 0.00071 0.00000 0.00072 0.00707 D2 3.12403 0.00003 0.00037 0.00005 0.00042 3.12444 D3 -0.00256 -0.00006 -0.00132 -0.00002 -0.00133 -0.00389 D4 -3.14143 -0.00002 -0.00078 -0.00000 -0.00079 3.14097 D5 -2.80749 -0.00002 -0.00332 -0.00005 -0.00337 -2.81086 D6 -0.72700 -0.00010 -0.00377 -0.00004 -0.00381 -0.73081 D7 1.39354 -0.00001 -0.00309 -0.00003 -0.00312 1.39042 D8 3.10921 -0.00012 -0.00377 0.00004 -0.00373 3.10547 D9 0.00208 -0.00015 -0.00198 -0.00002 -0.00201 0.00007 D10 -0.98386 -0.00004 -0.00072 0.00004 -0.00069 -0.98455 D11 1.10298 -0.00002 -0.00120 0.00003 -0.00117 1.10182 D12 -3.12086 -0.00005 -0.00121 0.00004 -0.00118 -3.12203 D13 2.11513 -0.00000 -0.00292 0.00012 -0.00280 2.11233 D14 -2.08121 0.00002 -0.00339 0.00011 -0.00328 -2.08449 D15 -0.02186 -0.00001 -0.00341 0.00012 -0.00329 -0.02516 D16 -0.00632 0.00009 0.00107 0.00002 0.00109 -0.00524 D17 -3.14016 0.00005 0.00072 -0.00001 0.00071 -3.13945 D18 -3.10885 0.00004 0.00307 -0.00006 0.00302 -3.10583 D19 0.04050 0.00001 0.00272 -0.00008 0.00264 0.04314 D20 -0.00824 -0.00001 0.00011 0.00001 0.00013 -0.00812 D21 -3.12458 0.00000 0.00048 -0.00004 0.00044 -3.12414 D22 0.00631 -0.00004 -0.00119 -0.00003 -0.00121 0.00510 D23 -3.13750 -0.00002 -0.00022 -0.00001 -0.00023 -3.13773 D24 0.00281 0.00017 0.00233 0.00002 0.00235 0.00517 D25 -3.14113 0.00001 -0.00014 -0.00000 -0.00015 -3.14128 D26 0.00745 0.00002 0.00033 -0.00000 0.00033 0.00778 D27 3.14091 0.00006 0.00070 0.00003 0.00073 -3.14155 D28 -0.00646 -0.00012 -0.00172 -0.00002 -0.00174 -0.00820 D29 3.13754 0.00004 0.00081 0.00001 0.00082 3.13836 D30 -0.92627 0.00005 0.00185 0.00003 0.00188 -0.92438 D31 1.24208 0.00003 0.00211 0.00001 0.00212 1.24420 D32 -2.99269 0.00003 0.00190 0.00002 0.00192 -2.99077 D33 -2.99691 0.00002 0.00198 0.00003 0.00201 -2.99490 D34 -0.82856 -0.00000 0.00224 0.00001 0.00225 -0.82631 D35 1.21986 -0.00000 0.00203 0.00001 0.00205 1.22190 D36 1.17049 0.00001 0.00172 0.00001 0.00173 1.17223 D37 -2.94435 -0.00002 0.00198 -0.00001 0.00197 -2.94237 D38 -0.89593 -0.00001 0.00177 0.00000 0.00177 -0.89416 D39 1.16560 -0.00003 0.00099 -0.00003 0.00096 1.16655 D40 -0.91896 -0.00005 0.00104 -0.00003 0.00101 -0.91795 D41 -3.02033 0.00000 0.00137 -0.00002 0.00134 -3.01898 D42 -3.06680 0.00003 0.00140 -0.00002 0.00138 -3.06542 D43 1.13183 0.00001 0.00146 -0.00003 0.00143 1.13326 D44 -0.96953 0.00006 0.00178 -0.00002 0.00176 -0.96777 D45 -0.95986 -0.00001 0.00093 -0.00003 0.00091 -0.95895 D46 -3.04442 -0.00004 0.00099 -0.00003 0.00096 -3.04346 D47 1.13740 0.00001 0.00131 -0.00002 0.00129 1.13870 D48 -3.09751 -0.00001 0.00166 -0.00001 0.00166 -3.09586 D49 0.04611 0.00002 0.00355 0.00003 0.00358 0.04969 D50 1.12551 -0.00007 0.00119 0.00000 0.00119 1.12670 D51 -2.01406 -0.00004 0.00307 0.00004 0.00311 -2.01094 D52 -0.98812 0.00005 0.00179 -0.00001 0.00178 -0.98633 D53 2.15550 0.00008 0.00368 0.00003 0.00371 2.15921 D54 1.12669 0.00001 0.00021 0.00001 0.00022 1.12691 D55 -0.97575 0.00001 0.00005 0.00001 0.00006 -0.97569 D56 -3.06431 0.00000 -0.00008 0.00000 -0.00008 -3.06439 D57 -1.06879 -0.00001 -0.00052 0.00002 -0.00050 -1.06928 D58 3.11196 -0.00001 -0.00068 0.00002 -0.00065 3.11130 D59 1.02340 -0.00002 -0.00081 0.00001 -0.00079 1.02261 D60 -3.11706 0.00001 -0.00018 0.00001 -0.00017 -3.11723 D61 1.06368 0.00000 -0.00034 0.00001 -0.00032 1.06335 D62 -1.02488 -0.00000 -0.00046 0.00000 -0.00046 -1.02534 D63 1.91495 -0.00005 0.00229 -0.00011 0.00218 1.91714 D64 -1.25359 -0.00006 0.00190 -0.00006 0.00184 -1.25175 D65 -2.18902 0.00005 0.00334 -0.00013 0.00322 -2.18581 D66 0.92562 0.00004 0.00295 -0.00008 0.00288 0.92850 D67 -0.12358 0.00001 0.00293 -0.00011 0.00282 -0.12076 D68 2.99106 -0.00000 0.00254 -0.00006 0.00248 2.99355 D69 -0.00288 0.00001 0.00104 0.00001 0.00105 -0.00183 D70 3.13929 0.00002 0.00137 0.00003 0.00140 3.14069 D71 3.13677 -0.00002 -0.00077 -0.00003 -0.00080 3.13597 D72 -0.00424 -0.00000 -0.00043 -0.00001 -0.00045 -0.00469 D73 -3.14009 -0.00002 -0.00132 -0.00002 -0.00134 -3.14143 D74 0.00983 -0.00001 -0.00133 -0.00003 -0.00136 0.00847 D75 0.00340 0.00001 0.00044 0.00001 0.00046 0.00386 D76 -3.12987 0.00001 0.00043 0.00001 0.00044 -3.12943 D77 -3.13915 0.00001 0.00055 0.00002 0.00057 -3.13859 D78 0.00254 0.00001 0.00046 0.00002 0.00048 0.00302 D79 0.00187 0.00000 0.00022 0.00000 0.00023 0.00209 D80 -3.13963 -0.00000 0.00014 -0.00000 0.00014 -3.13949 D81 -0.00031 -0.00000 -0.00025 -0.00001 -0.00025 -0.00056 D82 -3.14072 -0.00000 -0.00013 -0.00001 -0.00014 -3.14086 D83 3.13279 -0.00001 -0.00023 -0.00001 -0.00023 3.13256 D84 -0.00762 -0.00000 -0.00011 -0.00001 -0.00012 -0.00774 D85 -0.00142 0.00007 0.00170 0.00003 0.00173 0.00030 D86 3.13715 0.00002 0.00110 0.00001 0.00112 3.13827 D87 -3.14061 0.00004 0.00065 0.00001 0.00066 -3.13995 D88 -0.00203 -0.00001 0.00005 -0.00000 0.00005 -0.00198 D89 -3.12628 -0.00001 0.00456 0.00008 0.00464 -3.12164 D90 0.01614 -0.00002 0.00395 0.00007 0.00402 0.02016 D91 0.01281 0.00002 0.00565 0.00010 0.00575 0.01856 D92 -3.12796 0.00001 0.00504 0.00009 0.00513 -3.12282 D93 -3.14153 0.00000 0.00006 -0.00000 0.00006 -3.14147 D94 0.00155 0.00000 -0.00000 0.00001 0.00000 0.00155 D95 -0.00004 0.00000 0.00015 0.00001 0.00015 0.00011 D96 -3.14015 0.00000 0.00008 0.00001 0.00009 -3.14005 D97 3.14080 -0.00000 -0.00005 0.00000 -0.00005 3.14075 D98 -0.00230 0.00000 0.00001 -0.00000 0.00001 -0.00228 D99 -0.00195 -0.00000 -0.00016 0.00000 -0.00016 -0.00211 D100 3.13814 -0.00000 -0.00010 -0.00000 -0.00010 3.13804 D101 -3.14128 -0.00001 -0.00003 0.00000 -0.00003 -3.14131 D102 0.00155 -0.00001 0.00005 0.00001 0.00006 0.00161 D103 -0.00051 0.00001 0.00057 0.00001 0.00058 0.00008 D104 -3.14086 0.00000 0.00066 0.00002 0.00067 -3.14019 D105 3.14139 0.00001 0.00017 -0.00000 0.00017 3.14156 D106 0.00106 -0.00000 -0.00015 -0.00001 -0.00016 0.00090 D107 0.00059 -0.00000 -0.00042 -0.00001 -0.00042 0.00017 D108 -3.13973 -0.00001 -0.00074 -0.00002 -0.00076 -3.14049 D109 0.00013 -0.00001 -0.00041 -0.00001 -0.00042 -0.00029 D110 -3.14117 -0.00000 -0.00001 0.00000 -0.00001 -3.14118 D111 3.14051 -0.00000 -0.00050 -0.00001 -0.00051 3.14000 D112 -0.00080 0.00000 -0.00009 -0.00000 -0.00010 -0.00089 D113 -0.00030 0.00000 0.00010 0.00000 0.00010 -0.00020 D114 -3.14140 -0.00001 -0.00009 -0.00000 -0.00009 -3.14150 D115 3.14001 0.00001 0.00043 0.00001 0.00044 3.14045 D116 -0.00109 0.00000 0.00024 0.00001 0.00024 -0.00085 D117 0.00017 0.00000 0.00009 -0.00000 0.00009 0.00026 D118 3.14152 0.00001 0.00042 0.00000 0.00042 -3.14125 D119 3.14147 -0.00000 -0.00031 -0.00001 -0.00032 3.14115 D120 -0.00037 0.00000 0.00001 -0.00000 0.00001 -0.00036 D121 -0.00009 -0.00000 0.00007 0.00000 0.00007 -0.00002 D122 -3.14143 -0.00001 -0.00026 -0.00000 -0.00026 3.14149 D123 3.14102 0.00001 0.00026 0.00000 0.00026 3.14128 D124 -0.00033 0.00000 -0.00007 0.00000 -0.00007 -0.00039 Item Value Threshold Converged? Maximum Force 0.000263 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.024925 0.000006 NO RMS Displacement 0.004750 0.000004 NO Predicted change in Energy=-2.583841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750733 -1.700257 2.560950 2 9 0 -3.564350 -1.137957 1.727404 3 9 0 -6.998472 -1.093379 -1.445018 4 8 0 -0.864966 0.297988 -1.249135 5 7 0 -2.136864 2.031869 0.743788 6 7 0 1.551270 -1.019569 0.226532 7 7 0 -1.834918 2.740546 -0.364329 8 7 0 -3.516794 3.729607 0.761527 9 7 0 8.660880 0.908214 -1.678505 10 6 0 -1.555172 -0.206418 -0.134837 11 6 0 -0.883893 -1.559576 0.254766 12 6 0 -1.435015 0.798716 1.033396 13 6 0 -3.030023 -0.450390 -0.476322 14 6 0 -0.801314 -2.503534 -0.945931 15 6 0 0.479930 -1.381099 0.864850 16 6 0 -3.962347 -0.899907 0.459221 17 6 0 -3.507824 -0.231079 -1.769826 18 6 0 2.651182 -0.964969 1.052428 19 6 0 -5.296892 -1.123546 0.165711 20 6 0 -4.838807 -0.441574 -2.115573 21 6 0 -3.141119 2.632026 1.398809 22 6 0 2.402269 -1.303279 2.359565 23 6 0 -5.712246 -0.884800 -1.135412 24 6 0 3.948184 -0.566562 0.487689 25 6 0 -2.692320 3.746366 -0.310584 26 6 0 5.110354 -0.514536 1.271849 27 6 0 4.035161 -0.227539 -0.870298 28 6 0 6.322692 -0.136302 0.720789 29 6 0 5.242637 0.152199 -1.433204 30 6 0 6.395837 0.199987 -0.638733 31 6 0 7.644452 0.590429 -1.211932 32 1 0 -1.524956 -2.012043 1.017574 33 1 0 -0.377978 1.030003 1.188193 34 1 0 -1.851379 0.391661 1.954768 35 1 0 -0.146613 -2.085557 -1.712060 36 1 0 -1.792332 -2.664242 -1.378007 37 1 0 -0.400800 -3.471467 -0.633856 38 1 0 -1.067345 1.251746 -1.304658 39 1 0 -2.801764 0.107509 -2.519658 40 1 0 -5.983883 -1.471425 0.927859 41 1 0 -5.197273 -0.268193 -3.123920 42 1 0 -3.553710 2.245504 2.320424 43 1 0 3.084847 -1.343052 3.196370 44 1 0 -2.713815 4.514730 -1.071328 45 1 0 5.074747 -0.772340 2.325063 46 1 0 3.137630 -0.266350 -1.477041 47 1 0 7.215139 -0.099904 1.336249 48 1 0 5.298840 0.412559 -2.484836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430680 0.000000 3 F 8.744499 4.675408 0.000000 4 O 4.595674 4.267131 6.292390 0.000000 5 N 5.056586 3.612895 6.180071 2.931862 0.000000 6 N 2.560021 5.332561 8.711924 3.122778 4.814682 7 N 5.913001 4.733822 6.521438 2.773045 1.349563 8 N 7.136746 4.962697 6.344455 4.780269 2.187884 9 N 9.345990 12.854699 15.788483 9.555023 11.123012 10 C 3.849159 2.893528 5.668579 1.404447 2.473920 11 C 2.830244 3.087276 6.363543 2.390110 3.835043 12 C 3.654557 2.960814 6.377666 2.405335 1.448147 13 C 5.008124 2.369528 4.135263 2.417598 2.906546 14 C 3.918204 4.079937 6.375138 2.818601 5.020829 15 C 1.746984 4.142381 7.832291 3.016125 4.302397 16 C 5.222159 1.350317 3.589097 3.734596 3.465354 17 C 6.248953 3.613342 3.610220 2.745128 3.649482 18 C 2.535349 6.254467 9.968427 4.388114 5.657003 19 C 6.530202 2.332551 2.343231 4.864620 4.502953 20 C 7.395750 4.108243 2.353433 4.133895 4.646973 21 C 5.938499 3.807870 6.070022 4.200026 1.340809 22 C 1.710473 6.002291 10.143611 5.124606 5.859836 23 C 7.489871 3.587933 1.339305 4.990797 4.982139 24 C 3.975848 7.635546 11.128440 5.189453 6.621574 25 C 7.054504 5.363809 6.576702 4.013902 2.087997 26 C 4.698299 8.709000 12.423369 6.536054 7.699688 27 C 4.972910 8.082666 11.082465 4.942766 6.767872 28 C 6.072799 9.988503 13.529972 7.465362 8.733017 29 C 6.289838 9.445473 12.304323 6.112114 7.920195 30 C 6.761368 10.324439 13.480742 7.287074 8.835958 31 C 8.185673 11.715983 14.741260 8.514522 10.078528 32 H 2.767306 2.329595 6.071877 3.302999 4.099099 33 H 3.257725 3.891500 7.434615 2.591056 2.072417 34 H 3.393312 2.307747 6.344798 3.353623 2.058703 35 H 4.383184 4.940525 6.928471 2.532118 5.190905 36 H 4.786630 3.887566 5.438382 3.106674 5.164705 37 H 3.830143 4.585724 7.059927 3.847442 5.932834 38 H 5.192558 4.597729 6.379465 0.976573 2.438974 39 H 6.457618 4.491131 4.495480 2.324155 3.846470 40 H 6.933571 2.569944 2.608228 5.837246 5.206390 41 H 8.351487 5.192135 2.596914 4.754394 5.442017 42 H 5.844237 3.435054 6.098613 4.874825 2.130463 43 H 2.445290 6.812617 11.103069 6.168999 6.683676 44 H 7.988905 6.364683 7.067447 4.607686 3.129236 45 H 4.428744 8.667461 12.652241 7.014320 7.897554 46 H 4.904971 7.479619 10.169836 4.048603 6.167186 47 H 6.771231 10.836417 14.517203 8.492975 9.610173 48 H 7.114016 9.934949 12.432737 6.287494 8.266552 6 7 8 9 10 6 N 0.000000 7 N 5.094492 0.000000 8 N 6.966073 2.252666 0.000000 9 N 7.608683 10.735282 12.736160 0.000000 10 C 3.231375 2.969094 4.488176 10.391970 0.000000 11 C 2.494479 4.447333 5.929961 10.046403 1.559950 12 C 3.588187 2.425749 3.605252 10.454353 1.545802 13 C 4.669712 3.409235 4.386524 11.830818 1.533401 14 C 3.018522 5.376520 7.010085 10.085128 2.550081 15 C 1.298430 4.884399 6.488744 8.867781 2.553604 16 C 5.519822 4.296171 4.660720 12.930005 2.574553 17 C 5.495597 3.688439 4.700517 12.222262 2.546889 18 C 1.376550 5.988584 7.756778 6.861726 4.436036 19 C 6.849221 5.215113 5.203541 14.224928 3.864184 20 C 6.830272 4.713394 5.236809 13.574038 3.841988 21 C 6.060272 2.196951 1.323611 12.317815 3.595006 22 C 2.313983 6.459556 7.932148 7.769615 4.804840 23 C 7.391327 5.363895 5.450793 14.494709 4.329274 24 C 2.453287 6.716187 8.617306 5.392297 5.550151 25 C 6.403958 1.322763 1.352575 11.782252 4.116855 26 C 3.743638 7.842795 9.628129 4.830635 6.819307 27 C 2.828438 6.597224 8.680662 4.831191 5.638544 28 C 4.877594 8.717818 10.571774 3.509237 7.924504 29 C 4.213544 7.611427 9.712998 3.509432 6.929976 30 C 5.070092 8.618299 10.615047 2.590971 7.977320 31 C 6.464374 9.757043 11.761054 1.162671 9.296676 32 H 3.327750 4.959116 6.082724 10.933800 2.142253 33 H 2.974480 2.731109 4.161980 9.483340 2.159846 34 H 4.068954 3.300870 3.916545 11.134410 2.193602 35 H 2.788777 5.287535 7.161906 9.302458 2.828928 36 H 4.056990 5.499189 6.959359 11.050899 2.764527 37 H 3.250023 6.381100 7.969440 10.118643 3.498876 38 H 3.789532 1.920914 4.050767 9.741465 1.932019 39 H 5.268848 3.537387 4.939335 11.521322 2.709226 40 H 7.581198 6.051806 5.758900 15.064026 4.726843 41 H 7.571851 5.288977 5.822638 13.982902 4.712040 42 H 6.411388 3.226021 2.152693 12.921918 4.004295 43 H 3.358041 7.318363 8.674215 7.741107 5.823973 44 H 7.106606 2.102389 2.149546 11.948193 4.950627 45 H 4.108509 8.204674 9.824803 5.631444 7.094167 46 H 2.446638 5.916568 8.078380 5.650352 4.881341 47 H 5.844371 9.636579 11.409201 3.492164 8.893470 48 H 4.842188 7.797857 9.962785 3.492729 7.272077 11 12 13 14 15 11 C 0.000000 12 C 2.543923 0.000000 13 C 2.524016 2.526572 0.000000 14 C 1.529558 3.901816 3.066443 0.000000 15 C 1.504683 2.906375 3.871012 2.486036 0.000000 16 C 3.154971 3.098775 1.395183 3.812899 4.486637 17 C 3.570559 3.635254 1.396260 3.628781 4.915918 18 C 3.672407 4.450612 5.905756 4.275552 2.218711 19 C 4.435382 4.400235 2.450315 4.832219 5.824673 20 C 4.744448 4.800014 2.441091 4.681997 6.168841 21 C 4.896267 2.530878 3.609675 6.111176 5.431601 22 C 3.910847 4.571854 6.187040 4.757085 2.436311 23 C 5.069606 5.082585 2.795968 5.174307 6.526133 24 C 4.938553 5.580378 7.045437 5.325867 3.582527 25 C 5.634097 3.475016 4.213582 6.560550 6.142940 26 C 6.169081 6.680071 8.326220 6.619855 4.728361 27 C 5.218926 5.882183 7.079668 5.345780 4.120813 28 C 7.360555 7.820103 9.434246 7.689812 5.975629 29 C 6.581321 7.147946 8.349589 6.619645 5.505944 30 C 7.542472 8.029741 9.449667 7.694308 6.305438 31 C 8.916636 9.355298 10.750294 8.998574 7.715589 32 H 1.094333 2.812242 2.633574 2.149552 2.107364 33 H 2.798778 1.093061 3.463454 4.149648 2.579529 34 H 2.762854 1.089945 2.829921 4.230702 3.124996 35 H 2.165328 4.185277 3.537636 1.091005 2.743954 36 H 2.170598 4.234929 2.691850 1.092992 3.440936 37 H 2.162950 4.699340 4.008058 1.093022 2.718721 38 H 3.220092 2.409754 2.726813 3.781743 3.746024 39 H 3.762290 3.869104 2.130393 3.646363 4.943720 40 H 5.144970 5.084966 3.426299 5.606724 6.464752 41 H 5.629248 5.707553 3.426360 5.391181 7.027054 42 H 5.086599 2.870279 3.919679 6.387340 5.616155 43 H 4.944777 5.449292 7.188682 5.797208 3.496144 44 H 6.481075 4.458021 5.010632 7.275260 6.979226 45 H 6.356985 6.820089 8.581299 6.944388 4.859542 46 H 4.565549 5.324072 6.251019 4.560959 3.713554 47 H 8.300275 8.701977 10.410168 8.674636 6.872169 48 H 7.044212 7.607357 8.610967 6.934241 6.136733 16 17 18 19 20 16 C 0.000000 17 C 2.371197 0.000000 18 C 6.640398 6.814474 0.000000 19 C 1.384620 2.782726 7.998956 0.000000 20 C 2.758227 1.391175 8.149240 2.424703 0.000000 21 C 3.745904 4.286268 6.827086 4.502467 4.967902 22 C 6.654498 7.289079 1.372959 8.007645 8.555850 23 C 2.367537 2.385227 8.645229 1.386521 1.385662 24 C 7.917603 7.797498 1.469651 9.267434 9.165360 25 C 4.877850 4.314452 7.253102 5.543166 5.040261 26 C 9.117169 9.143583 2.509694 10.483568 10.510269 27 C 8.135099 7.596432 2.481144 9.432039 8.963472 28 C 10.316663 10.141558 3.778448 11.674652 11.520296 29 C 9.456211 8.765317 3.760594 10.736188 10.121942 30 C 10.474123 9.977359 4.270784 11.794863 11.349445 31 C 11.820813 11.196400 5.699065 13.126843 12.558398 32 H 2.736691 3.856579 4.305543 3.967695 4.823339 33 H 4.135657 4.487331 3.629622 5.466165 5.742770 34 H 2.891539 4.123617 4.788289 4.167510 5.117293 35 H 4.547533 3.839293 4.089714 5.565687 4.988206 36 H 3.346229 3.002785 5.342223 4.127803 3.842561 37 H 4.526848 4.630782 4.294260 5.488512 5.574195 38 H 4.015211 2.893283 4.929211 5.068833 4.212937 39 H 3.351949 1.084163 6.606407 3.866829 2.148097 40 H 2.152408 3.866113 8.650801 1.083441 3.410905 41 H 3.842266 2.165453 8.917714 3.400474 1.084123 42 H 3.677590 4.781810 7.100396 4.362564 5.343214 43 H 7.573065 8.328439 2.219797 8.915528 9.581947 44 H 5.763654 4.862206 7.957426 6.323979 5.492812 45 H 9.228581 9.524789 2.744153 10.599861 10.867714 46 H 7.386486 6.651994 2.668879 8.635657 8.003872 47 H 11.240346 11.164535 4.653880 12.608288 12.543103 48 H 9.806101 8.859054 4.628165 11.029712 10.180265 21 22 23 24 25 21 C 0.000000 22 C 6.865772 0.000000 23 C 5.039945 8.845074 0.000000 24 C 7.830666 2.537030 9.801002 0.000000 25 C 2.089306 7.653982 5.589990 7.958322 0.000000 26 C 8.831975 3.023072 11.093271 1.402944 9.030011 27 C 8.051395 3.775654 9.773138 1.402366 7.833531 28 C 9.883677 4.406489 12.200224 2.424407 9.869615 29 C 9.190060 4.956934 11.007884 2.425295 8.783044 30 C 10.050867 5.215188 12.166722 2.801326 9.761101 31 C 11.283290 6.619834 13.438137 4.229626 10.845332 32 H 4.932008 4.210270 4.841428 5.685548 6.023787 33 H 3.200904 3.813933 6.125360 4.664269 3.870548 34 H 2.644193 4.596760 5.107334 6.058502 4.134374 35 H 6.395324 4.866917 5.722815 4.890154 6.515834 36 H 6.130285 5.780686 4.311727 6.390196 6.560889 37 H 6.992403 4.638836 5.929069 5.348831 7.579754 38 H 3.676200 5.656227 5.115523 5.627992 3.138766 39 H 4.673621 7.271801 3.372198 7.420263 4.258317 40 H 5.014121 8.509148 2.162176 9.982909 6.292333 41 H 5.752749 9.428310 2.144660 9.837283 5.505118 42 H 1.081205 6.933186 5.138180 8.218579 3.149093 43 H 7.602311 1.080619 9.816475 2.947072 8.460293 44 H 3.135082 8.473168 6.176538 8.522459 1.081470 45 H 8.941371 2.724927 11.329023 2.165047 9.364437 46 H 7.489578 4.041722 8.878034 2.146460 7.172923 47 H 10.710716 5.065472 13.184933 3.407465 10.754702 48 H 9.552049 5.899359 11.169069 3.408644 8.927502 26 27 28 29 30 26 C 0.000000 27 C 2.413959 0.000000 28 C 1.384375 2.787953 0.000000 29 C 2.789147 1.385302 2.426816 0.000000 30 C 2.411086 2.410227 1.402405 1.401192 0.000000 31 C 3.716419 3.716553 2.451652 2.451473 1.428300 32 H 6.806946 6.137053 8.074161 7.516021 8.389004 33 H 5.702138 5.029372 6.817456 6.263670 7.064783 34 H 7.053601 6.558640 8.283531 7.865161 8.647518 35 H 6.245600 4.652744 7.181244 5.842031 7.012802 36 H 7.700002 6.336794 8.754944 7.578006 8.706115 37 H 6.538193 5.500611 7.626515 6.754131 7.724886 38 H 6.922579 5.330340 7.787282 6.406356 7.566290 39 H 8.795685 7.041036 9.685847 8.117559 9.388413 40 H 11.140738 10.254846 12.380518 11.586437 12.589889 41 H 11.208507 9.503594 12.145319 10.584279 11.865730 42 H 9.153323 8.595790 10.284704 9.790166 10.579898 43 H 2.914257 4.322643 4.250693 5.322103 5.296379 44 H 9.591747 8.250952 10.319993 9.081176 10.089099 45 H 1.084892 3.404097 2.129697 3.873955 3.387445 46 H 3.392585 1.084069 3.871949 2.146663 3.396490 47 H 2.146203 3.872648 1.084702 3.409427 2.159108 48 H 3.873979 2.147869 3.409626 1.084839 2.157936 31 32 33 34 35 31 C 0.000000 32 H 9.788851 0.000000 33 H 8.385296 3.255567 0.000000 34 H 10.011908 2.600515 1.779334 0.000000 35 H 8.252983 3.058780 4.262829 4.742201 0.000000 36 H 9.983654 2.497131 4.715212 4.522103 1.776192 37 H 9.031016 2.474038 4.856296 4.871233 1.774226 38 H 8.737353 4.031685 2.595901 3.460970 3.485874 39 H 10.538822 4.316799 4.524808 4.583062 3.537172 40 H 13.948529 4.492477 6.144191 4.647926 6.435841 41 H 13.011642 5.803353 6.595850 6.117474 5.550255 42 H 11.858146 4.892848 3.583945 2.543298 6.828420 43 H 6.630344 5.142469 4.653528 5.377465 5.923372 44 H 11.077617 6.955262 4.764965 5.186594 7.110897 45 H 4.579395 6.841233 5.854325 7.033010 6.729450 46 H 4.595193 5.568685 4.598206 6.091018 3.761781 47 H 2.674715 8.952490 7.678153 9.100876 8.211602 48 H 2.674662 8.044238 6.789597 8.416421 6.040755 36 37 38 39 40 36 H 0.000000 37 H 1.772493 0.000000 38 H 3.983208 4.816949 0.000000 39 H 3.163056 4.704247 2.407013 0.000000 40 H 4.930409 6.132694 6.047490 4.950180 0.000000 41 H 4.514741 6.282319 4.761957 2.498949 4.299237 42 H 6.394251 7.166056 4.506748 5.344421 4.654088 43 H 6.815962 5.599153 6.650784 8.332424 9.349037 44 H 7.244365 8.325909 3.662291 4.639934 7.108033 45 H 8.028000 6.783959 7.416002 9.288965 11.168446 46 H 5.483084 4.848115 4.473941 6.041789 9.509876 47 H 9.750771 8.558696 8.797778 10.735427 13.276371 48 H 7.808744 7.141266 6.528811 8.106420 11.937157 41 42 43 44 45 41 H 0.000000 42 H 6.217785 0.000000 43 H 10.473533 7.597068 0.000000 44 H 5.766892 4.166389 9.281775 0.000000 45 H 11.638727 9.140988 2.246016 10.007511 0.000000 46 H 8.496047 8.093465 4.796128 7.567214 4.297027 47 H 13.190504 11.065154 4.697315 11.210504 2.451775 48 H 10.537563 10.238059 6.345079 9.111995 4.958763 46 47 48 46 H 0.000000 47 H 4.956651 0.000000 48 H 2.479394 4.305289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760456 0.0623115 0.0596324 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3342731794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000115 0.000330 0.000354 Rot= 1.000000 0.000026 0.000011 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3227 2888. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107109 A.U. after 8 cycles NFock= 8 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 0.000002000 -0.000001257 -0.000004665 2 9 -0.000000468 -0.000000992 -0.000004106 3 9 -0.000004224 0.000000571 -0.000001289 4 8 0.000002656 0.000001110 -0.000002788 5 7 -0.000004207 0.000002938 0.000004807 6 7 0.000002096 0.000000517 -0.000005063 7 7 0.000000802 0.000001580 0.000001059 8 7 -0.000001789 0.000001206 0.000004388 9 7 0.000001823 0.000003064 -0.000001051 10 6 -0.000001426 -0.000001326 0.000002940 11 6 -0.000000551 -0.000000227 0.000000223 12 6 0.000000862 -0.000003735 0.000000725 13 6 -0.000000755 -0.000000073 -0.000001067 14 6 -0.000000116 0.000000763 -0.000002601 15 6 -0.000003349 -0.000002501 0.000003039 16 6 0.000000550 -0.000002121 0.000004165 17 6 0.000000394 0.000002458 0.000000608 18 6 -0.000000605 -0.000000975 0.000000167 19 6 -0.000000803 -0.000000630 -0.000000256 20 6 -0.000002571 0.000002157 -0.000001040 21 6 0.000001350 -0.000007703 0.000006180 22 6 0.000000743 -0.000003079 -0.000001165 23 6 0.000005971 0.000001814 0.000001251 24 6 -0.000000015 -0.000000282 0.000000184 25 6 0.000001663 -0.000000740 0.000003879 26 6 0.000000741 -0.000002243 0.000001255 27 6 0.000000672 0.000002099 -0.000002538 28 6 0.000002310 -0.000000250 0.000000506 29 6 -0.000001248 0.000002510 -0.000004088 30 6 -0.000000478 0.000000922 -0.000000235 31 6 -0.000003896 0.000000858 0.000001280 32 1 0.000001211 -0.000000762 -0.000003017 33 1 -0.000000557 -0.000000644 0.000002133 34 1 0.000000487 -0.000001892 0.000000691 35 1 -0.000000090 0.000001147 -0.000003034 36 1 0.000000443 0.000001269 -0.000002677 37 1 -0.000000197 0.000000868 -0.000003779 38 1 0.000000456 0.000003136 0.000001586 39 1 -0.000001665 0.000002363 0.000000169 40 1 0.000000202 -0.000001611 -0.000000374 41 1 -0.000000004 0.000003323 -0.000000005 42 1 0.000000530 -0.000002602 0.000003153 43 1 0.000001304 -0.000003894 -0.000001526 44 1 -0.000000144 0.000000693 0.000005262 45 1 0.000000205 -0.000001969 -0.000001775 46 1 0.000001182 0.000002446 -0.000001131 47 1 -0.000000406 -0.000001359 -0.000000000 48 1 -0.000001089 0.000003054 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007703 RMS 0.000002252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005020 RMS 0.000001089 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -2.58D-06 DEPred=-2.58D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4090D-02 5.8153D-02 Trust test= 9.98D-01 RLast= 1.94D-02 DXMaxT set to 5.82D-02 ITU= 1 -1 0 0 0 0 0 -1 0 -1 0 1 1 1 0 -1 -1 0 0 -1 ITU= -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00054 0.00129 0.00269 0.00323 0.00375 Eigenvalues --- 0.00515 0.00726 0.01118 0.01474 0.01512 Eigenvalues --- 0.01746 0.01796 0.01911 0.01989 0.02071 Eigenvalues --- 0.02110 0.02137 0.02152 0.02167 0.02181 Eigenvalues --- 0.02190 0.02204 0.02211 0.02220 0.02237 Eigenvalues --- 0.02245 0.02268 0.02276 0.02287 0.02454 Eigenvalues --- 0.02519 0.02667 0.02838 0.03849 0.04707 Eigenvalues --- 0.04834 0.04907 0.05179 0.05528 0.05595 Eigenvalues --- 0.05675 0.05886 0.06290 0.06446 0.06722 Eigenvalues --- 0.07177 0.08171 0.08872 0.09360 0.12274 Eigenvalues --- 0.13891 0.14368 0.15140 0.15669 0.15729 Eigenvalues --- 0.15924 0.15989 0.16001 0.16010 0.16013 Eigenvalues --- 0.16026 0.16053 0.16086 0.16366 0.16668 Eigenvalues --- 0.16860 0.17981 0.19487 0.21517 0.21887 Eigenvalues --- 0.22420 0.22598 0.22942 0.23422 0.23783 Eigenvalues --- 0.24142 0.24331 0.24763 0.24927 0.24954 Eigenvalues --- 0.25137 0.25255 0.25796 0.26286 0.27157 Eigenvalues --- 0.27726 0.28971 0.29248 0.29724 0.30801 Eigenvalues --- 0.32105 0.33042 0.33747 0.34322 0.34464 Eigenvalues --- 0.34494 0.34529 0.34758 0.35029 0.35125 Eigenvalues --- 0.35398 0.35433 0.35456 0.35495 0.35549 Eigenvalues --- 0.35582 0.35627 0.35891 0.35995 0.36336 Eigenvalues --- 0.38102 0.41013 0.42152 0.42449 0.42633 Eigenvalues --- 0.43103 0.43546 0.45040 0.45699 0.46147 Eigenvalues --- 0.46349 0.46647 0.47294 0.47485 0.47741 Eigenvalues --- 0.48375 0.48730 0.49079 0.50008 0.52197 Eigenvalues --- 0.53273 0.54318 0.56214 0.56833 0.61192 Eigenvalues --- 0.64308 0.66121 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.38811056D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18002 0.01488 0.67415 0.13096 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025625 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30132 -0.00000 -0.00001 -0.00000 -0.00001 3.30131 R2 3.23233 -0.00000 -0.00001 0.00000 -0.00000 3.23232 R3 2.55173 -0.00000 -0.00001 -0.00000 -0.00001 2.55172 R4 2.53092 0.00000 0.00001 0.00000 0.00001 2.53093 R5 2.65402 0.00001 0.00001 0.00000 0.00001 2.65403 R6 1.84546 0.00000 0.00000 -0.00000 0.00000 1.84546 R7 2.55030 0.00000 0.00000 0.00000 0.00000 2.55031 R8 2.73660 0.00000 0.00000 0.00000 0.00000 2.73660 R9 2.53376 -0.00000 -0.00000 -0.00000 -0.00001 2.53376 R10 2.45368 0.00000 0.00001 0.00000 0.00001 2.45369 R11 2.60130 0.00000 0.00000 -0.00000 0.00000 2.60131 R12 2.49966 -0.00000 -0.00000 -0.00000 -0.00000 2.49966 R13 2.50126 0.00000 0.00001 0.00000 0.00001 2.50127 R14 2.55600 0.00000 0.00000 -0.00000 0.00000 2.55600 R15 2.19713 0.00000 0.00000 0.00000 0.00000 2.19713 R16 2.94788 0.00000 -0.00001 0.00000 -0.00001 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89771 0.00000 0.00001 0.00000 0.00001 2.89772 R19 2.89045 0.00000 0.00001 -0.00000 0.00001 2.89045 R20 2.84344 0.00000 0.00000 0.00000 0.00000 2.84344 R21 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06798 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63651 0.00000 0.00000 0.00000 0.00001 2.63652 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62894 0.00000 0.00000 0.00000 0.00000 2.62894 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59452 -0.00000 0.00000 -0.00000 0.00000 2.59452 R33 2.77724 0.00000 -0.00001 0.00001 -0.00000 2.77724 R34 2.62014 0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65118 0.00000 0.00000 0.00000 0.00000 2.65118 R41 2.65009 0.00000 0.00000 0.00000 0.00001 2.65009 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61784 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.65016 0.00000 0.00001 -0.00000 0.00000 2.65017 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64787 0.00000 0.00000 -0.00000 0.00000 2.64787 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69910 -0.00000 -0.00001 0.00000 -0.00000 2.69909 A1 1.56376 0.00000 0.00001 -0.00000 0.00001 1.56377 A2 1.86923 0.00000 0.00000 -0.00000 -0.00000 1.86923 A3 2.09778 -0.00000 -0.00001 -0.00000 -0.00001 2.09777 A4 1.91098 0.00000 0.00001 -0.00000 0.00001 1.91098 A5 2.27373 -0.00000 -0.00000 0.00000 -0.00000 2.27373 A6 1.95560 -0.00000 -0.00001 0.00000 -0.00001 1.95559 A7 1.79354 -0.00000 -0.00001 0.00000 -0.00000 1.79354 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87362 -0.00000 -0.00000 0.00000 0.00000 1.87362 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93171 0.00000 0.00001 -0.00001 -0.00000 1.93171 A12 1.91967 -0.00000 -0.00001 0.00000 -0.00001 1.91966 A13 1.90869 0.00000 0.00001 -0.00000 0.00001 1.90869 A14 1.92466 -0.00000 -0.00001 0.00000 -0.00001 1.92465 A15 1.94176 0.00000 0.00001 0.00000 0.00001 1.94176 A16 1.96970 -0.00000 0.00000 0.00000 0.00001 1.96971 A17 1.85528 -0.00000 0.00000 -0.00000 -0.00000 1.85528 A18 1.92043 0.00000 0.00001 -0.00000 0.00000 1.92043 A19 1.90037 -0.00000 -0.00001 -0.00000 -0.00001 1.90036 A20 1.87274 0.00000 -0.00001 0.00000 -0.00001 1.87274 A21 1.94431 0.00000 -0.00001 0.00001 -0.00000 1.94431 A22 1.89317 -0.00000 -0.00000 -0.00000 -0.00000 1.89317 A23 1.87752 -0.00000 -0.00000 0.00000 -0.00000 1.87752 A24 1.89630 0.00000 0.00001 0.00000 0.00001 1.89631 A25 1.94586 -0.00000 0.00000 -0.00000 0.00000 1.94586 A26 1.90575 -0.00000 -0.00000 -0.00000 -0.00001 1.90574 A27 2.14678 -0.00000 -0.00001 0.00000 -0.00001 2.14677 A28 2.10651 0.00000 0.00001 -0.00000 0.00001 2.10651 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92539 0.00000 0.00001 -0.00000 0.00001 1.92540 A31 1.93062 0.00000 -0.00000 -0.00000 -0.00000 1.93062 A32 1.92002 -0.00000 -0.00000 -0.00000 -0.00000 1.92002 A33 1.89952 -0.00000 -0.00001 0.00000 -0.00000 1.89952 A34 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A35 1.89115 -0.00000 -0.00000 -0.00000 -0.00000 1.89115 A36 1.98259 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001704 0.000006 NO RMS Displacement 0.000256 0.000004 NO Predicted change in Energy=-8.324831D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750773 -1.700439 2.560935 2 9 0 -3.564320 -1.137816 1.727471 3 9 0 -6.998540 -1.093250 -1.444844 4 8 0 -0.864944 0.297830 -1.249221 5 7 0 -2.136766 2.031871 0.743635 6 7 0 1.551252 -1.019587 0.226546 7 7 0 -1.834792 2.740490 -0.364515 8 7 0 -3.516712 3.729594 0.761243 9 7 0 8.660797 0.908578 -1.678370 10 6 0 -1.555151 -0.206484 -0.134873 11 6 0 -0.883912 -1.559634 0.254812 12 6 0 -1.434938 0.798718 1.033299 13 6 0 -3.030023 -0.450416 -0.476313 14 6 0 -0.801390 -2.503692 -0.945814 15 6 0 0.479927 -1.381167 0.864870 16 6 0 -3.962342 -0.899829 0.459290 17 6 0 -3.507855 -0.231148 -1.769813 18 6 0 2.651181 -0.965046 1.052424 19 6 0 -5.296909 -1.123415 0.165834 20 6 0 -4.838863 -0.441593 -2.115507 21 6 0 -3.141046 2.632045 1.398595 22 6 0 2.402305 -1.303456 2.359542 23 6 0 -5.712288 -0.884720 -1.135291 24 6 0 3.948169 -0.566566 0.487703 25 6 0 -2.692205 3.746305 -0.310844 26 6 0 5.110407 -0.514909 1.271788 27 6 0 4.035063 -0.227088 -0.870179 28 6 0 6.322730 -0.136579 0.720762 29 6 0 5.242522 0.152745 -1.433055 30 6 0 6.395787 0.200170 -0.638653 31 6 0 7.644383 0.590712 -1.211820 32 1 0 -1.524977 -2.012026 1.017659 33 1 0 -0.377894 1.029994 1.188063 34 1 0 -1.851288 0.391729 1.954706 35 1 0 -0.146678 -2.085817 -1.711991 36 1 0 -1.792420 -2.664388 -1.377864 37 1 0 -0.400923 -3.471619 -0.633663 38 1 0 -1.067269 1.251598 -1.304783 39 1 0 -2.801809 0.107364 -2.519691 40 1 0 -5.983893 -1.471212 0.928025 41 1 0 -5.197348 -0.268249 -3.123854 42 1 0 -3.553653 2.245574 2.320224 43 1 0 3.084900 -1.343268 3.196333 44 1 0 -2.713683 4.514628 -1.071631 45 1 0 5.074866 -0.773090 2.324911 46 1 0 3.137485 -0.265616 -1.476870 47 1 0 7.215227 -0.100470 1.336168 48 1 0 5.298656 0.413460 -2.484603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430716 0.000000 3 F 8.744530 4.675408 0.000000 4 O 4.595749 4.267131 6.292406 0.000000 5 N 5.056738 3.612860 6.180022 2.931877 0.000000 6 N 2.560019 5.332526 8.711941 3.122735 4.814587 7 N 5.913143 4.733807 6.521423 2.773067 1.349565 8 N 7.136917 4.962615 6.344271 4.780256 2.187882 9 N 9.345970 12.854609 15.788498 9.554942 11.122736 10 C 3.849230 2.893521 5.668585 1.404454 2.473921 11 C 2.830234 3.087271 6.363570 2.390115 3.835036 12 C 3.654694 2.960795 6.377649 2.405344 1.448149 13 C 5.008178 2.369527 4.135265 2.417607 2.906532 14 C 3.918126 4.079933 6.375190 2.818620 5.020836 15 C 1.746977 4.142371 7.832314 3.016138 4.302396 16 C 5.222198 1.350312 3.589099 3.734605 3.465321 17 C 6.249009 3.613340 3.610222 2.745144 3.649460 18 C 2.535342 6.254438 9.968445 4.388116 5.656969 19 C 6.530231 2.332548 2.343234 4.864630 4.502908 20 C 7.395798 4.108244 2.353434 4.133912 4.646939 21 C 5.938663 3.807777 6.069862 4.200015 1.340806 22 C 1.710471 6.002296 10.143639 5.124666 5.859925 23 C 7.489902 3.587928 1.339311 4.990806 4.982090 24 C 3.975839 7.635499 11.128458 5.189426 6.621466 25 C 7.054661 5.363763 6.576607 4.013902 2.087995 26 C 4.698274 8.708992 12.423412 6.536119 7.699776 27 C 4.972913 8.082564 11.082458 4.942599 6.767479 28 C 6.072775 9.988479 13.530015 7.465401 8.733028 29 C 6.289838 9.445367 12.304318 6.111955 7.919785 30 C 6.761351 10.324364 13.480760 7.287012 8.835741 31 C 8.185652 11.715898 14.741276 8.514448 10.078274 32 H 2.767278 2.329591 6.071899 3.303002 4.099082 33 H 3.257903 3.891487 7.434603 2.591068 2.072415 34 H 3.393436 2.307731 6.344786 3.353631 2.058703 35 H 4.383130 4.940535 6.928533 2.532160 5.190945 36 H 4.786561 3.887565 5.438442 3.106686 5.164706 37 H 3.830005 4.585704 7.059972 3.847463 5.932833 38 H 5.192646 4.597731 6.379491 0.976574 2.438989 39 H 6.457689 4.491133 4.495477 2.324181 3.846467 40 H 6.933590 2.569941 2.608232 5.837255 5.206340 41 H 8.351535 5.192136 2.596919 4.754410 5.441983 42 H 5.844403 3.434937 6.098420 4.874812 2.130462 43 H 2.445291 6.812627 11.103098 6.169069 6.683793 44 H 7.989058 6.364642 7.067360 4.607684 3.129234 45 H 4.428709 8.667497 12.652300 7.014459 7.897840 46 H 4.904995 7.479487 10.169808 4.048300 6.166588 47 H 6.771197 10.836413 14.517259 8.493058 9.610293 48 H 7.114019 9.934807 12.432712 6.287250 8.265971 6 7 8 9 10 6 N 0.000000 7 N 5.094392 0.000000 8 N 6.965980 2.252668 0.000000 9 N 7.608690 10.734967 12.735838 0.000000 10 C 3.231331 2.969106 4.488146 10.391888 0.000000 11 C 2.494489 4.447338 5.929928 10.046429 1.559946 12 C 3.588093 2.425747 3.605251 10.454142 1.545803 13 C 4.669694 3.409246 4.386445 11.830768 1.533405 14 C 3.018595 5.376549 7.010055 10.085296 2.550088 15 C 1.298436 4.884401 6.488740 8.867787 2.553607 16 C 5.519803 4.296167 4.660614 12.929949 2.574553 17 C 5.495603 3.688446 4.700405 12.222252 2.546898 18 C 1.376552 5.988546 7.756761 6.861719 4.436026 19 C 6.849216 5.215101 5.203394 14.224895 3.864186 20 C 6.830289 4.713392 5.236657 13.574051 3.841998 21 C 6.060179 2.196956 1.323615 12.317530 3.594973 22 C 2.313989 6.459642 7.932270 7.769592 4.804884 23 C 7.391332 5.363881 5.450623 14.494703 4.329275 24 C 2.453292 6.716066 8.617208 5.392289 5.550116 25 C 6.403861 1.322762 1.352577 11.781913 4.116843 26 C 3.743637 7.842889 9.628273 4.830634 6.819346 27 C 2.828459 6.596774 8.680218 4.831182 5.638404 28 C 4.877598 8.717828 10.571829 3.509237 7.924520 29 C 4.213564 7.610952 9.712517 3.509425 6.929841 30 C 5.070099 8.618052 10.614810 2.590969 7.977254 31 C 6.464380 9.756753 11.760765 1.162672 9.296600 32 H 3.327759 4.959113 6.082677 10.933824 2.142247 33 H 2.974374 2.731089 4.161994 9.483096 2.159854 34 H 4.068861 3.300869 3.916546 11.134196 2.193603 35 H 2.788860 5.287595 7.161915 9.302642 2.828956 36 H 4.057048 5.499217 6.959309 11.051069 2.764529 37 H 3.250139 6.381123 7.969403 10.118908 3.498878 38 H 3.789446 1.920936 4.050766 9.741278 1.932026 39 H 5.268868 3.537409 4.939248 11.521332 2.709246 40 H 7.581190 6.051788 5.758749 15.063985 4.726843 41 H 7.571874 5.288974 5.822479 13.982937 4.712050 42 H 6.411303 3.226026 2.152696 12.921652 4.004259 43 H 3.358047 7.318476 8.674380 7.741071 5.824026 44 H 7.106508 2.102385 2.149549 11.947825 4.950616 45 H 4.108498 8.204977 9.825194 5.631445 7.094273 46 H 2.446678 5.915873 8.077697 5.650337 4.881115 47 H 5.844369 9.636712 11.409402 3.492176 8.893522 48 H 4.842210 7.797175 9.962078 3.492727 7.271881 11 12 13 14 15 11 C 0.000000 12 C 2.543914 0.000000 13 C 2.524025 2.526571 0.000000 14 C 1.529561 3.901818 3.066460 0.000000 15 C 1.504685 2.906368 3.871022 2.486042 0.000000 16 C 3.154978 3.098762 1.395186 3.812914 4.486640 17 C 3.570582 3.635251 1.396261 3.628827 4.915944 18 C 3.672411 4.450573 5.905757 4.275585 2.218711 19 C 4.435397 4.400217 2.450317 4.832248 5.824681 20 C 4.744477 4.800006 2.441093 4.682053 6.168871 21 C 4.896230 2.530876 3.609594 6.111140 5.431591 22 C 3.910849 4.571923 6.187078 4.757058 2.436313 23 C 5.069626 5.082565 2.795964 5.174349 6.526149 24 C 4.938566 5.580279 7.045422 5.325949 3.582532 25 C 5.634082 3.475012 4.213545 6.560551 6.142939 26 C 6.169080 6.680122 8.326260 6.619845 4.728354 27 C 5.218966 5.881872 7.079580 5.346019 4.120836 28 C 7.360563 7.820094 9.434271 7.689849 5.975628 29 C 6.581363 7.147633 8.349501 6.619889 5.505966 30 C 7.542494 8.029567 9.449630 7.694451 6.305444 31 C 8.916659 9.355100 10.750249 8.998732 7.715594 32 H 1.094330 2.812229 2.633579 2.149545 2.107360 33 H 2.798783 1.093061 3.463459 4.149664 2.579537 34 H 2.762839 1.089944 2.829925 4.230694 3.124975 35 H 2.165340 4.185305 3.537671 1.091006 2.743971 36 H 2.170598 4.234927 2.691864 1.092992 3.440940 37 H 2.162950 4.699333 4.008066 1.093021 2.718728 38 H 3.220091 2.409753 2.726833 3.781766 3.746020 39 H 3.762323 3.869115 2.130397 3.646420 4.943760 40 H 5.144982 5.084944 3.426301 5.606748 6.464755 41 H 5.629279 5.707545 3.426362 5.391244 7.027087 42 H 5.086556 2.870282 3.919587 6.387290 5.616144 43 H 4.944778 5.449381 7.188727 5.797172 3.496147 44 H 6.481062 4.458016 5.010602 7.275266 6.979225 45 H 6.356965 6.820292 8.581387 6.944279 4.859521 46 H 4.565615 5.323608 6.250873 4.561330 3.713598 47 H 8.300273 8.702046 10.410220 8.674621 6.872159 48 H 7.044264 7.606928 8.610831 6.934566 6.136760 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.640388 6.814496 0.000000 19 C 1.384620 2.782729 7.998953 0.000000 20 C 2.758232 1.391176 8.149267 2.424707 0.000000 21 C 3.745792 4.286167 6.827064 4.502323 4.967770 22 C 6.654518 7.289129 1.372960 8.007662 8.555897 23 C 2.367535 2.385224 8.645239 1.386521 1.385661 24 C 7.917579 7.797511 1.469651 9.267424 9.165383 25 C 4.877799 4.314395 7.253076 5.543092 5.040182 26 C 9.117187 9.143648 2.509688 10.483588 10.510333 27 C 8.135021 7.596380 2.481152 9.431990 8.963449 28 C 10.316668 10.141613 3.778443 11.674665 11.520356 29 C 9.456131 8.765266 3.760600 10.736137 10.121922 30 C 10.474079 9.977359 4.270778 11.794839 11.349463 31 C 11.820761 11.196394 5.699057 13.126812 12.558412 32 H 2.736696 3.856596 4.305540 3.967708 4.823363 33 H 4.135650 4.487334 3.629584 5.466153 5.742768 34 H 2.891530 4.123619 4.788234 4.167496 5.117291 35 H 4.547562 3.839356 4.089760 5.565727 4.988275 36 H 3.346246 3.002832 5.342252 4.127838 3.842623 37 H 4.526848 4.630823 4.294314 5.488528 5.574247 38 H 4.015226 2.893312 4.929180 5.068851 4.212967 39 H 3.351955 1.084163 6.606449 3.866831 2.148093 40 H 2.152408 3.866116 8.650791 1.083442 3.410909 41 H 3.842271 2.165453 8.917748 3.400480 1.084123 42 H 3.677454 4.781699 7.100378 4.362387 5.343064 43 H 7.573088 8.328495 2.219799 8.915547 9.581997 44 H 5.763611 4.862155 7.957399 6.323914 5.492739 45 H 9.228637 9.524892 2.744143 10.599908 10.867806 46 H 7.386372 6.651883 2.668898 8.635583 8.003808 47 H 11.240371 11.164617 4.653871 12.608316 12.543185 48 H 9.805985 8.858956 4.628171 11.029633 10.180208 21 22 23 24 25 21 C 0.000000 22 C 6.865881 0.000000 23 C 5.039791 8.845100 0.000000 24 C 7.830569 2.537023 9.801008 0.000000 25 C 2.089310 7.654089 5.589902 7.958209 0.000000 26 C 8.832094 3.023050 11.093309 1.402945 9.030139 27 C 8.050996 3.775655 9.773107 1.402369 7.833061 28 C 9.883714 4.406466 12.200258 2.424407 9.869653 29 C 9.189635 4.956930 11.007855 2.425298 8.782535 30 C 10.050651 5.215167 12.166722 2.801321 9.760847 31 C 11.283031 6.619810 13.438133 4.229618 10.845025 32 H 4.931955 4.210257 4.841444 5.685555 6.023762 33 H 3.200922 3.814034 6.125345 4.664154 3.870543 34 H 2.644191 4.596803 5.107320 6.058394 4.134373 35 H 6.395327 4.866907 5.722868 4.890251 6.515870 36 H 6.130230 5.780662 4.311777 6.390270 6.560879 37 H 6.992357 4.638781 5.929104 5.348962 7.579750 38 H 3.676199 5.656281 5.115543 5.627907 3.138772 39 H 4.673549 7.271872 3.372192 7.420296 4.258275 40 H 5.013973 8.509153 2.162179 9.982891 6.292257 41 H 5.752618 9.428361 2.144663 9.837317 5.505034 42 H 1.081205 6.933296 5.137998 8.218491 3.149096 43 H 7.602459 1.080620 9.816503 2.947063 8.460436 44 H 3.135087 8.473274 6.176458 8.522342 1.081470 45 H 8.941713 2.724898 11.329084 2.165048 9.364803 46 H 7.488971 4.041739 8.877975 2.146468 7.172197 47 H 10.710879 5.065440 13.184983 3.407463 10.754884 48 H 9.551436 5.899356 11.169011 3.408647 8.926755 26 27 28 29 30 26 C 0.000000 27 C 2.413965 0.000000 28 C 1.384375 2.787957 0.000000 29 C 2.789157 1.385301 2.426826 0.000000 30 C 2.411085 2.410222 1.402407 1.401194 0.000000 31 C 3.716415 3.716544 2.451650 2.451468 1.428298 32 H 6.806927 6.137099 8.074154 7.516069 8.389022 33 H 5.702208 5.028997 6.817450 6.263298 7.064578 34 H 7.053621 6.558357 8.283496 7.864871 8.647339 35 H 6.245609 4.653008 7.181300 5.842299 7.012963 36 H 7.699996 6.337013 8.754982 7.578239 8.706254 37 H 6.538167 5.500990 7.626564 6.754518 7.725110 38 H 6.922640 5.330027 7.787295 6.406044 7.566138 39 H 8.795777 7.040992 9.685931 8.117518 9.388434 40 H 11.140744 10.254798 12.380516 11.586386 12.589856 41 H 11.208582 9.503587 12.145395 10.584277 11.865767 42 H 9.153437 8.595426 10.284740 9.789777 10.579697 43 H 2.914229 4.322637 4.250659 5.322089 5.296348 44 H 9.591884 8.250456 10.320037 9.080630 10.088829 45 H 1.084891 3.404102 2.129697 3.873963 3.387445 46 H 3.392593 1.084069 3.871953 2.146655 3.396483 47 H 2.146199 3.872652 1.084702 3.409439 2.159116 48 H 3.873988 2.147868 3.409639 1.084840 2.157944 31 32 33 34 35 31 C 0.000000 32 H 9.788871 0.000000 33 H 8.385066 3.255568 0.000000 34 H 10.011706 2.600495 1.779330 0.000000 35 H 8.253158 3.058782 4.262869 4.742215 0.000000 36 H 9.983812 2.497125 4.715223 4.522095 1.776190 37 H 9.031265 2.474021 4.856309 4.871209 1.774226 38 H 8.737179 4.031684 2.595887 3.460973 3.485921 39 H 10.538837 4.316823 4.524826 4.583076 3.537251 40 H 13.948490 4.492487 6.144174 4.647908 6.435876 41 H 13.011677 5.803378 6.595847 6.117471 5.550331 42 H 11.857905 4.892786 3.583973 2.543302 6.828410 43 H 6.630307 5.142453 4.653651 5.377528 5.923354 44 H 11.077287 6.955240 4.764955 5.186591 7.110938 45 H 4.579393 6.841184 5.854582 7.033169 6.729365 46 H 4.595180 5.568768 4.597647 6.090622 3.762199 47 H 2.674724 8.952466 7.678240 9.100909 8.211609 48 H 2.674664 8.044303 6.789096 8.416035 6.041108 36 37 38 39 40 36 H 0.000000 37 H 1.772490 0.000000 38 H 3.983232 4.816970 0.000000 39 H 3.163107 4.704304 2.407053 0.000000 40 H 4.930440 6.132704 6.047505 4.950182 0.000000 41 H 4.514809 6.282382 4.761986 2.498941 4.299244 42 H 6.394179 7.165993 4.506747 5.344341 4.653900 43 H 6.815928 5.599081 6.650856 8.332503 9.349042 44 H 7.244361 8.325912 3.662294 4.639894 7.107966 45 H 8.027899 6.783766 7.416189 9.289100 11.168474 46 H 5.483418 4.848689 4.473422 6.041672 9.509811 47 H 9.750761 8.558657 8.797866 10.735541 13.276380 48 H 7.809058 7.141780 6.528358 8.106323 11.937083 41 42 43 44 45 41 H 0.000000 42 H 6.217637 0.000000 43 H 10.473588 7.597219 0.000000 44 H 5.766812 4.166393 9.281919 0.000000 45 H 11.638826 9.141318 2.245984 10.007895 0.000000 46 H 8.495999 8.092918 4.796136 7.566447 4.297035 47 H 13.190601 11.065309 4.697272 11.210703 2.451770 48 H 10.537527 10.237499 6.345065 9.111183 4.958771 46 47 48 46 H 0.000000 47 H 4.956655 0.000000 48 H 2.479382 4.305306 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760480 0.0623129 0.0596321 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3374765893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= 0.000007 0.000015 -0.000001 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2842 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1626 990. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107109 A.U. after 5 cycles NFock= 5 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 0.000000728 -0.000002659 -0.000001924 2 9 0.000000350 -0.000001972 -0.000001089 3 9 -0.000000464 0.000001134 -0.000000246 4 8 -0.000000452 0.000001331 0.000000464 5 7 -0.000000672 -0.000001208 0.000002717 6 7 0.000000515 -0.000000209 -0.000001721 7 7 -0.000000021 0.000000478 0.000003252 8 7 -0.000000246 -0.000000932 0.000004840 9 7 -0.000000213 0.000002492 0.000000009 10 6 0.000000029 0.000000504 0.000000112 11 6 0.000000572 -0.000000493 -0.000001796 12 6 0.000000204 -0.000001700 0.000000753 13 6 -0.000000077 0.000000212 0.000000445 14 6 0.000000050 0.000001396 -0.000002561 15 6 -0.000000258 -0.000001025 -0.000001043 16 6 0.000000361 -0.000000910 -0.000000075 17 6 -0.000000107 0.000001820 0.000000397 18 6 -0.000000246 -0.000001045 -0.000001321 19 6 -0.000000027 -0.000000517 -0.000000641 20 6 -0.000000476 0.000002040 0.000000219 21 6 0.000000252 -0.000001384 0.000003654 22 6 -0.000000021 -0.000002597 -0.000001455 23 6 0.000000363 0.000000901 0.000000004 24 6 0.000000595 -0.000000082 -0.000001054 25 6 -0.000000241 -0.000000276 0.000004935 26 6 -0.000000233 -0.000001285 -0.000001195 27 6 -0.000000101 0.000001120 -0.000000446 28 6 0.000000571 -0.000000149 -0.000001579 29 6 -0.000000359 0.000001959 -0.000000491 30 6 -0.000000389 0.000000964 0.000000135 31 6 -0.000000029 0.000001859 -0.000000396 32 1 0.000000026 -0.000001354 -0.000001955 33 1 0.000000104 -0.000001337 0.000001393 34 1 0.000000136 -0.000002509 0.000000904 35 1 -0.000000064 0.000001911 -0.000002222 36 1 -0.000000066 0.000001359 -0.000002768 37 1 0.000000172 0.000000596 -0.000003746 38 1 0.000000218 0.000001438 0.000001684 39 1 -0.000000489 0.000002598 0.000000539 40 1 0.000000183 -0.000001457 -0.000000899 41 1 -0.000000326 0.000003205 0.000000583 42 1 0.000000103 -0.000003129 0.000003119 43 1 0.000000546 -0.000003609 -0.000002131 44 1 -0.000000428 0.000000962 0.000005669 45 1 0.000000346 -0.000002298 -0.000001541 46 1 -0.000000363 0.000001773 -0.000000502 47 1 0.000000146 -0.000001063 -0.000001072 48 1 -0.000000202 0.000003152 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005669 RMS 0.000001541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000157 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -7.20D-10 DEPred=-8.32D-10 R= 8.65D-01 Trust test= 8.65D-01 RLast= 7.11D-04 DXMaxT set to 5.82D-02 ITU= 0 1 -1 0 0 0 0 0 -1 0 -1 0 1 1 1 0 -1 -1 0 0 ITU= -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00052 0.00195 0.00288 0.00336 0.00468 Eigenvalues --- 0.00542 0.00971 0.01199 0.01464 0.01512 Eigenvalues --- 0.01792 0.01890 0.01948 0.01961 0.02071 Eigenvalues --- 0.02105 0.02122 0.02137 0.02167 0.02181 Eigenvalues --- 0.02199 0.02205 0.02207 0.02220 0.02240 Eigenvalues --- 0.02249 0.02267 0.02276 0.02288 0.02474 Eigenvalues --- 0.02520 0.02746 0.02884 0.03896 0.04488 Eigenvalues --- 0.04833 0.04905 0.05320 0.05527 0.05575 Eigenvalues --- 0.05680 0.05879 0.06267 0.06449 0.06891 Eigenvalues --- 0.07157 0.08137 0.08953 0.09267 0.12237 Eigenvalues --- 0.12377 0.14571 0.14881 0.15508 0.15658 Eigenvalues --- 0.15948 0.15965 0.16003 0.16009 0.16012 Eigenvalues --- 0.16013 0.16043 0.16099 0.16498 0.16701 Eigenvalues --- 0.17732 0.18335 0.18789 0.20883 0.21883 Eigenvalues --- 0.22214 0.22499 0.22854 0.23053 0.23506 Eigenvalues --- 0.24056 0.24329 0.24679 0.24922 0.24935 Eigenvalues --- 0.25133 0.25304 0.25768 0.26241 0.26683 Eigenvalues --- 0.27700 0.28893 0.29122 0.29723 0.31107 Eigenvalues --- 0.32177 0.32987 0.33361 0.34326 0.34469 Eigenvalues --- 0.34475 0.34540 0.34815 0.35128 0.35277 Eigenvalues --- 0.35405 0.35431 0.35444 0.35475 0.35527 Eigenvalues --- 0.35568 0.35620 0.35880 0.36060 0.36308 Eigenvalues --- 0.37962 0.40922 0.41924 0.42373 0.42549 Eigenvalues --- 0.42965 0.43930 0.45159 0.45644 0.45928 Eigenvalues --- 0.46213 0.46754 0.47267 0.47460 0.47733 Eigenvalues --- 0.48301 0.49016 0.49160 0.49586 0.52012 Eigenvalues --- 0.52780 0.54205 0.56196 0.56629 0.61120 Eigenvalues --- 0.63034 0.66201 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.69439586D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63763 0.36065 0.00172 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010655 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 3.30131 0.00000 0.00001 -0.00000 0.00000 3.30131 R2 3.23232 -0.00000 0.00000 -0.00000 -0.00000 3.23232 R3 2.55172 -0.00000 0.00000 -0.00000 -0.00000 2.55172 R4 2.53093 0.00000 -0.00000 0.00000 0.00000 2.53093 R5 2.65403 0.00000 -0.00001 0.00001 -0.00000 2.65403 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55031 0.00000 -0.00000 0.00000 0.00000 2.55031 R8 2.73660 0.00000 -0.00000 0.00000 -0.00000 2.73660 R9 2.53376 0.00000 0.00000 -0.00000 -0.00000 2.53376 R10 2.45369 0.00000 -0.00000 0.00000 0.00000 2.45369 R11 2.60131 -0.00000 -0.00000 0.00000 0.00000 2.60131 R12 2.49966 -0.00000 0.00000 -0.00000 -0.00000 2.49966 R13 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0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D100 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14129 -0.00000 -0.00001 -0.00000 -0.00001 -3.14130 D102 0.00164 -0.00000 -0.00001 -0.00001 -0.00002 0.00163 D103 0.00009 0.00000 -0.00001 -0.00000 -0.00001 0.00008 D104 -3.14016 0.00000 -0.00001 -0.00001 -0.00002 -3.14018 D105 3.14154 0.00000 0.00000 0.00000 0.00001 3.14155 D106 0.00089 0.00000 0.00000 0.00000 0.00001 0.00090 D107 0.00016 -0.00000 0.00000 0.00000 0.00001 0.00017 D108 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 D109 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D110 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13998 0.00000 0.00001 0.00000 0.00001 3.13999 D112 -0.00090 0.00000 0.00000 0.00000 0.00001 -0.00090 D113 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D114 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14045 D116 -0.00085 0.00000 -0.00000 0.00000 -0.00000 -0.00085 D117 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14114 -0.00000 0.00000 0.00000 0.00001 3.14115 D120 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00036 D121 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D122 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D123 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D124 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000713 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-5.277625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750767 -1.700365 2.560932 2 9 0 -3.564324 -1.137862 1.727442 3 9 0 -6.998525 -1.093279 -1.444894 4 8 0 -0.864949 0.297894 -1.249196 5 7 0 -2.136817 2.031865 0.743696 6 7 0 1.551263 -1.019572 0.226531 7 7 0 -1.834842 2.740520 -0.364431 8 7 0 -3.516778 3.729575 0.761347 9 7 0 8.660848 0.908422 -1.678410 10 6 0 -1.555158 -0.206456 -0.134866 11 6 0 -0.883902 -1.559607 0.254791 12 6 0 -1.434971 0.798716 1.033333 13 6 0 -3.030024 -0.450404 -0.476322 14 6 0 -0.801361 -2.503636 -0.945855 15 6 0 0.479932 -1.381133 0.864857 16 6 0 -3.962342 -0.899855 0.459264 17 6 0 -3.507852 -0.231114 -1.769820 18 6 0 2.651187 -0.965013 1.052416 19 6 0 -5.296903 -1.123454 0.165794 20 6 0 -4.838853 -0.441572 -2.115528 21 6 0 -3.141105 2.632011 1.398670 22 6 0 2.402300 -1.303392 2.359540 23 6 0 -5.712277 -0.884737 -1.135327 24 6 0 3.948182 -0.566561 0.487692 25 6 0 -2.692265 3.746324 -0.310736 26 6 0 5.110387 -0.514749 1.271816 27 6 0 4.035118 -0.227274 -0.870235 28 6 0 6.322720 -0.136459 0.720781 29 6 0 5.242586 0.152519 -1.433119 30 6 0 6.395819 0.200094 -0.638679 31 6 0 7.644425 0.590592 -1.211854 32 1 0 -1.524964 -2.012024 1.017626 33 1 0 -0.377933 1.030006 1.188113 34 1 0 -1.851323 0.391695 1.954725 35 1 0 -0.146652 -2.085736 -1.712020 36 1 0 -1.792387 -2.664338 -1.377913 37 1 0 -0.400882 -3.471565 -0.633724 38 1 0 -1.067275 1.251664 -1.304731 39 1 0 -2.801807 0.107427 -2.519686 40 1 0 -5.983887 -1.471281 0.927973 41 1 0 -5.197335 -0.268210 -3.123872 42 1 0 -3.553713 2.245507 2.320284 43 1 0 3.084894 -1.343203 3.196332 44 1 0 -2.713747 4.514668 -1.071501 45 1 0 5.074812 -0.772768 2.324977 46 1 0 3.137564 -0.265919 -1.476954 47 1 0 7.215191 -0.100229 1.336218 48 1 0 5.298754 0.413083 -2.484702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430703 0.000000 3 F 8.744525 4.675408 0.000000 4 O 4.595721 4.267130 6.292409 0.000000 5 N 5.056681 3.612852 6.180021 2.931880 0.000000 6 N 2.560019 5.332538 8.711944 3.122750 4.814630 7 N 5.913085 4.733802 6.521429 2.773071 1.349565 8 N 7.136855 4.962615 6.344288 4.780263 2.187881 9 N 9.345970 12.854647 15.788517 9.554986 11.122872 10 C 3.849205 2.893519 5.668586 1.404454 2.473920 11 C 2.830236 3.087270 6.363569 2.390115 3.835036 12 C 3.654643 2.960788 6.377647 2.405345 1.448149 13 C 5.008162 2.369526 4.135266 2.417609 2.906531 14 C 3.918150 4.079930 6.375185 2.818622 5.020836 15 C 1.746978 4.142372 7.832313 3.016132 4.302396 16 C 5.222185 1.350312 3.589100 3.734606 3.465317 17 C 6.248995 3.613340 3.610222 2.745148 3.649462 18 C 2.535342 6.254448 9.968447 4.388116 5.656993 19 C 6.530224 2.332548 2.343234 4.864632 4.502905 20 C 7.395788 4.108243 2.353434 4.133916 4.646940 21 C 5.938603 3.807775 6.069871 4.200022 1.340806 22 C 1.710470 6.002296 10.143637 5.124647 5.859904 23 C 7.489895 3.587928 1.339311 4.990809 4.982089 24 C 3.975839 7.635517 11.128464 5.189440 6.621523 25 C 7.054599 5.363761 6.576621 4.013908 2.087994 26 C 4.698275 8.708989 12.423404 6.536094 7.699748 27 C 4.972913 8.082612 11.082485 4.942678 6.767663 28 C 6.072777 9.988485 13.530012 7.465391 8.733036 29 C 6.289838 9.445417 12.304347 6.112033 7.919978 30 C 6.761351 10.324394 13.480773 7.287046 8.835849 31 C 8.185653 11.715932 14.741293 8.514488 10.078399 32 H 2.767287 2.329590 6.071900 3.303002 4.099078 33 H 3.257840 3.891480 7.434602 2.591071 2.072414 34 H 3.393387 2.307720 6.344780 3.353631 2.058702 35 H 4.383149 4.940532 6.928527 2.532163 5.190948 36 H 4.786583 3.887560 5.438436 3.106691 5.164705 37 H 3.830048 4.585700 7.059967 3.847465 5.932832 38 H 5.192600 4.597735 6.379509 0.976574 2.438993 39 H 6.457675 4.491133 4.495477 2.324187 3.846471 40 H 6.933585 2.569942 2.608232 5.837257 5.206336 41 H 8.351525 5.192135 2.596920 4.754414 5.441985 42 H 5.844345 3.434932 6.098425 4.874817 2.130462 43 H 2.445291 6.812628 11.103097 6.169049 6.683769 44 H 7.988996 6.364641 7.067377 4.607690 3.129233 45 H 4.428710 8.667469 12.652277 7.014398 7.897721 46 H 4.904993 7.479556 10.169850 4.048440 6.166863 47 H 6.771199 10.836405 14.517246 8.493027 9.610252 48 H 7.114019 9.934875 12.432755 6.287366 8.266240 6 7 8 9 10 6 N 0.000000 7 N 5.094432 0.000000 8 N 6.966022 2.252668 0.000000 9 N 7.608689 10.735112 12.736008 0.000000 10 C 3.231349 2.969106 4.488150 10.391933 0.000000 11 C 2.494487 4.447338 5.929932 10.046426 1.559947 12 C 3.588132 2.425746 3.605251 10.454241 1.545802 13 C 4.669705 3.409248 4.386454 11.830803 1.533405 14 C 3.018572 5.376552 7.010061 10.085245 2.550088 15 C 1.298436 4.884398 6.488740 8.867787 2.553606 16 C 5.519813 4.296167 4.660622 12.929982 2.574553 17 C 5.495610 3.688453 4.700419 12.222281 2.546899 18 C 1.376552 5.988563 7.756782 6.861719 4.436033 19 C 6.849223 5.215103 5.203405 14.224922 3.864186 20 C 6.830293 4.713399 5.236675 13.574074 3.841998 21 C 6.060221 2.196957 1.323615 12.317681 3.594976 22 C 2.313989 6.459614 7.932242 7.769593 4.804873 23 C 7.391337 5.363885 5.450639 14.494726 4.329275 24 C 2.453293 6.716120 8.617268 5.392290 5.550136 25 C 6.403901 1.322762 1.352577 11.782079 4.116845 26 C 3.743639 7.842850 9.628232 4.830633 6.819332 27 C 2.828457 6.596975 8.680429 4.831183 5.638474 28 C 4.877599 8.717828 10.571830 3.509236 7.924519 29 C 4.213562 7.611166 9.712748 3.509426 6.929910 30 C 5.070098 8.618165 10.614937 2.590970 7.977290 31 C 6.464379 9.756886 11.760918 1.162672 9.296640 32 H 3.327757 4.959111 6.082678 10.933818 2.142247 33 H 2.974426 2.731087 4.161989 9.483212 2.159855 34 H 4.068897 3.300869 3.916546 11.134290 2.193602 35 H 2.788836 5.287602 7.161923 9.302589 2.828957 36 H 4.057030 5.499221 6.959316 11.051019 2.764530 37 H 3.250104 6.381125 7.969407 10.118824 3.498878 38 H 3.789461 1.920942 4.050777 9.741346 1.932027 39 H 5.268876 3.537418 4.939263 11.521362 2.709248 40 H 7.581197 6.051788 5.758758 15.064012 4.726843 41 H 7.571877 5.288982 5.822499 13.982955 4.712051 42 H 6.411343 3.226026 2.152697 12.921797 4.004261 43 H 3.358047 7.318444 8.674347 7.741071 5.824015 44 H 7.106547 2.102385 2.149549 11.948002 4.950619 45 H 4.108502 8.204842 9.825042 5.631444 7.094226 46 H 2.446673 5.916182 8.078010 5.650338 4.881228 47 H 5.844371 9.636657 11.409340 3.492174 8.893503 48 H 4.842207 7.797481 9.962407 3.492727 7.271979 11 12 13 14 15 11 C 0.000000 12 C 2.543913 0.000000 13 C 2.524024 2.526569 0.000000 14 C 1.529560 3.901817 3.066458 0.000000 15 C 1.504685 2.906368 3.871021 2.486042 0.000000 16 C 3.154977 3.098758 1.395186 3.812909 4.486640 17 C 3.570583 3.635251 1.396261 3.628825 4.915942 18 C 3.672410 4.450594 5.905761 4.275574 2.218711 19 C 4.435395 4.400213 2.450317 4.832242 5.824681 20 C 4.744476 4.800005 2.441094 4.682049 6.168869 21 C 4.896232 2.530876 3.609600 6.111143 5.431592 22 C 3.910848 4.571907 6.187071 4.757065 2.436313 23 C 5.069624 5.082563 2.795965 5.174344 6.526148 24 C 4.938564 5.580327 7.045436 5.325925 3.582532 25 C 5.634084 3.475011 4.213552 6.560556 6.142936 26 C 6.169081 6.680103 8.326248 6.619857 4.728356 27 C 5.218961 5.882015 7.079632 5.345940 4.120835 28 C 7.360564 7.820103 9.434269 7.689846 5.975629 29 C 6.581358 7.147778 8.349554 6.619810 5.505965 30 C 7.542491 8.029648 9.449657 7.694408 6.305443 31 C 8.916656 9.355192 10.750281 8.998683 7.715593 32 H 1.094330 2.812224 2.633580 2.149544 2.107361 33 H 2.798784 1.093061 3.463458 4.149668 2.579538 34 H 2.762836 1.089944 2.829921 4.230689 3.124977 35 H 2.165340 4.185307 3.537668 1.091006 2.743970 36 H 2.170599 4.234925 2.691861 1.092992 3.440940 37 H 2.162949 4.699331 4.008064 1.093021 2.718728 38 H 3.220090 2.409752 2.726844 3.781769 3.746008 39 H 3.762325 3.869117 2.130398 3.646420 4.943759 40 H 5.144981 5.084940 3.426301 5.606743 6.464756 41 H 5.629279 5.707545 3.426362 5.391240 7.027084 42 H 5.086556 2.870281 3.919590 6.387289 5.616144 43 H 4.944778 5.449363 7.188720 5.797180 3.496146 44 H 6.481065 4.458015 5.010609 7.275273 6.979221 45 H 6.356969 6.820204 8.581349 6.944326 4.859525 46 H 4.565606 5.323821 6.250955 4.561203 3.713595 47 H 8.300275 8.702019 10.410204 8.674637 6.872161 48 H 7.044257 7.607124 8.610908 6.934457 6.136758 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.640394 6.814498 0.000000 19 C 1.384621 2.782729 7.998958 0.000000 20 C 2.758232 1.391176 8.149267 2.424707 0.000000 21 C 3.745796 4.286177 6.827087 4.502329 4.967781 22 C 6.654514 7.289121 1.372960 8.007661 8.555891 23 C 2.367535 2.385224 8.645241 1.386521 1.385661 24 C 7.917593 7.797521 1.469651 9.267435 9.165389 25 C 4.877803 4.314408 7.253093 5.543100 5.040197 26 C 9.117179 9.143634 2.509689 10.483582 10.510320 27 C 8.135066 7.596424 2.481151 9.432026 8.963484 28 C 10.316669 10.141607 3.778444 11.674666 11.520350 29 C 9.456178 8.765313 3.760600 10.736176 10.121959 30 C 10.474104 9.977380 4.270778 11.794859 11.349479 31 C 11.820791 11.196419 5.699057 13.126837 12.558432 32 H 2.736695 3.856597 4.305540 3.967707 4.823363 33 H 4.135646 4.487336 3.629612 5.466150 5.742769 34 H 2.891523 4.123616 4.788258 4.167489 5.117287 35 H 4.547558 3.839353 4.089747 5.565722 4.988271 36 H 3.346240 3.002831 5.342242 4.127831 3.842619 37 H 4.526844 4.630821 4.294297 5.488522 5.574244 38 H 4.015236 2.893329 4.929174 5.068864 4.212985 39 H 3.351955 1.084163 6.606450 3.866831 2.148092 40 H 2.152408 3.866116 8.650797 1.083442 3.410909 41 H 3.842271 2.165453 8.917747 3.400480 1.084123 42 H 3.677455 4.781705 7.100402 4.362389 5.343071 43 H 7.573086 8.328487 2.219798 8.915546 9.581991 44 H 5.763617 4.862170 7.957414 6.323924 5.492757 45 H 9.228607 9.524855 2.744145 10.599883 10.867775 46 H 7.386439 6.651957 2.668897 8.635637 8.003866 47 H 11.240360 11.164598 4.653872 12.608306 12.543167 48 H 9.806051 8.859026 4.628171 11.029688 10.180265 21 22 23 24 25 21 C 0.000000 22 C 6.865858 0.000000 23 C 5.039800 8.845097 0.000000 24 C 7.830628 2.537023 9.801016 0.000000 25 C 2.089310 7.654058 5.589915 7.958267 0.000000 26 C 8.832061 3.023051 11.093299 1.402945 9.030094 27 C 8.051187 3.775655 9.773139 1.402369 7.833275 28 C 9.883721 4.406467 12.200255 2.424407 9.869650 29 C 9.189842 4.956931 11.007889 2.425298 8.782770 30 C 10.050767 5.215168 12.166738 2.801321 9.760972 31 C 11.283168 6.619811 13.438153 4.229618 10.845175 32 H 4.931954 4.210261 4.841444 5.685554 6.023762 33 H 3.200917 3.814012 6.125344 4.664214 3.870538 34 H 2.644192 4.596793 5.107315 6.058441 4.134372 35 H 6.395333 4.866911 5.722863 4.890224 6.515878 36 H 6.130234 5.780668 4.311771 6.390249 6.560887 37 H 6.992359 4.638796 5.929099 5.348923 7.579754 38 H 3.676208 5.656248 5.115560 5.627924 3.138781 39 H 4.673560 7.271863 3.372191 7.420306 4.258290 40 H 5.013978 8.509154 2.162178 9.982904 6.292263 41 H 5.752630 9.428354 2.144664 9.837321 5.505051 42 H 1.081205 6.933276 5.138003 8.218549 3.149097 43 H 7.602432 1.080620 9.816501 2.947061 8.460400 44 H 3.135087 8.473240 6.176474 8.522398 1.081470 45 H 8.941580 2.724899 11.329057 2.165048 9.364649 46 H 7.489252 4.041738 8.878026 2.146467 7.172522 47 H 10.710831 5.065442 13.184969 3.407463 10.754818 48 H 9.551724 5.899357 11.169062 3.408647 8.927094 26 27 28 29 30 26 C 0.000000 27 C 2.413965 0.000000 28 C 1.384375 2.787957 0.000000 29 C 2.789157 1.385301 2.426826 0.000000 30 C 2.411084 2.410222 1.402407 1.401194 0.000000 31 C 3.716415 3.716545 2.451650 2.451468 1.428298 32 H 6.806932 6.137089 8.074157 7.516058 8.389017 33 H 5.702187 5.029172 6.817463 6.263472 7.064676 34 H 7.053610 6.558484 8.283511 7.865002 8.647417 35 H 6.245618 4.652923 7.181294 5.842214 7.012917 36 H 7.700006 6.336942 8.754979 7.578164 8.706214 37 H 6.538190 5.500860 7.626561 6.754387 7.725040 38 H 6.922594 5.330146 7.787272 6.406165 7.566187 39 H 8.795761 7.041041 9.685923 8.117569 9.388456 40 H 11.140740 10.254831 12.380519 11.586422 12.589877 41 H 11.208567 9.503617 12.145385 10.584310 11.865779 42 H 9.153411 8.595604 10.284751 9.789970 10.579809 43 H 2.914227 4.322637 4.250659 5.322089 5.296348 44 H 9.591832 8.250679 10.320029 9.080878 10.088958 45 H 1.084891 3.404102 2.129697 3.873963 3.387444 46 H 3.392593 1.084069 3.871953 2.146655 3.396483 47 H 2.146200 3.872652 1.084702 3.409439 2.159116 48 H 3.873988 2.147868 3.409638 1.084839 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788865 0.000000 33 H 8.385175 3.255564 0.000000 34 H 10.011794 2.600487 1.779330 0.000000 35 H 8.253107 3.058782 4.262877 4.742214 0.000000 36 H 9.983765 2.497126 4.715225 4.522089 1.776190 37 H 9.031185 2.474020 4.856311 4.871204 1.774226 38 H 8.737239 4.031684 2.595881 3.460973 3.485925 39 H 10.538863 4.316825 4.524831 4.583076 3.537250 40 H 13.948515 4.492487 6.144170 4.647901 6.435871 41 H 13.011693 5.803379 6.595848 6.117468 5.550326 42 H 11.858037 4.892782 3.583968 2.543301 6.828412 43 H 6.630308 5.142457 4.653626 5.377518 5.923358 44 H 11.077445 6.955240 4.764950 5.186591 7.110948 45 H 4.579392 6.841196 5.854475 7.033094 6.729407 46 H 4.595180 5.568750 4.597905 6.090803 3.762056 47 H 2.674723 8.952472 7.678209 9.100891 8.211621 48 H 2.674664 8.044288 6.789326 8.416209 6.040992 36 37 38 39 40 36 H 0.000000 37 H 1.772490 0.000000 38 H 3.983241 4.816972 0.000000 39 H 3.163108 4.704304 2.407072 0.000000 40 H 4.930433 6.132698 6.047518 4.950182 0.000000 41 H 4.514806 6.282379 4.762005 2.498939 4.299243 42 H 6.394178 7.165990 4.506754 5.344348 4.653900 43 H 6.815936 5.599096 6.650820 8.332493 9.349045 44 H 7.244372 8.325918 3.662303 4.639911 7.107974 45 H 8.027942 6.783851 7.416086 9.289060 11.168454 46 H 5.483306 4.848485 4.473633 6.041755 9.509860 47 H 9.750775 8.558687 8.797810 10.735518 13.276374 48 H 7.808955 7.141600 6.528542 8.106401 11.937133 41 42 43 44 45 41 H 0.000000 42 H 6.217645 0.000000 43 H 10.473581 7.597197 0.000000 44 H 5.766833 4.166394 9.281879 0.000000 45 H 11.638794 9.141195 2.245980 10.007731 0.000000 46 H 8.496051 8.093174 4.796136 7.566786 4.297035 47 H 13.190580 11.065268 4.697271 11.210628 2.451770 48 H 10.537579 10.237765 6.345066 9.111548 4.958771 46 47 48 46 H 0.000000 47 H 4.956655 0.000000 48 H 2.479383 4.305305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760491 0.0623122 0.0596320 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3358349341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.chk" B after Tr= -0.000002 -0.000004 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2432 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2716 1891. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107109 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000002861 -0.000002245 2 9 0.000000273 -0.000002258 -0.000000736 3 9 -0.000000157 0.000001139 -0.000000174 4 8 -0.000000441 0.000001334 0.000000604 5 7 -0.000000057 -0.000000998 0.000002900 6 7 0.000000255 -0.000000122 -0.000001329 7 7 -0.000000264 0.000000069 0.000003365 8 7 -0.000000214 -0.000001075 0.000004932 9 7 -0.000000408 0.000002419 0.000000047 10 6 0.000000006 0.000000200 0.000000192 11 6 0.000000151 -0.000000288 -0.000001737 12 6 0.000000166 -0.000001288 0.000001019 13 6 0.000000019 0.000000385 -0.000000238 14 6 0.000000107 0.000001047 -0.000002609 15 6 0.000000021 -0.000001313 -0.000001080 16 6 0.000000066 -0.000000755 -0.000000292 17 6 0.000000008 0.000001719 0.000000540 18 6 0.000000116 -0.000001104 -0.000001529 19 6 0.000000174 -0.000000555 -0.000000467 20 6 -0.000000446 0.000002030 0.000000273 21 6 0.000000088 -0.000001719 0.000003193 22 6 0.000000302 -0.000002466 -0.000001534 23 6 -0.000000031 0.000000953 -0.000000217 24 6 0.000000377 -0.000000288 -0.000000954 25 6 -0.000000309 0.000000154 0.000004963 26 6 -0.000000057 -0.000001200 -0.000001331 27 6 -0.000000078 0.000001270 -0.000000697 28 6 0.000000141 -0.000000412 -0.000001059 29 6 -0.000000329 0.000001940 -0.000000350 30 6 -0.000000199 0.000001044 -0.000000317 31 6 0.000000150 0.000001989 -0.000000399 32 1 0.000000209 -0.000001330 -0.000001920 33 1 0.000000099 -0.000001417 0.000001327 34 1 0.000000242 -0.000002401 0.000000812 35 1 -0.000000095 0.000001948 -0.000002220 36 1 -0.000000005 0.000001456 -0.000002672 37 1 0.000000146 0.000000652 -0.000003801 38 1 -0.000000256 0.000001293 0.000001746 39 1 -0.000000306 0.000002695 0.000000604 40 1 0.000000184 -0.000001462 -0.000000825 41 1 -0.000000375 0.000003204 0.000000513 42 1 0.000000143 -0.000002880 0.000003080 43 1 0.000000525 -0.000003472 -0.000001913 44 1 -0.000000459 0.000001075 0.000005618 45 1 0.000000311 -0.000002342 -0.000001417 46 1 -0.000000203 0.000001872 -0.000000529 47 1 0.000000214 -0.000001062 -0.000001022 48 1 -0.000000282 0.000003181 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000072 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 DE= -1.41D-11 DEPred=-5.28D-11 R= 2.67D-01 Trust test= 2.67D-01 RLast= 2.94D-04 DXMaxT set to 5.82D-02 ITU= 0 0 1 -1 0 0 0 0 0 -1 0 -1 0 1 1 1 0 -1 -1 0 ITU= 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00053 0.00192 0.00289 0.00339 0.00481 Eigenvalues --- 0.00541 0.00991 0.01214 0.01463 0.01511 Eigenvalues --- 0.01791 0.01884 0.01940 0.01961 0.02071 Eigenvalues --- 0.02099 0.02136 0.02138 0.02167 0.02179 Eigenvalues --- 0.02201 0.02206 0.02207 0.02221 0.02240 Eigenvalues --- 0.02250 0.02268 0.02276 0.02288 0.02475 Eigenvalues --- 0.02520 0.02775 0.02943 0.03918 0.04746 Eigenvalues --- 0.04841 0.04905 0.05396 0.05541 0.05566 Eigenvalues --- 0.05681 0.05879 0.06290 0.06462 0.06928 Eigenvalues --- 0.07184 0.08155 0.08946 0.09292 0.12192 Eigenvalues --- 0.12941 0.14584 0.14869 0.15455 0.15657 Eigenvalues --- 0.15951 0.15965 0.16005 0.16009 0.16014 Eigenvalues --- 0.16019 0.16043 0.16101 0.16495 0.16740 Eigenvalues --- 0.17745 0.18240 0.18806 0.21241 0.21889 Eigenvalues --- 0.22002 0.22604 0.22803 0.23251 0.23511 Eigenvalues --- 0.24121 0.24322 0.24657 0.24923 0.24980 Eigenvalues --- 0.25242 0.25260 0.25751 0.26223 0.26736 Eigenvalues --- 0.27674 0.29082 0.29247 0.29646 0.31318 Eigenvalues --- 0.32305 0.33005 0.33507 0.34342 0.34465 Eigenvalues --- 0.34477 0.34540 0.34812 0.35091 0.35226 Eigenvalues --- 0.35405 0.35419 0.35453 0.35469 0.35527 Eigenvalues --- 0.35584 0.35629 0.35886 0.36115 0.36319 Eigenvalues --- 0.37711 0.40928 0.42036 0.42415 0.42589 Eigenvalues --- 0.42999 0.44019 0.45241 0.45477 0.45856 Eigenvalues --- 0.46220 0.46761 0.47423 0.47496 0.47727 Eigenvalues --- 0.48630 0.48917 0.49094 0.49847 0.52010 Eigenvalues --- 0.52711 0.54332 0.56244 0.56622 0.61364 Eigenvalues --- 0.63270 0.66140 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.91847989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47332 0.52668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30131 -0.00000 -0.00000 0.00000 -0.00000 3.30131 R2 3.23232 -0.00000 0.00000 -0.00000 0.00000 3.23232 R3 2.55172 -0.00000 0.00000 -0.00000 0.00000 2.55172 R4 2.53093 0.00000 -0.00000 0.00000 -0.00000 2.53093 R5 2.65403 -0.00000 0.00000 -0.00000 -0.00000 2.65403 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55031 -0.00000 -0.00000 0.00000 -0.00000 2.55031 R8 2.73660 0.00000 0.00000 0.00000 0.00000 2.73660 R9 2.53376 -0.00000 0.00000 -0.00000 0.00000 2.53376 R10 2.45369 0.00000 -0.00000 0.00000 0.00000 2.45369 R11 2.60131 -0.00000 -0.00000 -0.00000 -0.00000 2.60131 R12 2.49966 0.00000 0.00000 -0.00000 0.00000 2.49966 R13 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R14 2.55600 -0.00000 -0.00000 0.00000 -0.00000 2.55600 R15 2.19713 -0.00000 -0.00000 -0.00000 -0.00000 2.19713 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84344 -0.00000 0.00000 -0.00000 -0.00000 2.84344 R21 2.06798 0.00000 -0.00000 0.00000 0.00000 2.06798 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63652 0.00000 0.00000 -0.00000 0.00000 2.63652 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62894 0.00000 0.00000 0.00000 0.00000 2.62894 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59452 0.00000 0.00000 -0.00000 0.00000 2.59452 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62014 -0.00000 0.00000 -0.00000 -0.00000 2.62014 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65009 -0.00000 0.00000 -0.00000 0.00000 2.65009 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R48 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64787 0.00000 -0.00000 0.00000 0.00000 2.64787 R50 2.05005 -0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69909 0.00000 -0.00000 0.00000 0.00000 2.69909 A1 1.56377 0.00000 0.00000 -0.00000 0.00000 1.56377 A2 1.86923 -0.00000 -0.00000 0.00000 -0.00000 1.86923 A3 2.09777 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A4 1.91098 -0.00000 -0.00000 0.00000 -0.00000 1.91098 A5 2.27373 0.00000 -0.00000 0.00000 0.00000 2.27373 A6 1.95559 -0.00000 0.00000 -0.00000 0.00000 1.95559 A7 1.79354 -0.00000 0.00000 -0.00000 0.00000 1.79354 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79148 A9 1.87362 0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90486 -0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93171 -0.00000 -0.00000 0.00000 -0.00000 1.93171 A12 1.91966 0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90869 -0.00000 0.00000 -0.00000 -0.00000 1.90869 A14 1.92465 0.00000 0.00000 -0.00000 0.00000 1.92465 A15 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A16 1.96971 0.00000 0.00000 -0.00000 0.00000 1.96971 A17 1.85528 -0.00000 0.00000 -0.00000 0.00000 1.85528 A18 1.92043 -0.00000 -0.00000 -0.00000 -0.00000 1.92043 A19 1.90036 0.00000 -0.00000 0.00000 0.00000 1.90036 A20 1.87274 -0.00000 -0.00000 0.00000 0.00000 1.87274 A21 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89317 0.00000 0.00000 -0.00000 0.00000 1.89317 A23 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A24 1.89631 -0.00000 -0.00000 0.00000 -0.00000 1.89631 A25 1.94586 0.00000 0.00000 -0.00000 -0.00000 1.94586 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A28 2.10651 -0.00000 -0.00000 -0.00000 -0.00000 2.10651 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A31 1.93062 -0.00000 -0.00000 0.00000 0.00000 1.93062 A32 1.92002 0.00000 0.00000 -0.00000 0.00000 1.92002 A33 1.89952 0.00000 -0.00000 0.00000 0.00000 1.89952 A34 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89114 0.00000 0.00000 -0.00000 0.00000 1.89114 A36 1.98259 -0.00000 -0.00000 -0.00000 -0.00000 1.98259 A37 2.10886 0.00000 -0.00000 0.00000 0.00000 2.10886 A38 2.19145 -0.00000 0.00000 -0.00000 -0.00000 2.19145 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04283 -0.00000 -0.00000 0.00000 0.00000 2.04283 A41 2.15793 -0.00000 -0.00000 -0.00000 -0.00000 2.15793 A42 2.13397 0.00000 -0.00000 0.00000 0.00000 2.13397 A43 2.05661 -0.00000 -0.00000 0.00000 -0.00000 2.05661 A44 2.09258 0.00000 0.00000 -0.00000 0.00000 2.09258 A45 2.00048 -0.00000 -0.00000 -0.00000 -0.00000 2.00048 A46 2.07759 0.00000 0.00000 -0.00000 -0.00000 2.07759 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A49 2.11051 0.00000 -0.00000 0.00000 0.00000 2.11051 A50 2.12406 -0.00000 0.00000 -0.00000 -0.00000 2.12406 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09515 0.00000 -0.00000 0.00000 0.00000 2.09515 A54 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21248 -0.00000 -0.00000 0.00000 -0.00000 2.21248 A57 1.92232 0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10619 0.00000 -0.00000 0.00000 0.00000 2.10619 A59 2.25467 -0.00000 0.00000 -0.00000 -0.00000 2.25467 A60 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A61 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12507 -0.00000 -0.00000 0.00000 0.00000 2.12507 A64 2.08562 0.00000 0.00000 -0.00000 -0.00000 2.08562 A65 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12298 -0.00000 0.00000 -0.00000 0.00000 2.12298 A68 2.15827 -0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10205 -0.00000 -0.00000 0.00000 -0.00000 2.10205 A71 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 A72 2.11042 0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07371 -0.00000 0.00000 -0.00000 -0.00000 2.07371 A74 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09906 A75 2.09102 0.00000 0.00000 -0.00000 0.00000 2.09102 A76 2.09881 0.00000 -0.00000 0.00000 0.00000 2.09881 A77 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A78 2.09014 0.00000 0.00000 -0.00000 0.00000 2.09014 A79 2.10000 0.00000 -0.00000 0.00000 0.00000 2.10000 A80 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A81 2.09274 -0.00000 -0.00000 0.00000 0.00000 2.09274 A82 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14164 0.00000 -0.00000 -0.00000 -0.00000 3.14164 D1 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D2 3.12442 0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14096 0.00000 -0.00001 0.00000 -0.00001 3.14095 D5 -2.81081 -0.00000 -0.00001 0.00001 0.00000 -2.81081 D6 -0.73077 0.00000 -0.00001 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-0.00000 3.14045 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D120 -0.00036 -0.00000 -0.00000 0.00000 -0.00000 -0.00036 D121 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D122 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D123 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D124 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.520810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750767 -1.700384 2.560940 2 9 0 -3.564325 -1.137835 1.727456 3 9 0 -6.998528 -1.093278 -1.444878 4 8 0 -0.864947 0.297867 -1.249207 5 7 0 -2.136799 2.031868 0.743669 6 7 0 1.551258 -1.019578 0.226541 7 7 0 -1.834823 2.740508 -0.364467 8 7 0 -3.516749 3.729588 0.761305 9 7 0 8.660822 0.908483 -1.678401 10 6 0 -1.555156 -0.206467 -0.134869 11 6 0 -0.883906 -1.559617 0.254802 12 6 0 -1.434959 0.798718 1.033318 13 6 0 -3.030023 -0.450410 -0.476319 14 6 0 -0.801368 -2.503657 -0.945836 15 6 0 0.479929 -1.381143 0.864867 16 6 0 -3.962343 -0.899843 0.459274 17 6 0 -3.507851 -0.231135 -1.769819 18 6 0 2.651183 -0.965024 1.052424 19 6 0 -5.296905 -1.123439 0.165809 20 6 0 -4.838854 -0.441591 -2.115523 21 6 0 -3.141081 2.632029 1.398638 22 6 0 2.402299 -1.303410 2.359547 23 6 0 -5.712279 -0.884737 -1.135316 24 6 0 3.948176 -0.566563 0.487699 25 6 0 -2.692239 3.746319 -0.310781 26 6 0 5.110400 -0.514835 1.271800 27 6 0 4.035088 -0.227180 -0.870205 28 6 0 6.322728 -0.136529 0.720766 29 6 0 5.242551 0.152629 -1.433089 30 6 0 6.395803 0.200123 -0.638671 31 6 0 7.644404 0.590639 -1.211846 32 1 0 -1.524971 -2.012024 1.017640 33 1 0 -0.377919 1.030004 1.188093 34 1 0 -1.851311 0.391710 1.954716 35 1 0 -0.146655 -2.085767 -1.712003 36 1 0 -1.792393 -2.664358 -1.377894 37 1 0 -0.400893 -3.471585 -0.633695 38 1 0 -1.067267 1.251638 -1.304751 39 1 0 -2.801805 0.107392 -2.519691 40 1 0 -5.983890 -1.471252 0.927993 41 1 0 -5.197335 -0.268241 -3.123869 42 1 0 -3.553689 2.245537 2.320258 43 1 0 3.084894 -1.343218 3.196338 44 1 0 -2.713717 4.514655 -1.071554 45 1 0 5.074844 -0.772936 2.324942 46 1 0 3.137519 -0.265762 -1.476906 47 1 0 7.215214 -0.100365 1.336184 48 1 0 5.298700 0.413270 -2.484654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430708 0.000000 3 F 8.744525 4.675408 0.000000 4 O 4.595732 4.267130 6.292408 0.000000 5 N 5.056700 3.612851 6.180024 2.931880 0.000000 6 N 2.560019 5.332534 8.711941 3.122746 4.814614 7 N 5.913104 4.733800 6.521431 2.773070 1.349565 8 N 7.136874 4.962612 6.344294 4.780263 2.187881 9 N 9.345971 12.854630 15.788503 9.554964 11.122816 10 C 3.849214 2.893520 5.668586 1.404454 2.473920 11 C 2.830237 3.087273 6.363568 2.390115 3.835036 12 C 3.654660 2.960788 6.377649 2.405345 1.448149 13 C 5.008168 2.369526 4.135266 2.417608 2.906531 14 C 3.918143 4.079937 6.375187 2.818619 5.020836 15 C 1.746978 4.142372 7.832312 3.016136 4.302395 16 C 5.222189 1.350312 3.589100 3.734605 3.465317 17 C 6.248999 3.613340 3.610222 2.745145 3.649464 18 C 2.535342 6.254444 9.968445 4.388117 5.656984 19 C 6.530226 2.332548 2.343234 4.864631 4.502906 20 C 7.395791 4.108243 2.353434 4.133913 4.646943 21 C 5.938621 3.807772 6.069876 4.200021 1.340806 22 C 1.710470 6.002296 10.143637 5.124655 5.859910 23 C 7.489896 3.587928 1.339311 4.990807 4.982091 24 C 3.975840 7.635510 11.128460 5.189435 6.621501 25 C 7.054618 5.363759 6.576626 4.013908 2.087994 26 C 4.698277 8.708995 12.423409 6.536110 7.699773 27 C 4.972912 8.082587 11.082467 4.942637 6.767575 28 C 6.072779 9.988486 13.530013 7.465398 8.733045 29 C 6.289837 9.445390 12.304326 6.111991 7.919887 30 C 6.761351 10.324380 13.480763 7.287029 8.835804 31 C 8.185654 11.715917 14.741280 8.514468 10.078348 32 H 2.767286 2.329594 6.071896 3.303002 4.099080 33 H 3.257861 3.891480 7.434603 2.591071 2.072414 34 H 3.393402 2.307720 6.344783 3.353631 2.058703 35 H 4.383141 4.940538 6.928532 2.532160 5.190946 36 H 4.786577 3.887571 5.438439 3.106686 5.164706 37 H 3.830034 4.585708 7.059968 3.847463 5.932832 38 H 5.192615 4.597734 6.379508 0.976574 2.438992 39 H 6.457679 4.491133 4.495477 2.324184 3.846474 40 H 6.933586 2.569942 2.608231 5.837256 5.206337 41 H 8.351527 5.192136 2.596920 4.754412 5.441989 42 H 5.844362 3.434929 6.098430 4.874816 2.130462 43 H 2.445291 6.812628 11.103097 6.169057 6.683776 44 H 7.989016 6.364639 7.067382 4.607690 3.129233 45 H 4.428714 8.667490 12.652292 7.014434 7.897794 46 H 4.904990 7.479516 10.169821 4.048365 6.166724 47 H 6.771202 10.836415 14.517254 8.493046 9.610288 48 H 7.114018 9.934838 12.432725 6.287304 8.266110 6 7 8 9 10 6 N 0.000000 7 N 5.094417 0.000000 8 N 6.966006 2.252668 0.000000 9 N 7.608688 10.735050 12.735935 0.000000 10 C 3.231342 2.969106 4.488151 10.391911 0.000000 11 C 2.494486 4.447338 5.929932 10.046423 1.559947 12 C 3.588117 2.425746 3.605251 10.454199 1.545802 13 C 4.669700 3.409248 4.386456 11.830784 1.533405 14 C 3.018577 5.376550 7.010062 10.085256 2.550088 15 C 1.298436 4.884399 6.488739 8.867786 2.553606 16 C 5.519809 4.296166 4.660623 12.929965 2.574553 17 C 5.495606 3.688455 4.700425 12.222262 2.546898 18 C 1.376551 5.988556 7.756773 6.861719 4.436030 19 C 6.849220 5.215103 5.203407 14.224907 3.864186 20 C 6.830290 4.713402 5.236681 13.574057 3.841998 21 C 6.060205 2.196956 1.323615 12.317617 3.594977 22 C 2.313989 6.459623 7.932249 7.769595 4.804877 23 C 7.391333 5.363887 5.450644 14.494710 4.329275 24 C 2.453292 6.716099 8.617243 5.392290 5.550128 25 C 6.403886 1.322762 1.352577 11.782007 4.116845 26 C 3.743638 7.842879 9.628262 4.830634 6.819343 27 C 2.828455 6.596878 8.680327 4.831183 5.638437 28 C 4.877598 8.717839 10.571841 3.509236 7.924523 29 C 4.213560 7.611064 9.712638 3.509426 6.929873 30 C 5.070097 8.618117 10.614882 2.590970 7.977272 31 C 6.464378 9.756830 11.760852 1.162672 9.296620 32 H 3.327757 4.959112 6.082680 10.933818 2.142247 33 H 2.974406 2.731087 4.161989 9.483164 2.159855 34 H 4.068882 3.300869 3.916547 11.134251 2.193602 35 H 2.788839 5.287598 7.161923 9.302597 2.828957 36 H 4.057033 5.499219 6.959319 11.051028 2.764530 37 H 3.250113 6.381124 7.969408 10.118848 3.498878 38 H 3.789453 1.920941 4.050776 9.741309 1.932027 39 H 5.268872 3.537421 4.939269 11.521343 2.709247 40 H 7.581194 6.051788 5.758759 15.063998 4.726843 41 H 7.571874 5.288985 5.822507 13.982939 4.712050 42 H 6.411327 3.226026 2.152697 12.921737 4.004261 43 H 3.358046 7.318454 8.674355 7.741073 5.824019 44 H 7.106532 2.102385 2.149549 11.947924 4.950619 45 H 4.108501 8.204920 9.825129 5.631444 7.094255 46 H 2.446670 5.916026 8.077852 5.650339 4.881165 47 H 5.844370 9.636698 11.409384 3.492174 8.893517 48 H 4.842206 7.797332 9.962246 3.492727 7.271926 11 12 13 14 15 11 C 0.000000 12 C 2.543913 0.000000 13 C 2.524024 2.526569 0.000000 14 C 1.529560 3.901816 3.066460 0.000000 15 C 1.504685 2.906367 3.871021 2.486041 0.000000 16 C 3.154978 3.098758 1.395186 3.812915 4.486639 17 C 3.570580 3.635252 1.396261 3.628823 4.915941 18 C 3.672410 4.450586 5.905759 4.275575 2.218711 19 C 4.435396 4.400214 2.450317 4.832247 5.824680 20 C 4.744474 4.800007 2.441094 4.682049 6.168868 21 C 4.896233 2.530877 3.609602 6.111144 5.431590 22 C 3.910848 4.571912 6.187072 4.757061 2.436313 23 C 5.069623 5.082565 2.795965 5.174346 6.526147 24 C 4.938563 5.580308 7.045430 5.325929 3.582532 25 C 5.634084 3.475012 4.213554 6.560555 6.142936 26 C 6.169081 6.680121 8.326257 6.619843 4.728356 27 C 5.218958 5.881946 7.079602 5.345968 4.120833 28 C 7.360562 7.820108 9.434272 7.689837 5.975629 29 C 6.581355 7.147709 8.349524 6.619835 5.505963 30 C 7.542489 8.029614 9.449642 7.694416 6.305442 31 C 8.916654 9.355153 10.750263 8.998693 7.715592 32 H 1.094330 2.812227 2.633578 2.149545 2.107361 33 H 2.798784 1.093061 3.463458 4.149665 2.579537 34 H 2.762836 1.089944 2.829922 4.230690 3.124974 35 H 2.165339 4.185304 3.537671 1.091006 2.743968 36 H 2.170599 4.234926 2.691864 1.092992 3.440939 37 H 2.162949 4.699331 4.008065 1.093021 2.718728 38 H 3.220090 2.409752 2.726843 3.781767 3.746010 39 H 3.762322 3.869118 2.130398 3.646415 4.943758 40 H 5.144982 5.084941 3.426301 5.606749 6.464755 41 H 5.629276 5.707546 3.426362 5.391238 7.027083 42 H 5.086556 2.870282 3.919592 6.387291 5.616142 43 H 4.944778 5.449368 7.188722 5.797176 3.496146 44 H 6.481065 4.458015 5.010611 7.275272 6.979222 45 H 6.356969 6.820259 8.581373 6.944296 4.859525 46 H 4.565602 5.323711 6.250907 4.561253 3.713591 47 H 8.300274 8.702044 10.410215 8.674619 6.872162 48 H 7.044254 7.607028 8.610864 6.934497 6.136756 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.640392 6.814496 0.000000 19 C 1.384621 2.782728 7.998956 0.000000 20 C 2.758232 1.391176 8.149265 2.424707 0.000000 21 C 3.745796 4.286181 6.827077 4.502331 4.967786 22 C 6.654515 7.289123 1.372960 8.007660 8.555891 23 C 2.367535 2.385224 8.645239 1.386521 1.385661 24 C 7.917587 7.797515 1.469651 9.267429 9.165385 25 C 4.877803 4.314412 7.253085 5.543101 5.040202 26 C 9.117186 9.143642 2.509690 10.483588 10.510327 27 C 8.135041 7.596397 2.481151 9.432004 8.963461 28 C 10.316671 10.141610 3.778445 11.674667 11.520352 29 C 9.456151 8.765284 3.760599 10.736152 10.121934 30 C 10.474091 9.977366 4.270778 11.794847 11.349467 31 C 11.820775 11.196403 5.699057 13.126823 12.558418 32 H 2.736695 3.856593 4.305541 3.967705 4.823359 33 H 4.135647 4.487336 3.629602 5.466151 5.742770 34 H 2.891524 4.123618 4.788248 4.167491 5.117289 35 H 4.547563 3.839354 4.089746 5.565728 4.988274 36 H 3.346249 3.002828 5.342242 4.127839 3.842618 37 H 4.526849 4.630819 4.294300 5.488527 5.574242 38 H 4.015235 2.893329 4.929172 5.068863 4.212984 39 H 3.351954 1.084163 6.606448 3.866831 2.148092 40 H 2.152408 3.866115 8.650795 1.083442 3.410908 41 H 3.842271 2.165453 8.917745 3.400480 1.084123 42 H 3.677455 4.781708 7.100391 4.362391 5.343075 43 H 7.573087 8.328489 2.219798 8.915546 9.581992 44 H 5.763617 4.862175 7.957407 6.323925 5.492763 45 H 9.228628 9.524877 2.744145 10.599901 10.867793 46 H 7.386399 6.651912 2.668895 8.635603 8.003828 47 H 11.240370 11.164608 4.653873 12.608314 12.543176 48 H 9.806013 8.858984 4.628170 11.029655 10.180228 21 22 23 24 25 21 C 0.000000 22 C 6.865864 0.000000 23 C 5.039804 8.845097 0.000000 24 C 7.830604 2.537024 9.801011 0.000000 25 C 2.089310 7.654066 5.589918 7.958243 0.000000 26 C 8.832088 3.023053 11.093305 1.402945 9.030125 27 C 8.051094 3.775654 9.773118 1.402369 7.833171 28 C 9.883729 4.406470 12.200257 2.424407 9.869662 29 C 9.189743 4.956931 11.007866 2.425298 8.782657 30 C 10.050719 5.215169 12.166726 2.801320 9.760917 31 C 11.283110 6.619813 13.438139 4.229618 10.845110 32 H 4.931956 4.210261 4.841440 5.685555 6.023764 33 H 3.200918 3.814019 6.125345 4.664191 3.870538 34 H 2.644193 4.596795 5.107317 6.058422 4.134372 35 H 6.395332 4.866906 5.722868 4.890226 6.515876 36 H 6.130237 5.780665 4.311775 6.390252 6.560886 37 H 6.992360 4.638789 5.929100 5.348933 7.579754 38 H 3.676207 5.656257 5.115559 5.627913 3.138781 39 H 4.673564 7.271865 3.372191 7.420300 4.258295 40 H 5.013979 8.509154 2.162178 9.982898 6.292263 41 H 5.752636 9.428355 2.144664 9.837317 5.505059 42 H 1.081205 6.933280 5.138007 8.218526 3.149096 43 H 7.602438 1.080620 9.816501 2.947062 8.460409 44 H 3.135087 8.473249 6.176478 8.522374 1.081470 45 H 8.941658 2.724903 11.329074 2.165048 9.364736 46 H 7.489110 4.041736 8.877992 2.146467 7.172358 47 H 10.710869 5.065445 13.184978 3.407463 10.754863 48 H 9.551584 5.899356 11.169029 3.408647 8.926928 26 27 28 29 30 26 C 0.000000 27 C 2.413965 0.000000 28 C 1.384375 2.787957 0.000000 29 C 2.789157 1.385301 2.426826 0.000000 30 C 2.411084 2.410222 1.402407 1.401194 0.000000 31 C 3.716415 3.716545 2.451650 2.451468 1.428298 32 H 6.806932 6.137091 8.074156 7.516059 8.389018 33 H 5.702209 5.029089 6.817468 6.263391 7.064636 34 H 7.053625 6.558422 8.283513 7.864939 8.647384 35 H 6.245602 4.652950 7.181282 5.842239 7.012923 36 H 7.699993 6.336965 8.754970 7.578186 8.706220 37 H 6.538168 5.500912 7.626549 6.754437 7.725059 38 H 6.922616 5.330081 7.787282 6.406099 7.566159 39 H 8.795769 7.041012 9.685926 8.117538 9.388441 40 H 11.140746 10.254811 12.380521 11.586401 12.589866 41 H 11.208574 9.503596 12.145388 10.584286 11.865767 42 H 9.153434 8.595518 10.284758 9.789879 10.579763 43 H 2.914231 4.322636 4.250662 5.322089 5.296349 44 H 9.591865 8.250570 10.320042 9.080759 10.088901 45 H 1.084891 3.404102 2.129697 3.873963 3.387444 46 H 3.392592 1.084069 3.871953 2.146656 3.396484 47 H 2.146200 3.872652 1.084702 3.409439 2.159116 48 H 3.873988 2.147868 3.409638 1.084839 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788866 0.000000 33 H 8.385131 3.255567 0.000000 34 H 10.011758 2.600490 1.779330 0.000000 35 H 8.253115 3.058782 4.262871 4.742212 0.000000 36 H 9.983772 2.497126 4.715224 4.522092 1.776190 37 H 9.031208 2.474020 4.856309 4.871205 1.774226 38 H 8.737206 4.031684 2.595880 3.460972 3.485922 39 H 10.538846 4.316820 4.524831 4.583077 3.537248 40 H 13.948502 4.492486 6.144171 4.647902 6.435878 41 H 13.011678 5.803373 6.595849 6.117470 5.550328 42 H 11.857982 4.892785 3.583969 2.543302 6.828412 43 H 6.630310 5.142459 4.653634 5.377520 5.923352 44 H 11.077376 6.955242 4.764950 5.186591 7.110946 45 H 4.579393 6.841194 5.854541 7.033143 6.729377 46 H 4.595181 5.568752 4.597775 6.090708 3.762112 47 H 2.674723 8.952471 7.678238 9.100912 8.211600 48 H 2.674664 8.044290 6.789215 8.416124 6.041032 36 37 38 39 40 36 H 0.000000 37 H 1.772490 0.000000 38 H 3.983237 4.816970 0.000000 39 H 3.163101 4.704299 2.407072 0.000000 40 H 4.930442 6.132704 6.047516 4.950182 0.000000 41 H 4.514802 6.282375 4.762004 2.498939 4.299243 42 H 6.394182 7.165992 4.506753 5.344352 4.653902 43 H 6.815933 5.599090 6.650829 8.332495 9.349044 44 H 7.244371 8.325917 3.662302 4.639917 7.107974 45 H 8.027916 6.783800 7.416139 9.289082 11.168470 46 H 5.483347 4.848573 4.473518 6.041706 9.509829 47 H 9.750758 8.558659 8.797838 10.735530 13.276382 48 H 7.808990 7.141674 6.528443 8.106354 11.937103 41 42 43 44 45 41 H 0.000000 42 H 6.217650 0.000000 43 H 10.473582 7.597201 0.000000 44 H 5.766841 4.166394 9.281889 0.000000 45 H 11.638812 9.141269 2.245987 10.007822 0.000000 46 H 8.496016 8.093043 4.796133 7.566615 4.297034 47 H 13.190589 11.065303 4.697276 11.210677 2.451770 48 H 10.537543 10.237636 6.345066 9.111369 4.958771 46 47 48 46 H 0.000000 47 H 4.956655 0.000000 48 H 2.479384 4.305304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760483 0.0623125 0.0596321 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3366252900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3401. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3401. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2717 1892. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107109 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 0.000000491 -0.000002847 -0.000002176 2 9 0.000000318 -0.000002236 -0.000000676 3 9 -0.000000166 0.000001151 -0.000000185 4 8 -0.000000258 0.000001375 0.000000580 5 7 -0.000000084 -0.000000970 0.000002756 6 7 0.000000237 -0.000000145 -0.000001364 7 7 -0.000000218 0.000000216 0.000003471 8 7 -0.000000208 -0.000001079 0.000004915 9 7 -0.000000351 0.000002421 0.000000020 10 6 -0.000000066 0.000000112 0.000000132 11 6 0.000000128 -0.000000295 -0.000001669 12 6 0.000000127 -0.000001327 0.000001102 13 6 -0.000000049 0.000000341 -0.000000185 14 6 0.000000061 0.000001015 -0.000002650 15 6 0.000000063 -0.000001173 -0.000001141 16 6 0.000000105 -0.000000776 -0.000000445 17 6 -0.000000049 0.000001744 0.000000529 18 6 0.000000147 -0.000001050 -0.000001487 19 6 0.000000142 -0.000000569 -0.000000413 20 6 -0.000000368 0.000002054 0.000000250 21 6 0.000000074 -0.000001803 0.000003386 22 6 0.000000359 -0.000002530 -0.000001594 23 6 -0.000000065 0.000000938 -0.000000213 24 6 0.000000231 -0.000000301 -0.000000954 25 6 -0.000000264 0.000000079 0.000004812 26 6 0.000000038 -0.000001168 -0.000001253 27 6 -0.000000078 0.000001246 -0.000000728 28 6 0.000000118 -0.000000387 -0.000001001 29 6 -0.000000241 0.000001929 -0.000000397 30 6 -0.000000120 0.000001085 -0.000000403 31 6 -0.000000072 0.000001932 -0.000000314 32 1 0.000000253 -0.000001308 -0.000001946 33 1 0.000000086 -0.000001407 0.000001338 34 1 0.000000239 -0.000002380 0.000000815 35 1 -0.000000107 0.000001929 -0.000002225 36 1 -0.000000004 0.000001447 -0.000002687 37 1 0.000000139 0.000000658 -0.000003799 38 1 -0.000000237 0.000001341 0.000001702 39 1 -0.000000353 0.000002677 0.000000616 40 1 0.000000188 -0.000001472 -0.000000798 41 1 -0.000000393 0.000003209 0.000000494 42 1 0.000000137 -0.000002889 0.000003134 43 1 0.000000531 -0.000003481 -0.000001849 44 1 -0.000000456 0.000001066 0.000005610 45 1 0.000000329 -0.000002330 -0.000001412 46 1 -0.000000189 0.000001863 -0.000000584 47 1 0.000000184 -0.000001063 -0.000000988 48 1 -0.000000331 0.000003158 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005610 RMS 0.000001525 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 0.000000039 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 45 DE= -1.55D-11 DEPred=-2.52D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 1.56D-04 DXMaxT set to 5.82D-02 ITU= 0 0 0 1 -1 0 0 0 0 0 -1 0 -1 0 1 1 1 0 -1 -1 ITU= 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00193 0.00287 0.00338 0.00481 Eigenvalues --- 0.00540 0.00989 0.01225 0.01471 0.01519 Eigenvalues --- 0.01790 0.01887 0.01929 0.01959 0.02071 Eigenvalues --- 0.02095 0.02136 0.02140 0.02166 0.02178 Eigenvalues --- 0.02204 0.02205 0.02208 0.02221 0.02241 Eigenvalues --- 0.02250 0.02268 0.02276 0.02288 0.02474 Eigenvalues --- 0.02519 0.02790 0.02978 0.03909 0.04793 Eigenvalues --- 0.04867 0.04912 0.05456 0.05545 0.05569 Eigenvalues --- 0.05679 0.05878 0.06302 0.06469 0.06945 Eigenvalues --- 0.07188 0.08159 0.08939 0.09271 0.12183 Eigenvalues --- 0.13243 0.14448 0.14859 0.15497 0.15646 Eigenvalues --- 0.15947 0.15963 0.16006 0.16009 0.16012 Eigenvalues --- 0.16016 0.16036 0.16092 0.16471 0.16768 Eigenvalues --- 0.17728 0.18390 0.18781 0.21301 0.21733 Eigenvalues --- 0.21928 0.22589 0.22765 0.23405 0.23625 Eigenvalues --- 0.24084 0.24304 0.24640 0.24917 0.25017 Eigenvalues --- 0.25240 0.25365 0.25732 0.26228 0.26790 Eigenvalues --- 0.27669 0.29041 0.29563 0.29622 0.31189 Eigenvalues --- 0.32206 0.32924 0.33656 0.34310 0.34463 Eigenvalues --- 0.34480 0.34540 0.34808 0.35073 0.35266 Eigenvalues --- 0.35405 0.35419 0.35457 0.35465 0.35528 Eigenvalues --- 0.35594 0.35625 0.35901 0.36110 0.36337 Eigenvalues --- 0.37702 0.40888 0.42085 0.42438 0.42582 Eigenvalues --- 0.43008 0.44040 0.45240 0.45472 0.45826 Eigenvalues --- 0.46233 0.46745 0.47369 0.47555 0.47726 Eigenvalues --- 0.48638 0.48933 0.49091 0.49631 0.51964 Eigenvalues --- 0.52611 0.54248 0.56197 0.56570 0.61320 Eigenvalues --- 0.63443 0.66256 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.58004100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60939 0.39061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30131 -0.00000 0.00000 -0.00000 -0.00000 3.30131 R2 3.23232 -0.00000 -0.00000 -0.00000 -0.00000 3.23232 R3 2.55172 0.00000 -0.00000 -0.00000 -0.00000 2.55172 R4 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R5 2.65403 -0.00000 0.00000 -0.00000 -0.00000 2.65403 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55031 -0.00000 0.00000 0.00000 0.00000 2.55031 R8 2.73660 0.00000 -0.00000 0.00000 0.00000 2.73660 R9 2.53376 -0.00000 -0.00000 -0.00000 -0.00000 2.53376 R10 2.45369 0.00000 -0.00000 0.00000 0.00000 2.45369 R11 2.60131 -0.00000 0.00000 -0.00000 0.00000 2.60131 R12 2.49966 0.00000 -0.00000 0.00000 0.00000 2.49966 R13 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R14 2.55600 0.00000 0.00000 -0.00000 -0.00000 2.55600 R15 2.19713 -0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84344 0.00000 0.00000 0.00000 0.00000 2.84344 R21 2.06798 0.00000 -0.00000 0.00000 0.00000 2.06798 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63652 -0.00000 -0.00000 0.00000 0.00000 2.63652 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62894 0.00000 -0.00000 0.00000 0.00000 2.62894 R31 2.04877 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.509003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750767 -1.700376 2.560936 2 9 0 -3.564325 -1.137846 1.727451 3 9 0 -6.998528 -1.093278 -1.444883 4 8 0 -0.864949 0.297877 -1.249203 5 7 0 -2.136806 2.031867 0.743680 6 7 0 1.551260 -1.019577 0.226536 7 7 0 -1.834830 2.740513 -0.364452 8 7 0 -3.516760 3.729583 0.761322 9 7 0 8.660834 0.908457 -1.678403 10 6 0 -1.555157 -0.206463 -0.134867 11 6 0 -0.883904 -1.559614 0.254797 12 6 0 -1.434964 0.798717 1.033324 13 6 0 -3.030024 -0.450408 -0.476319 14 6 0 -0.801365 -2.503648 -0.945845 15 6 0 0.479930 -1.381141 0.864862 16 6 0 -3.962343 -0.899847 0.459271 17 6 0 -3.507852 -0.231127 -1.769818 18 6 0 2.651184 -0.965019 1.052419 19 6 0 -5.296905 -1.123445 0.165804 20 6 0 -4.838854 -0.441584 -2.115524 21 6 0 -3.141090 2.632021 1.398650 22 6 0 2.402299 -1.303400 2.359543 23 6 0 -5.712279 -0.884737 -1.135319 24 6 0 3.948178 -0.566561 0.487695 25 6 0 -2.692248 3.746321 -0.310762 26 6 0 5.110394 -0.514800 1.271806 27 6 0 4.035101 -0.227217 -0.870218 28 6 0 6.322725 -0.136501 0.720773 29 6 0 5.242566 0.152585 -1.433101 30 6 0 6.395810 0.200111 -0.638674 31 6 0 7.644414 0.590619 -1.211848 32 1 0 -1.524968 -2.012026 1.017633 33 1 0 -0.377925 1.030005 1.188100 34 1 0 -1.851315 0.391704 1.954720 35 1 0 -0.146653 -2.085754 -1.712010 36 1 0 -1.792391 -2.664348 -1.377904 37 1 0 -0.400890 -3.471577 -0.633709 38 1 0 -1.067271 1.251647 -1.304743 39 1 0 -2.801806 0.107405 -2.519688 40 1 0 -5.983890 -1.471263 0.927986 41 1 0 -5.197335 -0.268229 -3.123870 42 1 0 -3.553700 2.245524 2.320267 43 1 0 3.084893 -1.343208 3.196335 44 1 0 -2.713728 4.514661 -1.071531 45 1 0 5.074829 -0.772867 2.324956 46 1 0 3.137538 -0.265824 -1.476926 47 1 0 7.215204 -0.100310 1.336198 48 1 0 5.298724 0.413195 -2.484673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430705 0.000000 3 F 8.744525 4.675408 0.000000 4 O 4.595727 4.267130 6.292407 0.000000 5 N 5.056691 3.612851 6.180022 2.931880 0.000000 6 N 2.560019 5.332536 8.711942 3.122748 4.814621 7 N 5.913095 4.733801 6.521430 2.773071 1.349565 8 N 7.136865 4.962613 6.344292 4.780263 2.187882 9 N 9.345971 12.854638 15.788511 9.554976 11.122840 10 C 3.849209 2.893520 5.668585 1.404454 2.473920 11 C 2.830237 3.087273 6.363568 2.390115 3.835036 12 C 3.654651 2.960788 6.377648 2.405345 1.448149 13 C 5.008164 2.369526 4.135266 2.417608 2.906531 14 C 3.918146 4.079936 6.375187 2.818619 5.020836 15 C 1.746977 4.142372 7.832312 3.016135 4.302396 16 C 5.222187 1.350312 3.589100 3.734605 3.465317 17 C 6.248996 3.613340 3.610222 2.745145 3.649463 18 C 2.535342 6.254445 9.968445 4.388116 5.656986 19 C 6.530224 2.332548 2.343234 4.864631 4.502905 20 C 7.395789 4.108243 2.353435 4.133913 4.646942 21 C 5.938613 3.807773 6.069873 4.200021 1.340806 22 C 1.710470 6.002295 10.143636 5.124651 5.859906 23 C 7.489895 3.587928 1.339311 4.990807 4.982090 24 C 3.975840 7.635513 11.128462 5.189438 6.621509 25 C 7.054609 5.363760 6.576625 4.013908 2.087994 26 C 4.698276 8.708992 12.423406 6.536104 7.699762 27 C 4.972913 8.082598 11.082475 4.942655 6.767611 28 C 6.072777 9.988485 13.530013 7.465396 8.733041 29 C 6.289837 9.445403 12.304336 6.112011 7.919925 30 C 6.761351 10.324387 13.480768 7.287038 8.835823 31 C 8.185653 11.715924 14.741287 8.514479 10.078370 32 H 2.767287 2.329594 6.071897 3.303002 4.099080 33 H 3.257852 3.891481 7.434602 2.591071 2.072414 34 H 3.393394 2.307721 6.344782 3.353631 2.058703 35 H 4.383143 4.940537 6.928532 2.532161 5.190946 36 H 4.786580 3.887569 5.438438 3.106685 5.164705 37 H 3.830042 4.585706 7.059967 3.847463 5.932832 38 H 5.192607 4.597734 6.379508 0.976574 2.438992 39 H 6.457676 4.491133 4.495477 2.324183 3.846472 40 H 6.933586 2.569943 2.608231 5.837256 5.206336 41 H 8.351525 5.192136 2.596920 4.754411 5.441987 42 H 5.844354 3.434929 6.098426 4.874816 2.130462 43 H 2.445291 6.812628 11.103096 6.169053 6.683770 44 H 7.989006 6.364641 7.067382 4.607691 3.129233 45 H 4.428710 8.667480 12.652284 7.014419 7.897762 46 H 4.904992 7.479534 10.169834 4.048397 6.166780 47 H 6.771199 10.836411 14.517250 8.493040 9.610273 48 H 7.114019 9.934856 12.432740 6.287333 8.266164 6 7 8 9 10 6 N 0.000000 7 N 5.094423 0.000000 8 N 6.966013 2.252669 0.000000 9 N 7.608690 10.735077 12.735965 0.000000 10 C 3.231345 2.969107 4.488151 10.391922 0.000000 11 C 2.494486 4.447338 5.929933 10.046426 1.559947 12 C 3.588123 2.425746 3.605251 10.454217 1.545802 13 C 4.669702 3.409248 4.386455 11.830794 1.533404 14 C 3.018574 5.376550 7.010062 10.085253 2.550088 15 C 1.298436 4.884399 6.488740 8.867787 2.553606 16 C 5.519811 4.296167 4.660622 12.929973 2.574553 17 C 5.495606 3.688455 4.700423 12.222272 2.546898 18 C 1.376551 5.988557 7.756775 6.861720 4.436030 19 C 6.849221 5.215103 5.203406 14.224915 3.864186 20 C 6.830291 4.713401 5.236679 13.574066 3.841998 21 C 6.060212 2.196956 1.323615 12.317644 3.594976 22 C 2.313989 6.459617 7.932244 7.769594 4.804874 23 C 7.391334 5.363887 5.450642 14.494719 4.329275 24 C 2.453293 6.716106 8.617252 5.392290 5.550131 25 C 6.403892 1.322762 1.352577 11.782037 4.116846 26 C 3.743638 7.842866 9.628248 4.830634 6.819338 27 C 2.828457 6.596917 8.680368 4.831183 5.638453 28 C 4.877599 8.717834 10.571836 3.509236 7.924521 29 C 4.213562 7.611105 9.712683 3.509426 6.929890 30 C 5.070098 8.618137 10.614905 2.590970 7.977281 31 C 6.464380 9.756853 11.760880 1.162672 9.296630 32 H 3.327757 4.959113 6.082680 10.933819 2.142248 33 H 2.974414 2.731086 4.161989 9.483184 2.159855 34 H 4.068888 3.300869 3.916547 11.134267 2.193601 35 H 2.788835 5.287599 7.161923 9.302594 2.828957 36 H 4.057031 5.499219 6.959317 11.051025 2.764529 37 H 3.250110 6.381124 7.969408 10.118840 3.498878 38 H 3.789456 1.920941 4.050776 9.741326 1.932027 39 H 5.268872 3.537420 4.939267 11.521353 2.709246 40 H 7.581195 6.051788 5.758759 15.064006 4.726843 41 H 7.571874 5.288984 5.822504 13.982948 4.712050 42 H 6.411334 3.226026 2.152697 12.921763 4.004261 43 H 3.358046 7.318447 8.674348 7.741071 5.824016 44 H 7.106538 2.102385 2.149549 11.947956 4.950620 45 H 4.108500 8.204886 9.825091 5.631445 7.094242 46 H 2.446673 5.916089 8.077915 5.650339 4.881192 47 H 5.844371 9.636680 11.409365 3.492174 8.893511 48 H 4.842208 7.797393 9.962313 3.492727 7.271950 11 12 13 14 15 11 C 0.000000 12 C 2.543913 0.000000 13 C 2.524024 2.526569 0.000000 14 C 1.529560 3.901816 3.066459 0.000000 15 C 1.504685 2.906368 3.871021 2.486041 0.000000 16 C 3.154978 3.098758 1.395186 3.812913 4.486639 17 C 3.570580 3.635251 1.396261 3.628823 4.915941 18 C 3.672410 4.450588 5.905759 4.275574 2.218711 19 C 4.435396 4.400214 2.450317 4.832246 5.824681 20 C 4.744475 4.800006 2.441093 4.682048 6.168868 21 C 4.896233 2.530877 3.609600 6.111144 5.431591 22 C 3.910848 4.571908 6.187071 4.757063 2.436313 23 C 5.069624 5.082564 2.795964 5.174346 6.526147 24 C 4.938564 5.580315 7.045432 5.325928 3.582533 25 C 5.634085 3.475011 4.213554 6.560556 6.142937 26 C 6.169081 6.680113 8.326253 6.619848 4.728356 27 C 5.218961 5.881974 7.079615 5.345957 4.120835 28 C 7.360563 7.820106 9.434271 7.689841 5.975629 29 C 6.581358 7.147737 8.349537 6.619826 5.505965 30 C 7.542491 8.029628 9.449649 7.694414 6.305443 31 C 8.916656 9.355169 10.750272 8.998690 7.715594 32 H 1.094330 2.812227 2.633579 2.149545 2.107361 33 H 2.798784 1.093061 3.463458 4.149666 2.579538 34 H 2.762836 1.089944 2.829922 4.230690 3.124975 35 H 2.165339 4.185305 3.537671 1.091006 2.743968 36 H 2.170599 4.234925 2.691862 1.092992 3.440939 37 H 2.162949 4.699331 4.008065 1.093021 2.718728 38 H 3.220090 2.409751 2.726843 3.781767 3.746010 39 H 3.762322 3.869116 2.130398 3.646415 4.943757 40 H 5.144982 5.084941 3.426301 5.606748 6.464756 41 H 5.629276 5.707545 3.426361 5.391238 7.027083 42 H 5.086556 2.870282 3.919590 6.387290 5.616144 43 H 4.944778 5.449364 7.188720 5.797178 3.496146 44 H 6.481066 4.458015 5.010612 7.275273 6.979222 45 H 6.356967 6.820234 8.581361 6.944307 4.859524 46 H 4.565606 5.323756 6.250928 4.561235 3.713595 47 H 8.300274 8.702033 10.410210 8.674626 6.872161 48 H 7.044258 7.607068 8.610885 6.934483 6.136759 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.640392 6.814495 0.000000 19 C 1.384621 2.782728 7.998956 0.000000 20 C 2.758232 1.391176 8.149265 2.424707 0.000000 21 C 3.745795 4.286179 6.827080 4.502329 4.967783 22 C 6.654514 7.289121 1.372960 8.007660 8.555890 23 C 2.367535 2.385224 8.645239 1.386521 1.385661 24 C 7.917590 7.797517 1.469651 9.267432 9.165386 25 C 4.877804 4.314412 7.253086 5.543101 5.040201 26 C 9.117183 9.143637 2.509689 10.483585 10.510323 27 C 8.135052 7.596409 2.481151 9.432014 8.963471 28 C 10.316671 10.141609 3.778444 11.674666 11.520351 29 C 9.456164 8.765297 3.760600 10.736163 10.121945 30 C 10.474098 9.977373 4.270778 11.794853 11.349473 31 C 11.820783 11.196411 5.699057 13.126830 12.558425 32 H 2.736696 3.856594 4.305541 3.967706 4.823360 33 H 4.135646 4.487335 3.629604 5.466150 5.742769 34 H 2.891523 4.123617 4.788251 4.167491 5.117288 35 H 4.547563 3.839354 4.089745 5.565727 4.988273 36 H 3.346247 3.002827 5.342242 4.127837 3.842617 37 H 4.526848 4.630818 4.294300 5.488525 5.574241 38 H 4.015235 2.893328 4.929172 5.068863 4.212984 39 H 3.351954 1.084163 6.606447 3.866830 2.148093 40 H 2.152408 3.866115 8.650796 1.083442 3.410908 41 H 3.842271 2.165453 8.917744 3.400480 1.084123 42 H 3.677453 4.781705 7.100395 4.362388 5.343072 43 H 7.573085 8.328487 2.219798 8.915545 9.581991 44 H 5.763618 4.862175 7.957408 6.323926 5.492763 45 H 9.228617 9.524866 2.744144 10.599892 10.867784 46 H 7.386417 6.651932 2.668896 8.635618 8.003845 47 H 11.240365 11.164604 4.653872 12.608310 12.543172 48 H 9.806031 8.859004 4.628171 11.029671 10.180246 21 22 23 24 25 21 C 0.000000 22 C 6.865859 0.000000 23 C 5.039802 8.845096 0.000000 24 C 7.830613 2.537023 9.801012 0.000000 25 C 2.089310 7.654060 5.589918 7.958251 0.000000 26 C 8.832076 3.023051 11.093302 1.402945 9.030111 27 C 8.051132 3.775655 9.773128 1.402369 7.833213 28 C 9.883725 4.406468 12.200256 2.424407 9.869656 29 C 9.189784 4.956930 11.007877 2.425298 8.782703 30 C 10.050739 5.215168 12.166732 2.801320 9.760939 31 C 11.283134 6.619812 13.438146 4.229618 10.845137 32 H 4.931957 4.210261 4.841442 5.685555 6.023764 33 H 3.200918 3.814014 6.125345 4.664199 3.870537 34 H 2.644193 4.596792 5.107317 6.058429 4.134372 35 H 6.395332 4.866907 5.722867 4.890224 6.515877 36 H 6.130235 5.780667 4.311773 6.390251 6.560886 37 H 6.992360 4.638794 5.929099 5.348930 7.579754 38 H 3.676207 5.656251 5.115559 5.627917 3.138781 39 H 4.673562 7.271862 3.372191 7.420301 4.258294 40 H 5.013977 8.509154 2.162178 9.982901 6.292264 41 H 5.752633 9.428353 2.144664 9.837318 5.505057 42 H 1.081205 6.933277 5.138004 8.218535 3.149096 43 H 7.602433 1.080620 9.816500 2.947061 8.460402 44 H 3.135087 8.473243 6.176478 8.522382 1.081470 45 H 8.941624 2.724900 11.329065 2.165048 9.364698 46 H 7.489167 4.041737 8.878007 2.146467 7.172424 47 H 10.710853 5.065443 13.184974 3.407463 10.754844 48 H 9.551642 5.899357 11.169045 3.408647 8.926996 26 27 28 29 30 26 C 0.000000 27 C 2.413965 0.000000 28 C 1.384375 2.787957 0.000000 29 C 2.789157 1.385301 2.426826 0.000000 30 C 2.411084 2.410222 1.402406 1.401194 0.000000 31 C 3.716416 3.716545 2.451650 2.451468 1.428298 32 H 6.806932 6.137092 8.074157 7.516060 8.389019 33 H 5.702198 5.029122 6.817465 6.263424 7.064652 34 H 7.053617 6.558447 8.283511 7.864964 8.647397 35 H 6.245607 4.652939 7.181286 5.842229 7.012921 36 H 7.699997 6.336956 8.754973 7.578178 8.706217 37 H 6.538177 5.500893 7.626555 6.754419 7.725053 38 H 6.922607 5.330108 7.787279 6.406127 7.566172 39 H 8.795765 7.041024 9.685925 8.117551 9.388448 40 H 11.140743 10.254821 12.380520 11.586411 12.589872 41 H 11.208570 9.503605 12.145387 10.584297 11.865773 42 H 9.153424 8.595553 10.284755 9.789917 10.579782 43 H 2.914227 4.322636 4.250659 5.322088 5.296347 44 H 9.591850 8.250613 10.320035 9.080807 10.088924 45 H 1.084891 3.404101 2.129697 3.873963 3.387444 46 H 3.392592 1.084069 3.871953 2.146656 3.396483 47 H 2.146200 3.872652 1.084702 3.409439 2.159115 48 H 3.873988 2.147868 3.409637 1.084839 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788867 0.000000 33 H 8.385149 3.255567 0.000000 34 H 10.011772 2.600490 1.779330 0.000000 35 H 8.253112 3.058782 4.262872 4.742213 0.000000 36 H 9.983770 2.497126 4.715224 4.522091 1.776190 37 H 9.031201 2.474020 4.856311 4.871205 1.774226 38 H 8.737222 4.031685 2.595879 3.460972 3.485922 39 H 10.538854 4.316821 4.524830 4.583076 3.537248 40 H 13.948509 4.492487 6.144171 4.647902 6.435877 41 H 13.011686 5.803374 6.595848 6.117470 5.550328 42 H 11.858005 4.892784 3.583970 2.543303 6.828412 43 H 6.630308 5.142459 4.653628 5.377516 5.923354 44 H 11.077404 6.955242 4.764949 5.186591 7.110947 45 H 4.579393 6.841194 5.854512 7.033120 6.729387 46 H 4.595181 5.568753 4.597827 6.090747 3.762090 47 H 2.674723 8.952472 7.678225 9.100902 8.211608 48 H 2.674664 8.044291 6.789260 8.416159 6.041017 36 37 38 39 40 36 H 0.000000 37 H 1.772490 0.000000 38 H 3.983237 4.816970 0.000000 39 H 3.163101 4.704299 2.407071 0.000000 40 H 4.930441 6.132702 6.047516 4.950182 0.000000 41 H 4.514801 6.282375 4.762004 2.498939 4.299243 42 H 6.394180 7.165992 4.506753 5.344349 4.653899 43 H 6.815935 5.599095 6.650823 8.332492 9.349044 44 H 7.244370 8.325918 3.662303 4.639916 7.107975 45 H 8.027925 6.783821 7.416116 9.289071 11.168462 46 H 5.483331 4.848540 4.473565 6.041727 9.509844 47 H 9.750764 8.558671 8.797827 10.735525 13.276378 48 H 7.808977 7.141647 6.528486 8.106375 11.937118 41 42 43 44 45 41 H 0.000000 42 H 6.217646 0.000000 43 H 10.473580 7.597198 0.000000 44 H 5.766840 4.166393 9.281881 0.000000 45 H 11.638803 9.141237 2.245982 10.007782 0.000000 46 H 8.496031 8.093097 4.796134 7.566683 4.297034 47 H 13.190585 11.065289 4.697272 11.210656 2.451771 48 H 10.537560 10.237690 6.345065 9.111442 4.958771 46 47 48 46 H 0.000000 47 H 4.956655 0.000000 48 H 2.479384 4.305304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760487 0.0623123 0.0596321 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3363688045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3362 2944. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107109 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000002857 -0.000002013 2 9 0.000000300 -0.000002217 -0.000000727 3 9 -0.000000092 0.000001174 -0.000000188 4 8 -0.000000209 0.000001391 0.000000570 5 7 -0.000000007 -0.000001055 0.000002654 6 7 0.000000190 -0.000000102 -0.000001374 7 7 -0.000000304 0.000000278 0.000003551 8 7 -0.000000167 -0.000001031 0.000004798 9 7 -0.000000208 0.000002496 -0.000000046 10 6 0.000000012 0.000000122 0.000000077 11 6 0.000000167 -0.000000381 -0.000001586 12 6 0.000000070 -0.000001273 0.000001218 13 6 -0.000000007 0.000000311 0.000000044 14 6 0.000000035 0.000001004 -0.000002640 15 6 0.000000110 -0.000001041 -0.000001323 16 6 0.000000025 -0.000000850 -0.000000349 17 6 -0.000000253 0.000001768 0.000000256 18 6 0.000000157 -0.000001101 -0.000001341 19 6 0.000000147 -0.000000547 -0.000000451 20 6 -0.000000318 0.000002059 0.000000262 21 6 0.000000070 -0.000001902 0.000003575 22 6 0.000000334 -0.000002565 -0.000001666 23 6 -0.000000098 0.000000913 -0.000000180 24 6 0.000000110 -0.000000328 -0.000001019 25 6 -0.000000233 0.000000158 0.000004670 26 6 0.000000227 -0.000001148 -0.000001148 27 6 -0.000000059 0.000001276 -0.000000770 28 6 0.000000174 -0.000000386 -0.000001089 29 6 -0.000000106 0.000001988 -0.000000368 30 6 0.000000006 0.000001149 -0.000000489 31 6 -0.000000536 0.000001747 -0.000000098 32 1 0.000000250 -0.000001276 -0.000001986 33 1 0.000000084 -0.000001405 0.000001332 34 1 0.000000243 -0.000002375 0.000000802 35 1 -0.000000089 0.000001927 -0.000002257 36 1 -0.000000022 0.000001427 -0.000002706 37 1 0.000000137 0.000000677 -0.000003796 38 1 -0.000000232 0.000001359 0.000001680 39 1 -0.000000346 0.000002671 0.000000594 40 1 0.000000206 -0.000001464 -0.000000785 41 1 -0.000000385 0.000003205 0.000000499 42 1 0.000000139 -0.000002921 0.000003171 43 1 0.000000498 -0.000003477 -0.000001843 44 1 -0.000000452 0.000001019 0.000005632 45 1 0.000000375 -0.000002367 -0.000001460 46 1 -0.000000229 0.000001880 -0.000000611 47 1 0.000000141 -0.000001108 -0.000000977 48 1 -0.000000382 0.000003180 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000044 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 46 DE= -1.91D-11 DEPred=-7.51D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 6.12D-05 DXMaxT set to 5.82D-02 ITU= 0 0 0 0 1 -1 0 0 0 0 0 -1 0 -1 0 1 1 1 0 -1 ITU= -1 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00190 0.00292 0.00338 0.00478 Eigenvalues --- 0.00540 0.00991 0.01224 0.01482 0.01512 Eigenvalues --- 0.01789 0.01890 0.01923 0.01967 0.02071 Eigenvalues --- 0.02093 0.02137 0.02146 0.02167 0.02178 Eigenvalues --- 0.02205 0.02206 0.02209 0.02222 0.02241 Eigenvalues --- 0.02252 0.02268 0.02276 0.02288 0.02474 Eigenvalues --- 0.02520 0.02808 0.02992 0.03926 0.04805 Eigenvalues --- 0.04865 0.04906 0.05487 0.05558 0.05587 Eigenvalues --- 0.05682 0.05880 0.06354 0.06487 0.06986 Eigenvalues --- 0.07199 0.08167 0.08930 0.09320 0.12232 Eigenvalues --- 0.13455 0.14437 0.14977 0.15598 0.15676 Eigenvalues --- 0.15945 0.15975 0.16006 0.16010 0.16010 Eigenvalues --- 0.16022 0.16035 0.16092 0.16474 0.16806 Eigenvalues --- 0.17769 0.18581 0.18854 0.21474 0.21714 Eigenvalues --- 0.21962 0.22586 0.22853 0.23423 0.23755 Eigenvalues --- 0.24230 0.24328 0.24661 0.24928 0.25033 Eigenvalues --- 0.25256 0.25646 0.25759 0.26243 0.26911 Eigenvalues --- 0.27707 0.28985 0.29561 0.29967 0.31360 Eigenvalues --- 0.32414 0.32928 0.33670 0.34359 0.34463 Eigenvalues --- 0.34481 0.34542 0.34808 0.35069 0.35207 Eigenvalues --- 0.35404 0.35423 0.35465 0.35472 0.35533 Eigenvalues --- 0.35599 0.35646 0.35906 0.36174 0.36347 Eigenvalues --- 0.37616 0.40855 0.42096 0.42495 0.42682 Eigenvalues --- 0.43003 0.44088 0.45319 0.45719 0.45781 Eigenvalues --- 0.46251 0.46816 0.47462 0.47622 0.47733 Eigenvalues --- 0.48800 0.48919 0.49171 0.50087 0.51982 Eigenvalues --- 0.52807 0.54438 0.56345 0.56650 0.61487 Eigenvalues --- 0.63641 0.66110 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.69326014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28710 0.71290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30131 -0.00000 0.00000 -0.00000 -0.00000 3.30131 R2 3.23232 -0.00000 0.00000 -0.00000 -0.00000 3.23232 R3 2.55172 -0.00000 0.00000 -0.00000 0.00000 2.55172 R4 2.53093 -0.00000 -0.00000 0.00000 -0.00000 2.53093 R5 2.65403 -0.00000 0.00000 -0.00000 0.00000 2.65403 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55031 -0.00000 -0.00000 -0.00000 -0.00000 2.55031 R8 2.73660 -0.00000 -0.00000 0.00000 -0.00000 2.73660 R9 2.53376 -0.00000 0.00000 -0.00000 0.00000 2.53376 R10 2.45369 0.00000 -0.00000 0.00000 0.00000 2.45369 R11 2.60131 -0.00000 -0.00000 -0.00000 -0.00000 2.60131 R12 2.49966 -0.00000 -0.00000 0.00000 -0.00000 2.49966 R13 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R14 2.55600 0.00000 0.00000 -0.00000 0.00000 2.55600 R15 2.19713 0.00000 0.00000 -0.00000 0.00000 2.19713 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84344 0.00000 -0.00000 0.00000 0.00000 2.84344 R21 2.06798 0.00000 -0.00000 0.00000 0.00000 2.06798 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63652 0.00000 -0.00000 0.00000 0.00000 2.63652 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62894 0.00000 -0.00000 0.00000 0.00000 2.62894 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59452 0.00000 -0.00000 0.00000 0.00000 2.59452 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62014 0.00000 -0.00000 0.00000 0.00000 2.62014 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65118 0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R42 2.04368 -0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R46 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R47 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64787 -0.00000 0.00000 -0.00000 -0.00000 2.64787 R50 2.05005 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1.92681 A55 2.14388 0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21248 0.00000 0.00000 -0.00000 0.00000 2.21248 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10619 -0.00000 -0.00000 0.00000 0.00000 2.10619 A59 2.25467 0.00000 -0.00000 -0.00000 -0.00000 2.25467 A60 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A61 2.08478 0.00000 -0.00000 0.00000 0.00000 2.08478 A62 2.12945 0.00000 -0.00000 0.00000 -0.00000 2.12945 A63 2.12507 0.00000 0.00000 -0.00000 0.00000 2.12507 A64 2.08562 -0.00000 -0.00000 0.00000 -0.00000 2.08562 A65 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12298 0.00000 -0.00000 0.00000 0.00000 2.12298 A68 2.15827 0.00000 0.00000 -0.00000 0.00000 2.15827 A69 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10205 0.00000 0.00000 -0.00000 0.00000 2.10205 A71 2.07157 -0.00000 -0.00000 0.00000 0.00000 2.07157 A72 2.11042 -0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07371 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0.00000 -0.73077 D7 1.39046 0.00000 -0.00000 0.00000 0.00000 1.39046 D8 3.10545 -0.00000 -0.00000 0.00000 0.00000 3.10545 D9 0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00007 D10 -0.98459 0.00000 0.00000 -0.00000 -0.00000 -0.98459 D11 1.10179 -0.00000 0.00000 -0.00000 -0.00000 1.10179 D12 -3.12207 0.00000 0.00000 -0.00000 -0.00000 -3.12207 D13 2.11225 0.00000 0.00000 -0.00000 0.00000 2.11225 D14 -2.08456 -0.00000 0.00000 -0.00000 0.00000 -2.08456 D15 -0.02523 0.00000 0.00000 -0.00000 0.00000 -0.02523 D16 -0.00524 -0.00000 0.00000 -0.00000 0.00000 -0.00524 D17 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D18 -3.10580 0.00000 0.00000 -0.00000 -0.00000 -3.10580 D19 0.04318 -0.00000 0.00000 -0.00000 -0.00000 0.04318 D20 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00811 D21 -3.12412 0.00000 0.00000 -0.00000 0.00000 -3.12412 D22 0.00511 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D23 -3.13771 -0.00000 0.00000 -0.00000 0.00000 -3.13771 D24 0.00517 0.00000 0.00000 -0.00000 0.00000 0.00517 D25 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D26 0.00778 0.00000 -0.00000 0.00000 -0.00000 0.00778 D27 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92439 0.00000 0.00000 0.00000 0.00000 -0.92439 D31 1.24421 -0.00000 0.00000 -0.00000 0.00000 1.24421 D32 -2.99077 0.00000 0.00000 0.00000 0.00000 -2.99077 D33 -2.99491 0.00000 0.00000 0.00000 0.00000 -2.99491 D34 -0.82631 0.00000 0.00000 -0.00000 0.00000 -0.82631 D35 1.22190 0.00000 0.00000 0.00000 0.00000 1.22190 D36 1.17222 0.00000 0.00000 -0.00000 0.00000 1.17222 D37 -2.94236 -0.00000 0.00000 -0.00000 0.00000 -2.94236 D38 -0.89415 0.00000 0.00000 -0.00000 0.00000 -0.89415 D39 1.16657 -0.00000 -0.00000 -0.00000 -0.00000 1.16657 D40 -0.91794 0.00000 -0.00000 -0.00000 -0.00000 -0.91794 D41 -3.01897 0.00000 -0.00000 -0.00000 -0.00000 -3.01897 D42 -3.06540 -0.00000 -0.00000 -0.00000 -0.00000 -3.06540 D43 1.13327 0.00000 0.00000 -0.00000 -0.00000 1.13327 D44 -0.96776 -0.00000 -0.00000 -0.00000 -0.00000 -0.96776 D45 -0.95894 -0.00000 -0.00000 -0.00000 -0.00000 -0.95894 D46 -3.04344 -0.00000 -0.00000 -0.00000 -0.00000 -3.04344 D47 1.13871 -0.00000 -0.00000 -0.00000 -0.00000 1.13871 D48 -3.09584 0.00000 0.00000 -0.00000 0.00000 -3.09584 D49 0.04967 0.00000 0.00000 -0.00000 0.00000 0.04967 D50 1.12670 0.00000 0.00000 0.00000 0.00000 1.12670 D51 -2.01096 0.00000 0.00000 0.00000 0.00000 -2.01096 D52 -0.98632 -0.00000 0.00000 -0.00000 0.00000 -0.98632 D53 2.15920 -0.00000 0.00000 0.00000 0.00000 2.15920 D54 1.12693 0.00000 -0.00000 0.00000 0.00000 1.12693 D55 -0.97568 0.00000 -0.00000 0.00000 0.00000 -0.97568 D56 -3.06436 0.00000 -0.00000 0.00000 0.00000 -3.06436 D57 -1.06927 -0.00000 -0.00000 0.00000 0.00000 -1.06927 D58 3.11131 -0.00000 -0.00000 0.00000 0.00000 3.11131 D59 1.02262 -0.00000 -0.00000 0.00000 0.00000 1.02262 D60 -3.11722 0.00000 -0.00000 0.00000 0.00000 -3.11722 D61 1.06336 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-0.00000 0.00000 0.00209 D80 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00774 -0.00000 -0.00000 0.00000 0.00000 -0.00774 D85 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D86 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D87 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D88 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D89 -3.12145 0.00000 0.00002 0.00000 0.00002 -3.12143 D90 0.02036 0.00000 0.00002 0.00000 0.00002 0.02038 D91 0.01877 0.00000 0.00002 0.00000 0.00002 0.01879 D92 -3.12261 0.00000 0.00002 0.00000 0.00002 -3.12259 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 D103 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00009 D104 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D105 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D106 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 D107 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D108 -3.14049 0.00000 -0.00000 0.00000 -0.00000 -3.14049 D109 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13998 D112 -0.00090 -0.00000 -0.00000 0.00000 -0.00000 -0.00090 D113 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D114 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D115 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D116 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D117 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D120 -0.00036 -0.00000 -0.00000 0.00000 -0.00000 -0.00036 D121 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D122 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D123 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D124 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.314726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750767 -1.700381 2.560938 2 9 0 -3.564325 -1.137839 1.727454 3 9 0 -6.998528 -1.093278 -1.444880 4 8 0 -0.864948 0.297870 -1.249205 5 7 0 -2.136801 2.031868 0.743672 6 7 0 1.551258 -1.019578 0.226540 7 7 0 -1.834824 2.740510 -0.364462 8 7 0 -3.516751 3.729587 0.761310 9 7 0 8.660826 0.908474 -1.678402 10 6 0 -1.555156 -0.206466 -0.134868 11 6 0 -0.883906 -1.559616 0.254801 12 6 0 -1.434961 0.798717 1.033320 13 6 0 -3.030023 -0.450409 -0.476319 14 6 0 -0.801367 -2.503654 -0.945838 15 6 0 0.479929 -1.381143 0.864866 16 6 0 -3.962343 -0.899844 0.459273 17 6 0 -3.507851 -0.231133 -1.769819 18 6 0 2.651183 -0.965022 1.052422 19 6 0 -5.296905 -1.123441 0.165807 20 6 0 -4.838854 -0.441589 -2.115523 21 6 0 -3.141084 2.632026 1.398641 22 6 0 2.402299 -1.303406 2.359545 23 6 0 -5.712279 -0.884738 -1.135317 24 6 0 3.948176 -0.566562 0.487698 25 6 0 -2.692240 3.746320 -0.310775 26 6 0 5.110398 -0.514824 1.271802 27 6 0 4.035092 -0.227190 -0.870209 28 6 0 6.322727 -0.136520 0.720768 29 6 0 5.242556 0.152616 -1.433093 30 6 0 6.395805 0.200120 -0.638672 31 6 0 7.644407 0.590632 -1.211846 32 1 0 -1.524970 -2.012025 1.017638 33 1 0 -0.377921 1.030004 1.188095 34 1 0 -1.851313 0.391708 1.954717 35 1 0 -0.146654 -2.085763 -1.712005 36 1 0 -1.792393 -2.664354 -1.377898 37 1 0 -0.400893 -3.471583 -0.633699 38 1 0 -1.067268 1.251640 -1.304748 39 1 0 -2.801805 0.107395 -2.519689 40 1 0 -5.983891 -1.471256 0.927990 41 1 0 -5.197335 -0.268238 -3.123870 42 1 0 -3.553694 2.245533 2.320260 43 1 0 3.084894 -1.343213 3.196337 44 1 0 -2.713718 4.514658 -1.071546 45 1 0 5.074839 -0.772915 2.324946 46 1 0 3.137524 -0.265780 -1.476912 47 1 0 7.215211 -0.100348 1.336188 48 1 0 5.298708 0.413248 -2.484660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430708 0.000000 3 F 8.744525 4.675408 0.000000 4 O 4.595730 4.267130 6.292407 0.000000 5 N 5.056697 3.612851 6.180024 2.931880 0.000000 6 N 2.560019 5.332534 8.711941 3.122746 4.814616 7 N 5.913101 4.733802 6.521432 2.773071 1.349565 8 N 7.136871 4.962613 6.344294 4.780263 2.187882 9 N 9.345971 12.854633 15.788506 9.554968 11.122823 10 C 3.849212 2.893520 5.668586 1.404454 2.473920 11 C 2.830237 3.087273 6.363568 2.390115 3.835036 12 C 3.654657 2.960788 6.377649 2.405345 1.448149 13 C 5.008167 2.369526 4.135266 2.417608 2.906531 14 C 3.918144 4.079937 6.375187 2.818619 5.020836 15 C 1.746977 4.142372 7.832312 3.016136 4.302395 16 C 5.222189 1.350312 3.589100 3.734605 3.465317 17 C 6.248998 3.613340 3.610222 2.745145 3.649464 18 C 2.535342 6.254445 9.968445 4.388116 5.656984 19 C 6.530226 2.332548 2.343234 4.864631 4.502906 20 C 7.395790 4.108243 2.353435 4.133913 4.646943 21 C 5.938619 3.807773 6.069875 4.200021 1.340806 22 C 1.710470 6.002296 10.143636 5.124653 5.859908 23 C 7.489896 3.587928 1.339311 4.990807 4.982092 24 C 3.975840 7.635511 11.128460 5.189435 6.621503 25 C 7.054615 5.363760 6.576627 4.013908 2.087994 26 C 4.698276 8.708994 12.423407 6.536107 7.699769 27 C 4.972912 8.082591 11.082469 4.942642 6.767585 28 C 6.072778 9.988486 13.530013 7.465397 8.733043 29 C 6.289837 9.445395 12.304329 6.111997 7.919898 30 C 6.761351 10.324383 13.480764 7.287032 8.835810 31 C 8.185653 11.715920 14.741282 8.514471 10.078355 32 H 2.767287 2.329594 6.071896 3.303002 4.099081 33 H 3.257858 3.891480 7.434603 2.591071 2.072414 34 H 3.393399 2.307720 6.344783 3.353631 2.058703 35 H 4.383141 4.940538 6.928532 2.532161 5.190946 36 H 4.786578 3.887571 5.438438 3.106685 5.164705 37 H 3.830037 4.585707 7.059967 3.847463 5.932832 38 H 5.192611 4.597734 6.379509 0.976574 2.438992 39 H 6.457678 4.491133 4.495477 2.324183 3.846473 40 H 6.933587 2.569943 2.608231 5.837256 5.206337 41 H 8.351526 5.192136 2.596920 4.754411 5.441989 42 H 5.844360 3.434929 6.098428 4.874816 2.130462 43 H 2.445291 6.812629 11.103097 6.169055 6.683774 44 H 7.989012 6.364641 7.067385 4.607690 3.129233 45 H 4.428712 8.667487 12.652289 7.014428 7.897783 46 H 4.904990 7.479521 10.169825 4.048374 6.166740 47 H 6.771200 10.836414 14.517252 8.493044 9.610283 48 H 7.114018 9.934844 12.432730 6.287313 8.266126 6 7 8 9 10 6 N 0.000000 7 N 5.094418 0.000000 8 N 6.966008 2.252669 0.000000 9 N 7.608689 10.735058 12.735944 0.000000 10 C 3.231343 2.969106 4.488151 10.391914 0.000000 11 C 2.494486 4.447338 5.929933 10.046424 1.559947 12 C 3.588119 2.425746 3.605251 10.454205 1.545802 13 C 4.669700 3.409249 4.386456 11.830787 1.533404 14 C 3.018575 5.376550 7.010062 10.085255 2.550088 15 C 1.298436 4.884399 6.488739 8.867787 2.553606 16 C 5.519809 4.296167 4.660623 12.929968 2.574553 17 C 5.495605 3.688456 4.700425 12.222265 2.546898 18 C 1.376551 5.988555 7.756773 6.861720 4.436030 19 C 6.849220 5.215104 5.203408 14.224909 3.864186 20 C 6.830290 4.713403 5.236682 13.574060 3.841998 21 C 6.060207 2.196956 1.323615 12.317626 3.594976 22 C 2.313989 6.459619 7.932246 7.769594 4.804876 23 C 7.391333 5.363888 5.450645 14.494713 4.329275 24 C 2.453293 6.716099 8.617245 5.392290 5.550129 25 C 6.403887 1.322762 1.352577 11.782015 4.116846 26 C 3.743638 7.842873 9.628257 4.830634 6.819341 27 C 2.828456 6.596888 8.680338 4.831183 5.638442 28 C 4.877599 8.717836 10.571838 3.509236 7.924522 29 C 4.213561 7.611075 9.712651 3.509426 6.929878 30 C 5.070097 8.618122 10.614889 2.590970 7.977275 31 C 6.464379 9.756836 11.760860 1.162672 9.296623 32 H 3.327757 4.959112 6.082680 10.933819 2.142248 33 H 2.974409 2.731086 4.161989 9.483171 2.159854 34 H 4.068884 3.300869 3.916547 11.134257 2.193601 35 H 2.788836 5.287599 7.161923 9.302596 2.828957 36 H 4.057032 5.499219 6.959318 11.051026 2.764529 37 H 3.250112 6.381124 7.969408 10.118846 3.498878 38 H 3.789453 1.920941 4.050776 9.741313 1.932027 39 H 5.268871 3.537422 4.939269 11.521345 2.709246 40 H 7.581194 6.051789 5.758760 15.064001 4.726843 41 H 7.571873 5.288986 5.822507 13.982941 4.712050 42 H 6.411330 3.226026 2.152697 12.921746 4.004261 43 H 3.358046 7.318450 8.674352 7.741072 5.824018 44 H 7.106533 2.102385 2.149549 11.947932 4.950620 45 H 4.108501 8.204908 9.825116 5.631444 7.094250 46 H 2.446671 5.916044 8.077870 5.650339 4.881173 47 H 5.844370 9.636691 11.409378 3.492174 8.893515 48 H 4.842207 7.797350 9.962266 3.492727 7.271934 11 12 13 14 15 11 C 0.000000 12 C 2.543913 0.000000 13 C 2.524024 2.526569 0.000000 14 C 1.529560 3.901816 3.066459 0.000000 15 C 1.504685 2.906367 3.871021 2.486041 0.000000 16 C 3.154978 3.098758 1.395186 3.812914 4.486639 17 C 3.570580 3.635251 1.396261 3.628823 4.915941 18 C 3.672410 4.450586 5.905758 4.275574 2.218711 19 C 4.435396 4.400214 2.450317 4.832247 5.824680 20 C 4.744474 4.800006 2.441093 4.682048 6.168868 21 C 4.896233 2.530877 3.609601 6.111144 5.431591 22 C 3.910848 4.571910 6.187072 4.757062 2.436313 23 C 5.069623 5.082564 2.795964 5.174346 6.526147 24 C 4.938564 5.580310 7.045430 5.325928 3.582533 25 C 5.634085 3.475011 4.213555 6.560556 6.142936 26 C 6.169080 6.680118 8.326255 6.619844 4.728356 27 C 5.218960 5.881954 7.079606 5.345965 4.120834 28 C 7.360562 7.820107 9.434271 7.689838 5.975629 29 C 6.581356 7.147717 8.349528 6.619833 5.505964 30 C 7.542489 8.029618 9.449644 7.694415 6.305443 31 C 8.916655 9.355158 10.750266 8.998692 7.715593 32 H 1.094330 2.812227 2.633578 2.149545 2.107361 33 H 2.798784 1.093061 3.463458 4.149665 2.579537 34 H 2.762836 1.089944 2.829922 4.230690 3.124974 35 H 2.165339 4.185304 3.537672 1.091006 2.743967 36 H 2.170599 4.234926 2.691863 1.092992 3.440939 37 H 2.162949 4.699331 4.008065 1.093021 2.718728 38 H 3.220090 2.409751 2.726844 3.781767 3.746010 39 H 3.762321 3.869117 2.130398 3.646415 4.943757 40 H 5.144982 5.084942 3.426301 5.606749 6.464756 41 H 5.629276 5.707546 3.426362 5.391238 7.027083 42 H 5.086556 2.870282 3.919590 6.387291 5.616143 43 H 4.944778 5.449367 7.188721 5.797177 3.496146 44 H 6.481066 4.458015 5.010612 7.275273 6.979222 45 H 6.356968 6.820251 8.581369 6.944299 4.859524 46 H 4.565604 5.323725 6.250913 4.561248 3.713593 47 H 8.300274 8.702041 10.410213 8.674620 6.872161 48 H 7.044256 7.607040 8.610871 6.934493 6.136757 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.640392 6.814495 0.000000 19 C 1.384621 2.782728 7.998956 0.000000 20 C 2.758232 1.391176 8.149265 2.424707 0.000000 21 C 3.745796 4.286180 6.827078 4.502331 4.967785 22 C 6.654515 7.289122 1.372960 8.007660 8.555891 23 C 2.367535 2.385224 8.645239 1.386521 1.385661 24 C 7.917588 7.797515 1.469651 9.267430 9.165385 25 C 4.877805 4.314414 7.253084 5.543103 5.040204 26 C 9.117185 9.143640 2.509690 10.483587 10.510325 27 C 8.135044 7.596400 2.481151 9.432007 8.963464 28 C 10.316671 10.141609 3.778445 11.674667 11.520351 29 C 9.456155 8.765287 3.760600 10.736156 10.121937 30 C 10.474093 9.977368 4.270778 11.794849 11.349468 31 C 11.820778 11.196405 5.699057 13.126825 12.558420 32 H 2.736695 3.856593 4.305541 3.967706 4.823359 33 H 4.135647 4.487336 3.629602 5.466151 5.742769 34 H 2.891524 4.123617 4.788249 4.167491 5.117289 35 H 4.547564 3.839355 4.089744 5.565728 4.988274 36 H 3.346248 3.002826 5.342242 4.127838 3.842617 37 H 4.526848 4.630818 4.294301 5.488526 5.574241 38 H 4.015236 2.893329 4.929170 5.068864 4.212985 39 H 3.351954 1.084163 6.606447 3.866830 2.148093 40 H 2.152408 3.866115 8.650795 1.083442 3.410908 41 H 3.842271 2.165453 8.917744 3.400480 1.084123 42 H 3.677453 4.781706 7.100393 4.362389 5.343073 43 H 7.573086 8.328488 2.219798 8.915546 9.581991 44 H 5.763619 4.862177 7.957405 6.323928 5.492766 45 H 9.228624 9.524872 2.744145 10.599898 10.867790 46 H 7.386404 6.651918 2.668895 8.635607 8.003833 47 H 11.240368 11.164606 4.653873 12.608313 12.543174 48 H 9.806019 8.858990 4.628171 11.029660 10.180234 21 22 23 24 25 21 C 0.000000 22 C 6.865862 0.000000 23 C 5.039804 8.845096 0.000000 24 C 7.830607 2.537024 9.801011 0.000000 25 C 2.089310 7.654062 5.589920 7.958243 0.000000 26 C 8.832084 3.023052 11.093304 1.402945 9.030119 27 C 8.051105 3.775654 9.773121 1.402369 7.833182 28 C 9.883728 4.406469 12.200256 2.424407 9.869658 29 C 9.189756 4.956930 11.007869 2.425298 8.782670 30 C 10.050725 5.215169 12.166728 2.801320 9.760923 31 C 11.283118 6.619812 13.438141 4.229618 10.845117 32 H 4.931957 4.210262 4.841441 5.685555 6.023764 33 H 3.200918 3.814016 6.125345 4.664193 3.870537 34 H 2.644193 4.596794 5.107317 6.058424 4.134372 35 H 6.395332 4.866905 5.722868 4.890225 6.515877 36 H 6.130235 5.780666 4.311774 6.390251 6.560886 37 H 6.992360 4.638792 5.929099 5.348933 7.579754 38 H 3.676206 5.656253 5.115560 5.627913 3.138781 39 H 4.673563 7.271863 3.372191 7.420299 4.258296 40 H 5.013979 8.509154 2.162178 9.982899 6.292265 41 H 5.752635 9.428354 2.144664 9.837316 5.505060 42 H 1.081205 6.933280 5.138005 8.218529 3.149096 43 H 7.602436 1.080620 9.816500 2.947061 8.460405 44 H 3.135087 8.473245 6.176480 8.522375 1.081470 45 H 8.941647 2.724901 11.329071 2.165048 9.364722 46 H 7.489127 4.041736 8.877996 2.146467 7.172376 47 H 10.710864 5.065444 13.184976 3.407463 10.754856 48 H 9.551602 5.899357 11.169034 3.408647 8.926947 26 27 28 29 30 26 C 0.000000 27 C 2.413965 0.000000 28 C 1.384375 2.787957 0.000000 29 C 2.789157 1.385301 2.426826 0.000000 30 C 2.411084 2.410222 1.402406 1.401194 0.000000 31 C 3.716415 3.716545 2.451649 2.451468 1.428298 32 H 6.806932 6.137092 8.074157 7.516060 8.389018 33 H 5.702205 5.029099 6.817467 6.263401 7.064641 34 H 7.053622 6.558430 8.283513 7.864947 8.647388 35 H 6.245602 4.652946 7.181282 5.842235 7.012921 36 H 7.699993 6.336962 8.754970 7.578183 8.706218 37 H 6.538171 5.500907 7.626551 6.754433 7.725058 38 H 6.922612 5.330088 7.787280 6.406106 7.566162 39 H 8.795767 7.041015 9.685925 8.117541 9.388442 40 H 11.140745 10.254815 12.380521 11.586404 12.589868 41 H 11.208572 9.503598 12.145386 10.584288 11.865768 42 H 9.153432 8.595529 10.284758 9.789891 10.579769 43 H 2.914229 4.322636 4.250660 5.322088 5.296348 44 H 9.591858 8.250581 10.320038 9.080771 10.088906 45 H 1.084891 3.404101 2.129697 3.873963 3.387444 46 H 3.392592 1.084069 3.871953 2.146656 3.396484 47 H 2.146200 3.872652 1.084702 3.409439 2.159115 48 H 3.873988 2.147868 3.409637 1.084839 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788866 0.000000 33 H 8.385136 3.255567 0.000000 34 H 10.011762 2.600490 1.779330 0.000000 35 H 8.253113 3.058782 4.262871 4.742212 0.000000 36 H 9.983771 2.497126 4.715223 4.522092 1.776190 37 H 9.031207 2.474020 4.856310 4.871205 1.774226 38 H 8.737210 4.031685 2.595879 3.460972 3.485922 39 H 10.538848 4.316820 4.524830 4.583076 3.537248 40 H 13.948504 4.492487 6.144172 4.647903 6.435878 41 H 13.011680 5.803373 6.595849 6.117470 5.550328 42 H 11.857990 4.892785 3.583970 2.543303 6.828412 43 H 6.630309 5.142459 4.653631 5.377519 5.923352 44 H 11.077382 6.955243 4.764949 5.186591 7.110946 45 H 4.579393 6.841194 5.854532 7.033136 6.729378 46 H 4.595181 5.568753 4.597791 6.090720 3.762105 47 H 2.674723 8.952472 7.678234 9.100909 8.211601 48 H 2.674663 8.044291 6.789229 8.416135 6.041027 36 37 38 39 40 36 H 0.000000 37 H 1.772490 0.000000 38 H 3.983236 4.816970 0.000000 39 H 3.163099 4.704299 2.407073 0.000000 40 H 4.930442 6.132703 6.047517 4.950182 0.000000 41 H 4.514801 6.282374 4.762005 2.498939 4.299243 42 H 6.394181 7.165992 4.506752 5.344350 4.653900 43 H 6.815934 5.599093 6.650825 8.332493 9.349045 44 H 7.244371 8.325918 3.662303 4.639918 7.107977 45 H 8.027918 6.783806 7.416130 9.289077 11.168468 46 H 5.483342 4.848564 4.473531 6.041711 9.509834 47 H 9.750759 8.558663 8.797833 10.735527 13.276381 48 H 7.808986 7.141667 6.528456 8.106360 11.937108 41 42 43 44 45 41 H 0.000000 42 H 6.217648 0.000000 43 H 10.473581 7.597201 0.000000 44 H 5.766843 4.166393 9.281884 0.000000 45 H 11.638808 9.141260 2.245984 10.007807 0.000000 46 H 8.496020 8.093060 4.796133 7.566634 4.297034 47 H 13.190587 11.065300 4.697274 11.210668 2.451771 48 H 10.537548 10.237653 6.345065 9.111389 4.958771 46 47 48 46 H 0.000000 47 H 4.956655 0.000000 48 H 2.479384 4.305304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760484 0.0623124 0.0596321 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3365786487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1443 721. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107109 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 0.000000459 -0.000002878 -0.000002000 2 9 0.000000301 -0.000002229 -0.000000699 3 9 -0.000000138 0.000001167 -0.000000201 4 8 -0.000000216 0.000001364 0.000000582 5 7 -0.000000079 -0.000001017 0.000002744 6 7 0.000000128 -0.000000163 -0.000001277 7 7 -0.000000208 0.000000280 0.000003442 8 7 -0.000000133 -0.000001170 0.000004878 9 7 -0.000000285 0.000002465 -0.000000012 10 6 -0.000000036 0.000000042 0.000000068 11 6 0.000000143 -0.000000371 -0.000001554 12 6 0.000000108 -0.000001332 0.000001205 13 6 -0.000000053 0.000000325 -0.000000024 14 6 0.000000031 0.000001005 -0.000002638 15 6 0.000000178 -0.000001007 -0.000001428 16 6 0.000000118 -0.000000790 -0.000000445 17 6 -0.000000182 0.000001761 0.000000377 18 6 0.000000182 -0.000001042 -0.000001437 19 6 0.000000140 -0.000000564 -0.000000403 20 6 -0.000000263 0.000002081 0.000000235 21 6 -0.000000009 -0.000001784 0.000003539 22 6 0.000000391 -0.000002563 -0.000001665 23 6 -0.000000112 0.000000908 -0.000000180 24 6 0.000000109 -0.000000325 -0.000001047 25 6 -0.000000286 0.000000178 0.000004725 26 6 0.000000146 -0.000001153 -0.000001159 27 6 -0.000000078 0.000001247 -0.000000703 28 6 0.000000123 -0.000000432 -0.000000887 29 6 -0.000000265 0.000001950 -0.000000430 30 6 -0.000000096 0.000001125 -0.000000509 31 6 -0.000000188 0.000001864 -0.000000252 32 1 0.000000270 -0.000001278 -0.000001993 33 1 0.000000086 -0.000001394 0.000001334 34 1 0.000000236 -0.000002362 0.000000801 35 1 -0.000000096 0.000001922 -0.000002254 36 1 -0.000000006 0.000001432 -0.000002698 37 1 0.000000137 0.000000680 -0.000003804 38 1 -0.000000247 0.000001386 0.000001675 39 1 -0.000000360 0.000002673 0.000000601 40 1 0.000000201 -0.000001472 -0.000000778 41 1 -0.000000403 0.000003207 0.000000491 42 1 0.000000167 -0.000002902 0.000003124 43 1 0.000000514 -0.000003474 -0.000001817 44 1 -0.000000441 0.000001024 0.000005624 45 1 0.000000371 -0.000002336 -0.000001453 46 1 -0.000000187 0.000001866 -0.000000609 47 1 0.000000186 -0.000001073 -0.000000963 48 1 -0.000000357 0.000003160 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000012 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 47 DE= 1.09D-11 DEPred=-1.31D-11 R=-8.30D-01 Trust test=-8.30D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 1 -1 0 0 0 0 0 -1 0 -1 0 1 1 1 0 ITU= -1 -1 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00193 0.00288 0.00337 0.00481 Eigenvalues --- 0.00541 0.00987 0.01221 0.01484 0.01524 Eigenvalues --- 0.01789 0.01892 0.01913 0.01964 0.02072 Eigenvalues --- 0.02092 0.02136 0.02147 0.02167 0.02178 Eigenvalues --- 0.02205 0.02207 0.02211 0.02223 0.02241 Eigenvalues --- 0.02251 0.02268 0.02276 0.02289 0.02472 Eigenvalues --- 0.02520 0.02811 0.03012 0.03914 0.04813 Eigenvalues --- 0.04883 0.04930 0.05500 0.05561 0.05596 Eigenvalues --- 0.05681 0.05883 0.06375 0.06494 0.07009 Eigenvalues --- 0.07205 0.08156 0.08931 0.09289 0.12233 Eigenvalues --- 0.13506 0.14295 0.14942 0.15594 0.15712 Eigenvalues --- 0.15941 0.15970 0.16002 0.16009 0.16010 Eigenvalues --- 0.16020 0.16037 0.16088 0.16469 0.16828 Eigenvalues --- 0.17735 0.18715 0.18898 0.21206 0.21747 Eigenvalues --- 0.21927 0.22591 0.22798 0.23421 0.23822 Eigenvalues --- 0.24163 0.24284 0.24625 0.24920 0.25030 Eigenvalues --- 0.25266 0.25660 0.25731 0.26260 0.26925 Eigenvalues --- 0.27700 0.29031 0.29558 0.30329 0.31248 Eigenvalues --- 0.32277 0.32931 0.33786 0.34347 0.34466 Eigenvalues --- 0.34484 0.34543 0.34810 0.35086 0.35319 Eigenvalues --- 0.35404 0.35426 0.35468 0.35471 0.35530 Eigenvalues --- 0.35607 0.35645 0.35924 0.36147 0.36377 Eigenvalues --- 0.37714 0.40939 0.42154 0.42492 0.42629 Eigenvalues --- 0.43024 0.44055 0.45243 0.45714 0.45778 Eigenvalues --- 0.46241 0.46831 0.47398 0.47648 0.47755 Eigenvalues --- 0.48788 0.48994 0.49227 0.49755 0.51987 Eigenvalues --- 0.52662 0.54283 0.56244 0.56584 0.61361 Eigenvalues --- 0.63723 0.66453 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-9.98878961D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96099 0.03901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30131 -0.00000 0.00000 -0.00000 -0.00000 3.30131 R2 3.23232 -0.00000 0.00000 -0.00000 -0.00000 3.23232 R3 2.55172 0.00000 -0.00000 0.00000 0.00000 2.55172 R4 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R5 2.65403 -0.00000 -0.00000 -0.00000 -0.00000 2.65403 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55031 0.00000 0.00000 0.00000 0.00000 2.55031 R8 2.73660 0.00000 0.00000 0.00000 0.00000 2.73660 R9 2.53376 -0.00000 -0.00000 -0.00000 -0.00000 2.53376 R10 2.45369 0.00000 -0.00000 0.00000 0.00000 2.45369 R11 2.60131 -0.00000 0.00000 -0.00000 -0.00000 2.60131 R12 2.49966 0.00000 0.00000 0.00000 0.00000 2.49966 R13 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R14 2.55600 0.00000 -0.00000 0.00000 0.00000 2.55600 R15 2.19713 0.00000 -0.00000 0.00000 0.00000 2.19713 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84344 -0.00000 -0.00000 -0.00000 -0.00000 2.84344 R21 2.06798 -0.00000 -0.00000 -0.00000 -0.00000 2.06798 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62894 0.00000 -0.00000 0.00000 0.00000 2.62894 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59452 0.00000 -0.00000 0.00000 0.00000 2.59452 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62014 0.00000 -0.00000 0.00000 0.00000 2.62014 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65009 -0.00000 -0.00000 0.00000 0.00000 2.65009 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64787 0.00000 0.00000 0.00000 0.00000 2.64787 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69909 0.00000 0.00000 0.00000 0.00000 2.69909 A1 1.56377 0.00000 -0.00000 0.00000 0.00000 1.56377 A2 1.86923 0.00000 -0.00000 0.00000 0.00000 1.86923 A3 2.09777 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A4 1.91098 0.00000 0.00000 0.00000 0.00000 1.91098 A5 2.27373 -0.00000 -0.00000 0.00000 0.00000 2.27373 A6 1.95559 -0.00000 0.00000 -0.00000 -0.00000 1.95559 A7 1.79354 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A8 1.79148 0.00000 -0.00000 0.00000 0.00000 1.79148 A9 1.87362 0.00000 -0.00000 0.00000 0.00000 1.87362 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93171 -0.00000 -0.00000 -0.00000 -0.00000 1.93171 A12 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90869 0.00000 0.00000 0.00000 0.00000 1.90869 A14 1.92465 0.00000 -0.00000 0.00000 0.00000 1.92465 A15 1.94176 0.00000 -0.00000 0.00000 0.00000 1.94176 A16 1.96971 -0.00000 -0.00000 0.00000 0.00000 1.96971 A17 1.85528 -0.00000 0.00000 -0.00000 -0.00000 1.85528 A18 1.92043 -0.00000 0.00000 -0.00000 -0.00000 1.92043 A19 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A20 1.87274 0.00000 -0.00000 0.00000 0.00000 1.87274 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89317 -0.00000 -0.00000 -0.00000 -0.00000 1.89317 A23 1.87752 -0.00000 -0.00000 -0.00000 -0.00000 1.87752 A24 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A25 1.94586 0.00000 -0.00000 0.00000 0.00000 1.94586 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14677 0.00000 -0.00000 0.00000 0.00000 2.14677 A28 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10651 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A31 1.93062 0.00000 -0.00000 0.00000 0.00000 1.93062 A32 1.92002 -0.00000 0.00000 -0.00000 -0.00000 1.92002 A33 1.89952 -0.00000 -0.00000 -0.00000 -0.00000 1.89952 A34 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A35 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98259 0.00000 -0.00000 0.00000 0.00000 1.98259 A37 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-0.00000 0.00000 0.00000 -3.13949 D81 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00774 0.00000 -0.00000 0.00000 0.00000 -0.00774 D85 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D86 3.13828 0.00000 -0.00000 -0.00000 -0.00000 3.13828 D87 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D88 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D89 -3.12143 -0.00000 -0.00000 -0.00000 -0.00000 -3.12143 D90 0.02038 -0.00000 -0.00000 -0.00000 -0.00000 0.02038 D91 0.01879 -0.00000 -0.00000 -0.00000 -0.00000 0.01879 D92 -3.12259 -0.00000 -0.00000 0.00000 -0.00000 -3.12259 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D102 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 D103 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D104 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D105 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D106 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D107 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D108 -3.14049 -0.00000 0.00000 -0.00000 0.00000 -3.14049 D109 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D112 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D113 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D114 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D115 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D116 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D117 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D120 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00036 D121 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D122 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D123 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D124 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-8.556722D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.747 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7105 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3503 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3393 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4045 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3496 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4481 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2984 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3766 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3236 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3526 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5599 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5047 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0943 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3963 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.093 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3846 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3912 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.373 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4697 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3865 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3857 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4029 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4024 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4024 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4012 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0848 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4283 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5972 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.0991 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1934 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4913 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2752 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0473 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7621 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6445 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3507 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1406 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.679 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9884 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.36 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2743 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2549 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8559 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2996 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0324 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8829 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3002 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4007 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4704 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5738 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6505 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4893 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.191 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0011 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6944 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3042 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3172 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6164 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.009 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8342 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6551 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3546 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5942 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8288 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5607 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3146 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0454 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.64 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2672 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.835 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8961 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6189 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.037 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3441 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3768 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9235 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6996 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4025 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.554 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0435 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3979 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.835 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7655 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1406 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6758 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1833 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5421 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4492 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0087 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7577 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4973 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7449 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7019 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6375 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6599 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.869 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4389 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6921 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9181 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8148 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.267 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8065 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2529 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9405 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7564 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3213 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9223 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.905 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0124 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0826 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9982 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0027 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4047 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.0158 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2225 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9635 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.0476 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.8699 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.6675 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.9292 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0042 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.4128 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1276 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8817 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.0231 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.4365 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.4458 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3003 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8769 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.9494 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.4739 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4649 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9988 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2925 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7773 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.296 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9819 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.446 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.998 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4697 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8145 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9638 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.2878 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3583 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5959 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3443 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0096 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1634 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.585 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.2311 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8394 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.5941 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9743 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.6346 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9318 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.4484 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.943 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3765 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2433 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.3788 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8461 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5553 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.2197 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.512 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.713 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5683 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9022 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5752 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2649 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2647 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5917 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6033 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9263 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7467 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 109.8501 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.7145 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -125.2303 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.2051 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.9124 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.523 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1055 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9475 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6787 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2682 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9899 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4862 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2206 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3034 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8283 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1725 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1198 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8794 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0319 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9578 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4826 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4433 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0167 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8103 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9075 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1139 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.8447 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.1675 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.0765 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.9113 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.993 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0889 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0062 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.912 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9518 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1308 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1211 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7963 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.983 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.0936 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0049 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.9185 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9975 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0512 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0094 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.937 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0169 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9762 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9078 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0515 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0113 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9943 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9343 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0487 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0149 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9802 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9743 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0208 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0009 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9942 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9821 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750767 -1.700381 2.560938 2 9 0 -3.564325 -1.137839 1.727454 3 9 0 -6.998528 -1.093278 -1.444880 4 8 0 -0.864948 0.297870 -1.249205 5 7 0 -2.136801 2.031868 0.743672 6 7 0 1.551258 -1.019578 0.226540 7 7 0 -1.834824 2.740510 -0.364462 8 7 0 -3.516751 3.729587 0.761310 9 7 0 8.660826 0.908474 -1.678402 10 6 0 -1.555156 -0.206466 -0.134868 11 6 0 -0.883906 -1.559616 0.254801 12 6 0 -1.434961 0.798717 1.033320 13 6 0 -3.030023 -0.450409 -0.476319 14 6 0 -0.801367 -2.503654 -0.945838 15 6 0 0.479929 -1.381143 0.864866 16 6 0 -3.962343 -0.899844 0.459273 17 6 0 -3.507851 -0.231133 -1.769819 18 6 0 2.651183 -0.965022 1.052422 19 6 0 -5.296905 -1.123441 0.165807 20 6 0 -4.838854 -0.441589 -2.115523 21 6 0 -3.141084 2.632026 1.398641 22 6 0 2.402299 -1.303406 2.359545 23 6 0 -5.712279 -0.884738 -1.135317 24 6 0 3.948176 -0.566562 0.487698 25 6 0 -2.692240 3.746320 -0.310775 26 6 0 5.110398 -0.514824 1.271802 27 6 0 4.035092 -0.227190 -0.870209 28 6 0 6.322727 -0.136520 0.720768 29 6 0 5.242556 0.152616 -1.433093 30 6 0 6.395805 0.200120 -0.638672 31 6 0 7.644407 0.590632 -1.211846 32 1 0 -1.524970 -2.012025 1.017638 33 1 0 -0.377921 1.030004 1.188095 34 1 0 -1.851313 0.391708 1.954717 35 1 0 -0.146654 -2.085763 -1.712005 36 1 0 -1.792393 -2.664354 -1.377898 37 1 0 -0.400893 -3.471583 -0.633699 38 1 0 -1.067268 1.251640 -1.304748 39 1 0 -2.801805 0.107395 -2.519689 40 1 0 -5.983891 -1.471256 0.927990 41 1 0 -5.197335 -0.268238 -3.123870 42 1 0 -3.553694 2.245533 2.320260 43 1 0 3.084894 -1.343213 3.196337 44 1 0 -2.713718 4.514658 -1.071546 45 1 0 5.074839 -0.772915 2.324946 46 1 0 3.137524 -0.265780 -1.476912 47 1 0 7.215211 -0.100348 1.336188 48 1 0 5.298708 0.413248 -2.484660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430708 0.000000 3 F 8.744525 4.675408 0.000000 4 O 4.595730 4.267130 6.292407 0.000000 5 N 5.056697 3.612851 6.180024 2.931880 0.000000 6 N 2.560019 5.332534 8.711941 3.122746 4.814616 7 N 5.913101 4.733802 6.521432 2.773071 1.349565 8 N 7.136871 4.962613 6.344294 4.780263 2.187882 9 N 9.345971 12.854633 15.788506 9.554968 11.122823 10 C 3.849212 2.893520 5.668586 1.404454 2.473920 11 C 2.830237 3.087273 6.363568 2.390115 3.835036 12 C 3.654657 2.960788 6.377649 2.405345 1.448149 13 C 5.008167 2.369526 4.135266 2.417608 2.906531 14 C 3.918144 4.079937 6.375187 2.818619 5.020836 15 C 1.746977 4.142372 7.832312 3.016136 4.302395 16 C 5.222189 1.350312 3.589100 3.734605 3.465317 17 C 6.248998 3.613340 3.610222 2.745145 3.649464 18 C 2.535342 6.254445 9.968445 4.388116 5.656984 19 C 6.530226 2.332548 2.343234 4.864631 4.502906 20 C 7.395790 4.108243 2.353435 4.133913 4.646943 21 C 5.938619 3.807773 6.069875 4.200021 1.340806 22 C 1.710470 6.002296 10.143636 5.124653 5.859908 23 C 7.489896 3.587928 1.339311 4.990807 4.982092 24 C 3.975840 7.635511 11.128460 5.189435 6.621503 25 C 7.054615 5.363760 6.576627 4.013908 2.087994 26 C 4.698276 8.708994 12.423407 6.536107 7.699769 27 C 4.972912 8.082591 11.082469 4.942642 6.767585 28 C 6.072778 9.988486 13.530013 7.465397 8.733043 29 C 6.289837 9.445395 12.304329 6.111997 7.919898 30 C 6.761351 10.324383 13.480764 7.287032 8.835810 31 C 8.185653 11.715920 14.741282 8.514471 10.078355 32 H 2.767287 2.329594 6.071896 3.303002 4.099081 33 H 3.257858 3.891480 7.434603 2.591071 2.072414 34 H 3.393399 2.307720 6.344783 3.353631 2.058703 35 H 4.383141 4.940538 6.928532 2.532161 5.190946 36 H 4.786578 3.887571 5.438438 3.106685 5.164705 37 H 3.830037 4.585707 7.059967 3.847463 5.932832 38 H 5.192611 4.597734 6.379509 0.976574 2.438992 39 H 6.457678 4.491133 4.495477 2.324183 3.846473 40 H 6.933587 2.569943 2.608231 5.837256 5.206337 41 H 8.351526 5.192136 2.596920 4.754411 5.441989 42 H 5.844360 3.434929 6.098428 4.874816 2.130462 43 H 2.445291 6.812629 11.103097 6.169055 6.683774 44 H 7.989012 6.364641 7.067385 4.607690 3.129233 45 H 4.428712 8.667487 12.652289 7.014428 7.897783 46 H 4.904990 7.479521 10.169825 4.048374 6.166740 47 H 6.771200 10.836414 14.517252 8.493044 9.610283 48 H 7.114018 9.934844 12.432730 6.287313 8.266126 6 7 8 9 10 6 N 0.000000 7 N 5.094418 0.000000 8 N 6.966008 2.252669 0.000000 9 N 7.608689 10.735058 12.735944 0.000000 10 C 3.231343 2.969106 4.488151 10.391914 0.000000 11 C 2.494486 4.447338 5.929933 10.046424 1.559947 12 C 3.588119 2.425746 3.605251 10.454205 1.545802 13 C 4.669700 3.409249 4.386456 11.830787 1.533404 14 C 3.018575 5.376550 7.010062 10.085255 2.550088 15 C 1.298436 4.884399 6.488739 8.867787 2.553606 16 C 5.519809 4.296167 4.660623 12.929968 2.574553 17 C 5.495605 3.688456 4.700425 12.222265 2.546898 18 C 1.376551 5.988555 7.756773 6.861720 4.436030 19 C 6.849220 5.215104 5.203408 14.224909 3.864186 20 C 6.830290 4.713403 5.236682 13.574060 3.841998 21 C 6.060207 2.196956 1.323615 12.317626 3.594976 22 C 2.313989 6.459619 7.932246 7.769594 4.804876 23 C 7.391333 5.363888 5.450645 14.494713 4.329275 24 C 2.453293 6.716099 8.617245 5.392290 5.550129 25 C 6.403887 1.322762 1.352577 11.782015 4.116846 26 C 3.743638 7.842873 9.628257 4.830634 6.819341 27 C 2.828456 6.596888 8.680338 4.831183 5.638442 28 C 4.877599 8.717836 10.571838 3.509236 7.924522 29 C 4.213561 7.611075 9.712651 3.509426 6.929878 30 C 5.070097 8.618122 10.614889 2.590970 7.977275 31 C 6.464379 9.756836 11.760860 1.162672 9.296623 32 H 3.327757 4.959112 6.082680 10.933819 2.142248 33 H 2.974409 2.731086 4.161989 9.483171 2.159854 34 H 4.068884 3.300869 3.916547 11.134257 2.193601 35 H 2.788836 5.287599 7.161923 9.302596 2.828957 36 H 4.057032 5.499219 6.959318 11.051026 2.764529 37 H 3.250112 6.381124 7.969408 10.118846 3.498878 38 H 3.789453 1.920941 4.050776 9.741313 1.932027 39 H 5.268871 3.537422 4.939269 11.521345 2.709246 40 H 7.581194 6.051789 5.758760 15.064001 4.726843 41 H 7.571873 5.288986 5.822507 13.982941 4.712050 42 H 6.411330 3.226026 2.152697 12.921746 4.004261 43 H 3.358046 7.318450 8.674352 7.741072 5.824018 44 H 7.106533 2.102385 2.149549 11.947932 4.950620 45 H 4.108501 8.204908 9.825116 5.631444 7.094250 46 H 2.446671 5.916044 8.077870 5.650339 4.881173 47 H 5.844370 9.636691 11.409378 3.492174 8.893515 48 H 4.842207 7.797350 9.962266 3.492727 7.271934 11 12 13 14 15 11 C 0.000000 12 C 2.543913 0.000000 13 C 2.524024 2.526569 0.000000 14 C 1.529560 3.901816 3.066459 0.000000 15 C 1.504685 2.906367 3.871021 2.486041 0.000000 16 C 3.154978 3.098758 1.395186 3.812914 4.486639 17 C 3.570580 3.635251 1.396261 3.628823 4.915941 18 C 3.672410 4.450586 5.905758 4.275574 2.218711 19 C 4.435396 4.400214 2.450317 4.832247 5.824680 20 C 4.744474 4.800006 2.441093 4.682048 6.168868 21 C 4.896233 2.530877 3.609601 6.111144 5.431591 22 C 3.910848 4.571910 6.187072 4.757062 2.436313 23 C 5.069623 5.082564 2.795964 5.174346 6.526147 24 C 4.938564 5.580310 7.045430 5.325928 3.582533 25 C 5.634085 3.475011 4.213555 6.560556 6.142936 26 C 6.169080 6.680118 8.326255 6.619844 4.728356 27 C 5.218960 5.881954 7.079606 5.345965 4.120834 28 C 7.360562 7.820107 9.434271 7.689838 5.975629 29 C 6.581356 7.147717 8.349528 6.619833 5.505964 30 C 7.542489 8.029618 9.449644 7.694415 6.305443 31 C 8.916655 9.355158 10.750266 8.998692 7.715593 32 H 1.094330 2.812227 2.633578 2.149545 2.107361 33 H 2.798784 1.093061 3.463458 4.149665 2.579537 34 H 2.762836 1.089944 2.829922 4.230690 3.124974 35 H 2.165339 4.185304 3.537672 1.091006 2.743967 36 H 2.170599 4.234926 2.691863 1.092992 3.440939 37 H 2.162949 4.699331 4.008065 1.093021 2.718728 38 H 3.220090 2.409751 2.726844 3.781767 3.746010 39 H 3.762321 3.869117 2.130398 3.646415 4.943757 40 H 5.144982 5.084942 3.426301 5.606749 6.464756 41 H 5.629276 5.707546 3.426362 5.391238 7.027083 42 H 5.086556 2.870282 3.919590 6.387291 5.616143 43 H 4.944778 5.449367 7.188721 5.797177 3.496146 44 H 6.481066 4.458015 5.010612 7.275273 6.979222 45 H 6.356968 6.820251 8.581369 6.944299 4.859524 46 H 4.565604 5.323725 6.250913 4.561248 3.713593 47 H 8.300274 8.702041 10.410213 8.674620 6.872161 48 H 7.044256 7.607040 8.610871 6.934493 6.136757 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.640392 6.814495 0.000000 19 C 1.384621 2.782728 7.998956 0.000000 20 C 2.758232 1.391176 8.149265 2.424707 0.000000 21 C 3.745796 4.286180 6.827078 4.502331 4.967785 22 C 6.654515 7.289122 1.372960 8.007660 8.555891 23 C 2.367535 2.385224 8.645239 1.386521 1.385661 24 C 7.917588 7.797515 1.469651 9.267430 9.165385 25 C 4.877805 4.314414 7.253084 5.543103 5.040204 26 C 9.117185 9.143640 2.509690 10.483587 10.510325 27 C 8.135044 7.596400 2.481151 9.432007 8.963464 28 C 10.316671 10.141609 3.778445 11.674667 11.520351 29 C 9.456155 8.765287 3.760600 10.736156 10.121937 30 C 10.474093 9.977368 4.270778 11.794849 11.349468 31 C 11.820778 11.196405 5.699057 13.126825 12.558420 32 H 2.736695 3.856593 4.305541 3.967706 4.823359 33 H 4.135647 4.487336 3.629602 5.466151 5.742769 34 H 2.891524 4.123617 4.788249 4.167491 5.117289 35 H 4.547564 3.839355 4.089744 5.565728 4.988274 36 H 3.346248 3.002826 5.342242 4.127838 3.842617 37 H 4.526848 4.630818 4.294301 5.488526 5.574241 38 H 4.015236 2.893329 4.929170 5.068864 4.212985 39 H 3.351954 1.084163 6.606447 3.866830 2.148093 40 H 2.152408 3.866115 8.650795 1.083442 3.410908 41 H 3.842271 2.165453 8.917744 3.400480 1.084123 42 H 3.677453 4.781706 7.100393 4.362389 5.343073 43 H 7.573086 8.328488 2.219798 8.915546 9.581991 44 H 5.763619 4.862177 7.957405 6.323928 5.492766 45 H 9.228624 9.524872 2.744145 10.599898 10.867790 46 H 7.386404 6.651918 2.668895 8.635607 8.003833 47 H 11.240368 11.164606 4.653873 12.608313 12.543174 48 H 9.806019 8.858990 4.628171 11.029660 10.180234 21 22 23 24 25 21 C 0.000000 22 C 6.865862 0.000000 23 C 5.039804 8.845096 0.000000 24 C 7.830607 2.537024 9.801011 0.000000 25 C 2.089310 7.654062 5.589920 7.958243 0.000000 26 C 8.832084 3.023052 11.093304 1.402945 9.030119 27 C 8.051105 3.775654 9.773121 1.402369 7.833182 28 C 9.883728 4.406469 12.200256 2.424407 9.869658 29 C 9.189756 4.956930 11.007869 2.425298 8.782670 30 C 10.050725 5.215169 12.166728 2.801320 9.760923 31 C 11.283118 6.619812 13.438141 4.229618 10.845117 32 H 4.931957 4.210262 4.841441 5.685555 6.023764 33 H 3.200918 3.814016 6.125345 4.664193 3.870537 34 H 2.644193 4.596794 5.107317 6.058424 4.134372 35 H 6.395332 4.866905 5.722868 4.890225 6.515877 36 H 6.130235 5.780666 4.311774 6.390251 6.560886 37 H 6.992360 4.638792 5.929099 5.348933 7.579754 38 H 3.676206 5.656253 5.115560 5.627913 3.138781 39 H 4.673563 7.271863 3.372191 7.420299 4.258296 40 H 5.013979 8.509154 2.162178 9.982899 6.292265 41 H 5.752635 9.428354 2.144664 9.837316 5.505060 42 H 1.081205 6.933280 5.138005 8.218529 3.149096 43 H 7.602436 1.080620 9.816500 2.947061 8.460405 44 H 3.135087 8.473245 6.176480 8.522375 1.081470 45 H 8.941647 2.724901 11.329071 2.165048 9.364722 46 H 7.489127 4.041736 8.877996 2.146467 7.172376 47 H 10.710864 5.065444 13.184976 3.407463 10.754856 48 H 9.551602 5.899357 11.169034 3.408647 8.926947 26 27 28 29 30 26 C 0.000000 27 C 2.413965 0.000000 28 C 1.384375 2.787957 0.000000 29 C 2.789157 1.385301 2.426826 0.000000 30 C 2.411084 2.410222 1.402406 1.401194 0.000000 31 C 3.716415 3.716545 2.451649 2.451468 1.428298 32 H 6.806932 6.137092 8.074157 7.516060 8.389018 33 H 5.702205 5.029099 6.817467 6.263401 7.064641 34 H 7.053622 6.558430 8.283513 7.864947 8.647388 35 H 6.245602 4.652946 7.181282 5.842235 7.012921 36 H 7.699993 6.336962 8.754970 7.578183 8.706218 37 H 6.538171 5.500907 7.626551 6.754433 7.725058 38 H 6.922612 5.330088 7.787280 6.406106 7.566162 39 H 8.795767 7.041015 9.685925 8.117541 9.388442 40 H 11.140745 10.254815 12.380521 11.586404 12.589868 41 H 11.208572 9.503598 12.145386 10.584288 11.865768 42 H 9.153432 8.595529 10.284758 9.789891 10.579769 43 H 2.914229 4.322636 4.250660 5.322088 5.296348 44 H 9.591858 8.250581 10.320038 9.080771 10.088906 45 H 1.084891 3.404101 2.129697 3.873963 3.387444 46 H 3.392592 1.084069 3.871953 2.146656 3.396484 47 H 2.146200 3.872652 1.084702 3.409439 2.159115 48 H 3.873988 2.147868 3.409637 1.084839 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788866 0.000000 33 H 8.385136 3.255567 0.000000 34 H 10.011762 2.600490 1.779330 0.000000 35 H 8.253113 3.058782 4.262871 4.742212 0.000000 36 H 9.983771 2.497126 4.715223 4.522092 1.776190 37 H 9.031207 2.474020 4.856310 4.871205 1.774226 38 H 8.737210 4.031685 2.595879 3.460972 3.485922 39 H 10.538848 4.316820 4.524830 4.583076 3.537248 40 H 13.948504 4.492487 6.144172 4.647903 6.435878 41 H 13.011680 5.803373 6.595849 6.117470 5.550328 42 H 11.857990 4.892785 3.583970 2.543303 6.828412 43 H 6.630309 5.142459 4.653631 5.377519 5.923352 44 H 11.077382 6.955243 4.764949 5.186591 7.110946 45 H 4.579393 6.841194 5.854532 7.033136 6.729378 46 H 4.595181 5.568753 4.597791 6.090720 3.762105 47 H 2.674723 8.952472 7.678234 9.100909 8.211601 48 H 2.674663 8.044291 6.789229 8.416135 6.041027 36 37 38 39 40 36 H 0.000000 37 H 1.772490 0.000000 38 H 3.983236 4.816970 0.000000 39 H 3.163099 4.704299 2.407073 0.000000 40 H 4.930442 6.132703 6.047517 4.950182 0.000000 41 H 4.514801 6.282374 4.762005 2.498939 4.299243 42 H 6.394181 7.165992 4.506752 5.344350 4.653900 43 H 6.815934 5.599093 6.650825 8.332493 9.349045 44 H 7.244371 8.325918 3.662303 4.639918 7.107977 45 H 8.027918 6.783806 7.416130 9.289077 11.168468 46 H 5.483342 4.848564 4.473531 6.041711 9.509834 47 H 9.750759 8.558663 8.797833 10.735527 13.276381 48 H 7.808986 7.141667 6.528456 8.106360 11.937108 41 42 43 44 45 41 H 0.000000 42 H 6.217648 0.000000 43 H 10.473581 7.597201 0.000000 44 H 5.766843 4.166393 9.281884 0.000000 45 H 11.638808 9.141260 2.245984 10.007807 0.000000 46 H 8.496020 8.093060 4.796133 7.566634 4.297034 47 H 13.190587 11.065300 4.697274 11.210668 2.451771 48 H 10.537548 10.237653 6.345065 9.111389 4.958771 46 47 48 46 H 0.000000 47 H 4.956655 0.000000 48 H 2.479384 4.305304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760484 0.0623124 0.0596321 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08474 -24.81503 -24.80515 -19.22956 -14.50656 Alpha occ. eigenvalues -- -14.44226 -14.41123 -14.40889 -14.40426 -10.33945 Alpha occ. eigenvalues -- -10.33559 -10.32505 -10.31550 -10.31260 -10.29497 Alpha occ. eigenvalues -- -10.29267 -10.28939 -10.28860 -10.28847 -10.27965 Alpha occ. eigenvalues -- -10.27468 -10.26758 -10.26679 -10.26599 -10.26162 Alpha occ. eigenvalues -- -10.25897 -10.25793 -10.25612 -10.25473 -10.25083 Alpha occ. eigenvalues -- -10.22725 -8.05331 -5.99023 -5.98663 -5.98407 Alpha occ. eigenvalues -- -1.27220 -1.26567 -1.13161 -1.06900 -1.00895 Alpha occ. eigenvalues -- -0.94750 -0.94276 -0.90794 -0.90672 -0.88429 Alpha occ. eigenvalues -- -0.85341 -0.83581 -0.82561 -0.79787 -0.79157 Alpha occ. eigenvalues -- -0.78973 -0.77085 -0.75366 -0.69644 -0.68090 Alpha occ. eigenvalues -- -0.66271 -0.66133 -0.65922 -0.64784 -0.62863 Alpha occ. eigenvalues -- -0.62156 -0.60934 -0.58712 -0.58006 -0.56697 Alpha occ. eigenvalues -- -0.56173 -0.55670 -0.53961 -0.53620 -0.51704 Alpha occ. eigenvalues -- -0.51351 -0.50392 -0.49662 -0.49302 -0.48635 Alpha occ. eigenvalues -- -0.48285 -0.47498 -0.46640 -0.46364 -0.45780 Alpha occ. eigenvalues -- -0.45433 -0.45104 -0.44865 -0.44640 -0.44122 Alpha occ. eigenvalues -- -0.43029 -0.41964 -0.41849 -0.40702 -0.40455 Alpha occ. eigenvalues -- -0.39265 -0.39064 -0.38635 -0.38211 -0.37824 Alpha occ. eigenvalues -- -0.37595 -0.37469 -0.37269 -0.36857 -0.36040 Alpha occ. eigenvalues -- -0.35082 -0.34050 -0.31923 -0.31237 -0.30875 Alpha occ. eigenvalues -- -0.30488 -0.29712 -0.29047 -0.28630 -0.28420 Alpha occ. eigenvalues -- -0.27597 -0.26136 -0.24066 Alpha virt. eigenvalues -- -0.06344 -0.02814 -0.01319 -0.01121 -0.00252 Alpha virt. eigenvalues -- 0.00169 0.01825 0.03540 0.04012 0.04735 Alpha virt. eigenvalues -- 0.08713 0.09226 0.10520 0.11146 0.11300 Alpha virt. eigenvalues -- 0.12859 0.13314 0.13498 0.14372 0.15100 Alpha virt. eigenvalues -- 0.15327 0.15567 0.16043 0.16230 0.17208 Alpha virt. eigenvalues -- 0.17649 0.18001 0.18175 0.18794 0.18982 Alpha virt. eigenvalues -- 0.19429 0.20441 0.20677 0.21339 0.21876 Alpha virt. eigenvalues -- 0.22295 0.22643 0.23324 0.24147 0.24862 Alpha virt. eigenvalues -- 0.25564 0.25976 0.26626 0.27379 0.27999 Alpha virt. eigenvalues -- 0.29460 0.30602 0.30705 0.31375 0.32793 Alpha virt. eigenvalues -- 0.33629 0.33968 0.34967 0.35948 0.37340 Alpha virt. eigenvalues -- 0.38245 0.38857 0.39552 0.40799 0.41064 Alpha virt. eigenvalues -- 0.44070 0.44365 0.45479 0.45930 0.48886 Alpha virt. eigenvalues -- 0.49452 0.50672 0.50991 0.51626 0.52521 Alpha virt. eigenvalues -- 0.52673 0.53287 0.53402 0.53966 0.54720 Alpha virt. eigenvalues -- 0.54950 0.55147 0.55506 0.55713 0.56928 Alpha virt. eigenvalues -- 0.57672 0.58062 0.58310 0.59069 0.59154 Alpha virt. eigenvalues -- 0.59591 0.59816 0.60032 0.60466 0.60930 Alpha virt. eigenvalues -- 0.61542 0.61870 0.62692 0.62853 0.63628 Alpha virt. eigenvalues -- 0.64351 0.65566 0.65827 0.66244 0.66442 Alpha virt. eigenvalues -- 0.66577 0.66844 0.67212 0.67324 0.68501 Alpha virt. eigenvalues -- 0.69403 0.70775 0.71861 0.72157 0.73375 Alpha virt. eigenvalues -- 0.73530 0.74599 0.75292 0.75528 0.76644 Alpha virt. eigenvalues -- 0.77646 0.78282 0.79039 0.79200 0.79794 Alpha virt. eigenvalues -- 0.79970 0.80640 0.80827 0.81475 0.81553 Alpha virt. eigenvalues -- 0.82709 0.82947 0.83457 0.83820 0.84525 Alpha virt. eigenvalues -- 0.84774 0.85045 0.85371 0.86512 0.87106 Alpha virt. eigenvalues -- 0.87768 0.87899 0.88612 0.88760 0.89430 Alpha virt. eigenvalues -- 0.89828 0.90593 0.91101 0.91456 0.92371 Alpha virt. eigenvalues -- 0.93292 0.94176 0.94973 0.95853 0.96226 Alpha virt. eigenvalues -- 0.96451 0.96829 0.98339 0.98785 0.99602 Alpha virt. eigenvalues -- 1.00221 1.00701 1.01311 1.02550 1.03597 Alpha virt. eigenvalues -- 1.04640 1.05736 1.06212 1.08066 1.10194 Alpha virt. eigenvalues -- 1.11144 1.12619 1.13545 1.14372 1.14836 Alpha virt. eigenvalues -- 1.15795 1.16559 1.17450 1.17977 1.18597 Alpha virt. eigenvalues -- 1.19419 1.19966 1.21887 1.22747 1.22929 Alpha virt. eigenvalues -- 1.23600 1.24038 1.26038 1.26833 1.28594 Alpha virt. eigenvalues -- 1.29019 1.29420 1.31064 1.31632 1.31971 Alpha virt. eigenvalues -- 1.33399 1.34065 1.34793 1.35707 1.36609 Alpha virt. eigenvalues -- 1.36981 1.37768 1.37900 1.38287 1.38390 Alpha virt. eigenvalues -- 1.38862 1.39765 1.40042 1.40809 1.42147 Alpha virt. eigenvalues -- 1.43587 1.43797 1.44256 1.45192 1.46138 Alpha virt. eigenvalues -- 1.47518 1.48176 1.49323 1.50145 1.50568 Alpha virt. eigenvalues -- 1.52199 1.52559 1.52635 1.53980 1.54970 Alpha virt. eigenvalues -- 1.57688 1.59103 1.60895 1.63216 1.63958 Alpha virt. eigenvalues -- 1.65336 1.66666 1.68686 1.69544 1.71254 Alpha virt. eigenvalues -- 1.72696 1.74261 1.75568 1.75837 1.76288 Alpha virt. eigenvalues -- 1.77110 1.77657 1.77909 1.78866 1.80572 Alpha virt. eigenvalues -- 1.80935 1.81222 1.81779 1.82199 1.82462 Alpha virt. eigenvalues -- 1.82740 1.83863 1.85589 1.86391 1.86983 Alpha virt. eigenvalues -- 1.87943 1.89124 1.90172 1.90844 1.91834 Alpha virt. eigenvalues -- 1.92313 1.92757 1.93338 1.93770 1.94051 Alpha virt. eigenvalues -- 1.94201 1.94915 1.96017 1.96639 1.97265 Alpha virt. eigenvalues -- 1.97465 1.98554 1.98848 1.99055 2.00975 Alpha virt. eigenvalues -- 2.01407 2.01727 2.03668 2.04625 2.06022 Alpha virt. eigenvalues -- 2.06055 2.06909 2.07085 2.07324 2.09143 Alpha virt. eigenvalues -- 2.09192 2.10681 2.11534 2.12339 2.13174 Alpha virt. eigenvalues -- 2.13401 2.13791 2.15263 2.16131 2.17211 Alpha virt. eigenvalues -- 2.18466 2.19314 2.20963 2.22309 2.23030 Alpha virt. eigenvalues -- 2.23804 2.25006 2.25445 2.26908 2.27036 Alpha virt. eigenvalues -- 2.27533 2.28261 2.28811 2.29357 2.30460 Alpha virt. eigenvalues -- 2.30893 2.31847 2.31925 2.33047 2.34241 Alpha virt. eigenvalues -- 2.35617 2.36057 2.37063 2.38026 2.38977 Alpha virt. eigenvalues -- 2.39671 2.40877 2.40942 2.41808 2.42208 Alpha virt. eigenvalues -- 2.43004 2.44784 2.46236 2.46611 2.47939 Alpha virt. eigenvalues -- 2.48820 2.49940 2.50147 2.50940 2.51183 Alpha virt. eigenvalues -- 2.51831 2.53698 2.54733 2.55281 2.56770 Alpha virt. eigenvalues -- 2.57990 2.58189 2.58858 2.59340 2.59765 Alpha virt. eigenvalues -- 2.60148 2.60222 2.61249 2.62145 2.62305 Alpha virt. eigenvalues -- 2.62632 2.65120 2.65681 2.66821 2.67278 Alpha virt. eigenvalues -- 2.68945 2.69298 2.69669 2.70071 2.71225 Alpha virt. eigenvalues -- 2.72960 2.74101 2.76157 2.77070 2.77386 Alpha virt. eigenvalues -- 2.78430 2.79639 2.80600 2.81573 2.83443 Alpha virt. eigenvalues -- 2.84412 2.84556 2.85445 2.88133 2.90029 Alpha virt. eigenvalues -- 2.91153 2.92609 2.92787 2.95233 2.95532 Alpha virt. eigenvalues -- 2.97857 2.99414 3.02747 3.05658 3.06586 Alpha virt. eigenvalues -- 3.07004 3.08390 3.10288 3.12014 3.14369 Alpha virt. eigenvalues -- 3.15372 3.19684 3.20306 3.20978 3.21364 Alpha virt. eigenvalues -- 3.25500 3.27327 3.28119 3.32381 3.33515 Alpha virt. eigenvalues -- 3.37444 3.38070 3.40704 3.42034 3.47302 Alpha virt. eigenvalues -- 3.48615 3.49403 3.49777 3.51698 3.53776 Alpha virt. eigenvalues -- 3.56090 3.57902 3.58930 3.80044 3.81375 Alpha virt. eigenvalues -- 3.85661 3.98822 4.04687 4.07817 4.09484 Alpha virt. eigenvalues -- 4.10537 4.12171 4.16162 4.16857 4.17618 Alpha virt. eigenvalues -- 4.19492 4.20826 4.24616 4.30654 4.34188 Alpha virt. eigenvalues -- 4.38214 4.39134 4.43493 4.44728 4.45249 Alpha virt. eigenvalues -- 4.45989 4.50434 4.54745 4.61417 4.66068 Alpha virt. eigenvalues -- 4.66363 4.78006 4.88993 4.93093 5.33595 Alpha virt. eigenvalues -- 5.73777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.325496 -0.000069 -0.000000 0.000016 0.000020 -0.083914 2 F -0.000069 9.099478 -0.000001 0.000014 -0.000430 -0.000001 3 F -0.000000 -0.000001 9.085862 0.000000 -0.000000 -0.000000 4 O 0.000016 0.000014 0.000000 8.234123 -0.005564 0.003511 5 N 0.000020 -0.000430 -0.000000 -0.005564 6.767939 0.000006 6 N -0.083914 -0.000001 -0.000000 0.003511 0.000006 6.900591 7 N -0.000001 -0.000003 -0.000000 -0.019367 0.258772 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000018 -0.075727 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002112 0.001055 0.000000 0.224915 -0.036655 -0.003322 11 C -0.064948 -0.006721 -0.000000 -0.064969 0.003813 -0.063551 12 C 0.002620 -0.003757 -0.000000 -0.044660 0.226350 -0.003244 13 C -0.000207 -0.059545 0.000020 -0.056156 -0.009749 0.000019 14 C 0.003327 0.000092 -0.000000 -0.003141 -0.000083 -0.006267 15 C 0.297968 -0.000001 0.000000 -0.003293 0.000320 0.440747 16 C -0.000061 0.273381 0.003384 0.003083 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-0.000001 34 H -0.000000 0.001874 -0.020257 0.506156 -0.000001 -0.000002 35 H -0.000000 0.004398 0.000016 -0.000001 0.530819 -0.025749 36 H -0.000000 -0.002893 -0.000001 -0.000002 -0.025749 0.550256 37 H 0.000000 -0.004324 -0.000001 -0.000007 -0.027040 -0.026358 38 H 0.000000 -0.000181 0.000431 0.000096 -0.000146 -0.000050 39 H -0.000000 -0.000020 -0.000020 -0.000040 0.000044 0.000011 40 H 0.000000 0.000004 -0.000000 -0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 42 H 0.000000 -0.000003 -0.000047 0.001573 -0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000004 -0.000000 -0.000000 45 H -0.000196 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000180 0.000000 0.000010 -0.000000 0.000210 -0.000000 47 H -0.005079 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.005241 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.001077 0.000011 0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000420 0.000001 0.000270 3 F 0.000000 0.000000 -0.000022 -0.001603 -0.000956 0.000000 4 O 0.000186 0.286967 0.020296 0.000000 0.000004 0.000001 5 N 0.000001 -0.008805 0.000057 0.000000 -0.000001 -0.040432 6 N -0.000303 0.000028 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.057440 0.000075 0.000000 -0.000001 0.002766 8 N 0.000000 0.000340 -0.000001 0.000000 0.000000 -0.028824 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004763 -0.029100 -0.012653 -0.000078 -0.000091 -0.000026 11 C -0.031700 0.006215 -0.000016 0.000002 0.000001 0.000007 12 C -0.000064 -0.008637 0.000531 0.000001 0.000001 0.001525 13 C 0.000021 -0.000211 -0.037756 0.005035 0.003553 0.000059 14 C 0.386722 -0.000030 0.000352 0.000000 -0.000001 -0.000000 15 C -0.002474 -0.000007 -0.000024 -0.000000 -0.000000 0.000000 16 C 0.000046 0.000024 0.004810 -0.028904 0.000257 0.000132 17 C 0.000006 0.000514 0.371303 -0.000183 -0.029869 0.000001 18 C -0.000068 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000152 0.364265 0.005325 -0.000009 20 C 0.000002 -0.000053 -0.027416 0.005183 0.374787 0.000002 21 C 0.000000 0.001244 -0.000000 0.000001 -0.000000 0.394016 22 C -0.000063 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002860 -0.028785 -0.034769 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000387 0.000017 -0.000000 0.000000 0.005487 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.004324 -0.000181 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000001 0.000431 -0.000020 -0.000000 -0.000000 -0.000047 34 H -0.000007 0.000096 -0.000040 -0.000000 0.000000 0.001573 35 H -0.027040 -0.000146 0.000044 0.000000 -0.000000 -0.000000 36 H -0.026358 -0.000050 0.000011 -0.000001 -0.000003 -0.000000 37 H 0.551723 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343005 -0.000159 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000159 0.518131 0.000010 -0.004261 0.000000 40 H 0.000000 -0.000000 0.000010 0.503689 -0.000106 0.000003 41 H 0.000000 0.000001 -0.004261 -0.000106 0.517616 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.461404 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000034 -0.000002 -0.000000 -0.000000 -0.000095 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.028764 0.000000 -0.000024 0.000126 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000197 -0.000000 -0.000000 5 N 0.000000 0.004928 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003855 -0.000000 0.000017 0.017687 0.000001 -0.000003 7 N 0.000000 -0.046860 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039761 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000519 0.000512 10 C 0.000001 0.000002 0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000064 0.000000 0.000000 12 C 0.000000 -0.000126 0.000000 -0.000000 0.000000 -0.000000 13 C -0.000000 0.000004 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000012 -0.000000 -0.000000 15 C 0.002458 -0.000000 0.000001 -0.000429 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 0.000000 0.000000 18 C -0.005010 0.000000 -0.010311 -0.010662 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005870 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364073 -0.000000 0.004380 0.000678 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005844 0.000000 -0.033775 -0.040918 0.002631 0.002861 25 C 0.000000 0.405188 0.000000 -0.000000 0.000000 0.000000 26 C 0.002360 -0.000000 0.375212 0.004400 -0.026967 0.000451 27 C -0.000186 0.000000 0.004421 0.377213 0.000526 -0.027302 28 C 0.000084 0.000000 -0.031824 0.000422 0.380772 0.003767 29 C 0.000002 -0.000000 0.000484 -0.033448 0.003683 0.381403 30 C 0.000000 -0.000000 0.003428 0.003618 -0.039410 -0.040310 31 C 0.000000 0.000000 -0.000196 -0.000180 -0.005079 -0.005241 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000010 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000210 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000095 -0.000000 -0.000000 0.000000 0.000000 43 H 0.457945 -0.000000 0.002384 -0.000009 -0.000001 0.000000 44 H -0.000000 0.492637 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002384 -0.000000 0.527387 -0.000128 -0.004157 0.000014 46 H -0.000009 -0.000000 -0.000128 0.517089 0.000014 -0.004173 47 H -0.000001 -0.000000 -0.004157 0.000014 0.511852 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004173 -0.000128 0.513606 Mulliken charges: 1 1 S 0.316499 2 F -0.298929 3 F -0.298052 4 O -0.583250 5 N -0.290610 6 N -0.468636 7 N -0.328096 8 N -0.518656 9 N -0.535074 10 C 0.213283 11 C -0.153189 12 C -0.112683 13 C -0.017054 14 C -0.383798 15 C 0.032126 16 C 0.343055 17 C -0.152730 18 C 0.255017 19 C -0.242636 20 C -0.193930 21 C 0.279143 22 C -0.395093 23 C 0.361112 24 C 0.047295 25 C 0.209069 26 C -0.157575 27 C -0.147876 28 C -0.117754 29 C -0.111101 30 C 0.028714 31 C 0.278976 32 H 0.166665 33 H 0.199363 34 H 0.186510 35 H 0.161429 36 H 0.146218 37 H 0.147845 38 H 0.351495 39 H 0.163754 40 H 0.181888 41 H 0.168512 42 H 0.202209 43 H 0.206694 44 H 0.178230 45 H 0.162690 46 H 0.168333 47 H 0.175903 48 H 0.174695 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316499 2 F -0.298929 3 F -0.298052 4 O -0.231755 5 N -0.290610 6 N -0.468636 7 N -0.328096 8 N -0.518656 9 N -0.535074 10 C 0.213283 11 C 0.013475 12 C 0.273190 13 C -0.017054 14 C 0.071695 15 C 0.032126 16 C 0.343055 17 C 0.011023 18 C 0.255017 19 C -0.060748 20 C -0.025418 21 C 0.481353 22 C -0.188398 23 C 0.361112 24 C 0.047295 25 C 0.387299 26 C 0.005114 27 C 0.020457 28 C 0.058149 29 C 0.063594 30 C 0.028714 31 C 0.278976 Electronic spatial extent (au): = 17423.9500 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4493 Y= -3.3138 Z= 5.6046 Tot= 8.4904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.7919 YY= -190.3362 ZZ= -164.6901 XY= -4.0323 XZ= 26.2314 YZ= -6.0223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5192 YY= 11.9365 ZZ= 37.5826 XY= -4.0323 XZ= 26.2314 YZ= -6.0223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -634.1974 YYY= 10.7351 ZZZ= -34.1854 XYY= 11.2087 XXY= -135.0248 XXZ= 231.8264 XZZ= -26.5316 YZZ= 14.8007 YYZ= -37.0527 XYZ= 27.4428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25740.1406 YYYY= -2955.9196 ZZZZ= -1933.4550 XXXY= -595.7704 XXXZ= 1725.9914 YYYX= 390.0046 YYYZ= 10.1252 ZZZX= 56.3205 ZZZY= 122.2219 XXYY= -3889.6172 XXZZ= -3374.8255 YYZZ= -812.4289 XXYZ= 81.4060 YYXZ= 63.9133 ZZXY= -39.4056 N-N= 3.094336578649D+03 E-N=-1.038833130867D+04 KE= 1.781205003551D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\25-Jun-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0.750766 7288,-1.7003812116,2.5609384645\F,-3.5643253166,-1.1378387789,1.727454 3426\F,-6.9985279615,-1.093278466,-1.4448799906\O,-0.8649476521,0.2978 7013,-1.2492050603\N,-2.1368006615,2.0318677631,0.7436724905\N,1.55125 79819,-1.0195781461,0.2265395232\N,-1.8348238681,2.7405099705,-0.36446 17071\N,-3.516751468,3.7295869447,0.7613098809\N,8.6608259461,0.908473 8471,-1.6784022194\C,-1.5551563913,-0.20646577,-0.1348678066\C,-0.8839 055194,-1.5596162713,0.2548006438\C,-1.4349609201,0.7987173298,1.03332 02016\C,-3.0300232143,-0.4504093979,-0.4763186643\C,-0.8013668567,-2.5 036544098,-0.9458383589\C,0.4799286977,-1.3811431065,0.8648658047\C,-3 .9623428675,-0.8998442338,0.459273209\C,-3.5078510729,-0.2311328274,-1 .7698185622\C,2.651183236,-0.9650223589,1.052422076\C,-5.2969052059,-1 .1234413382,0.1658074245\C,-4.8388537278,-0.4415891534,-2.1155232296\C ,-3.1410840525,2.6320263296,1.398641486\C,2.4022991954,-1.3034058118,2 .3595454645\C,-5.7122792057,-0.8847377567,-1.1353170575\C,3.9481762895 ,-0.5665620062,0.4876976667\C,-2.6922398249,3.7463202848,-0.3107747112 \C,5.1103975941,-0.5148237631,1.2718017255\C,4.0350915599,-0.227190215 ,-0.8702091897\C,6.3227268939,-0.1365203198,0.7207675174\C,5.242555547 1,0.1526159436,-1.433092525\C,6.3958047424,0.2001197724,-0.6386723424\ C,7.6444066168,0.5906322445,-1.2118464959\H,-1.5249704797,-2.012024860 7,1.0176382644\H,-0.3779212566,1.0300037632,1.1880954587\H,-1.85131289 38,0.3917080852,1.954717428\H,-0.1466538,-2.0857630969,-1.7120047234\H ,-1.7923925061,-2.6643543074,-1.3778976783\H,-0.4008930024,-3.47158291 88,-0.633698868\H,-1.0672677737,1.251640388,-1.3047478672\H,-2.8018049 942,0.1073954147,-2.5196893775\H,-5.9838905413,-1.471255529,0.92799003 82\H,-5.1973348382,-0.268237982,-3.123869819\H,-3.55369396,2.245533232 8,2.3202596441\H,3.0848938445,-1.3432134683,3.1963367962\H,-2.71371767 1,4.514657793,-1.0715462868\H,5.0748391684,-0.7729150002,2.3249458916\ H,3.137524296,-0.2657803158,-1.4769123602\H,7.2152106485,-0.1003480814 ,1.3361875815\H,5.298707517,0.4132476661,-2.4846601227\\Version=ES64L- G16RevA.03\HF=-1793.7510711\RMSD=1.577e-09\RMSF=1.524e-06\Dipole=-2.14 39062,-1.3037561,2.2050251\Quadrupole=-36.816294,8.8745278,27.9417662, -2.9979055,19.502401,-4.4774524\PG=C01 [X(C22H17F2N5O1S1)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 10 hours 38 minutes 30.9 seconds. Elapsed time: 0 days 2 hours 39 minutes 49.3 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 25 21:06:18 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d,p) Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-13,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-8364.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7507667288,-1.7003812116,2.5609384645 F,0,-3.5643253166,-1.1378387789,1.7274543426 F,0,-6.9985279615,-1.093278466,-1.4448799906 O,0,-0.8649476521,0.29787013,-1.2492050603 N,0,-2.1368006615,2.0318677631,0.7436724905 N,0,1.5512579819,-1.0195781461,0.2265395232 N,0,-1.8348238681,2.7405099705,-0.3644617071 N,0,-3.516751468,3.7295869447,0.7613098809 N,0,8.6608259461,0.9084738471,-1.6784022194 C,0,-1.5551563913,-0.20646577,-0.1348678066 C,0,-0.8839055194,-1.5596162713,0.2548006438 C,0,-1.4349609201,0.7987173298,1.0333202016 C,0,-3.0300232143,-0.4504093979,-0.4763186643 C,0,-0.8013668567,-2.5036544098,-0.9458383589 C,0,0.4799286977,-1.3811431065,0.8648658047 C,0,-3.9623428675,-0.8998442338,0.459273209 C,0,-3.5078510729,-0.2311328274,-1.7698185622 C,0,2.651183236,-0.9650223589,1.052422076 C,0,-5.2969052059,-1.1234413382,0.1658074245 C,0,-4.8388537278,-0.4415891534,-2.1155232296 C,0,-3.1410840525,2.6320263296,1.398641486 C,0,2.4022991954,-1.3034058118,2.3595454645 C,0,-5.7122792057,-0.8847377567,-1.1353170575 C,0,3.9481762895,-0.5665620062,0.4876976667 C,0,-2.6922398249,3.7463202848,-0.3107747112 C,0,5.1103975941,-0.5148237631,1.2718017255 C,0,4.0350915599,-0.227190215,-0.8702091897 C,0,6.3227268939,-0.1365203198,0.7207675174 C,0,5.2425555471,0.1526159436,-1.433092525 C,0,6.3958047424,0.2001197724,-0.6386723424 C,0,7.6444066168,0.5906322445,-1.2118464959 H,0,-1.5249704797,-2.0120248607,1.0176382644 H,0,-0.3779212566,1.0300037632,1.1880954587 H,0,-1.8513128938,0.3917080852,1.954717428 H,0,-0.1466538,-2.0857630969,-1.7120047234 H,0,-1.7923925061,-2.6643543074,-1.3778976783 H,0,-0.4008930024,-3.4715829188,-0.633698868 H,0,-1.0672677737,1.251640388,-1.3047478672 H,0,-2.8018049942,0.1073954147,-2.5196893775 H,0,-5.9838905413,-1.471255529,0.9279900382 H,0,-5.1973348382,-0.268237982,-3.123869819 H,0,-3.55369396,2.2455332328,2.3202596441 H,0,3.0848938445,-1.3432134683,3.1963367962 H,0,-2.713717671,4.514657793,-1.0715462868 H,0,5.0748391684,-0.7729150002,2.3249458916 H,0,3.137524296,-0.2657803158,-1.4769123602 H,0,7.2152106485,-0.1003480814,1.3361875815 H,0,5.298707517,0.4132476661,-2.4846601227 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.747 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7105 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3503 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3393 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4045 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9766 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3496 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4481 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3408 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2984 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3766 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3228 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3236 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3526 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1627 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5599 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5458 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5334 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5296 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5047 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0943 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0931 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3952 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3963 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.093 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3846 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3912 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0842 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.373 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4697 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3865 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0834 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3857 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0841 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0812 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0806 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4029 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4024 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3844 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0849 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3853 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0841 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4024 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0847 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4012 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0848 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4283 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.5972 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.0991 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1934 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.4913 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.2752 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.0473 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7621 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6445 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.3507 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.1406 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.679 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9884 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.36 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.2743 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.2549 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.8559 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.2996 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0324 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.8829 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.3002 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.4007 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.4704 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.5738 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6505 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4893 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.191 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.0011 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.6944 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.3042 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.3172 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.6164 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.009 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8342 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6551 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3546 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.5942 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.8288 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.5607 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.3146 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.0454 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.64 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2672 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.835 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8961 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6189 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.037 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.3441 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.3768 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9235 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6996 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4025 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.554 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0435 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3979 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.835 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.7655 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.1406 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.6758 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1833 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5421 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4492 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0087 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7577 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.4973 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.7449 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7019 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6375 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6599 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.869 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4389 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6921 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9181 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8148 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.267 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8065 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2529 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9405 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7564 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3213 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9223 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.905 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.0124 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.0826 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9982 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0027 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4047 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 179.0158 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2225 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.9635 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -161.0476 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.8699 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 79.6675 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 177.9292 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.0042 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.4128 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.1276 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.8817 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 121.0231 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -119.4365 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -1.4458 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.3003 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8769 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -177.9494 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 2.4739 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4649 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.9988 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2925 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.7773 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.296 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9819 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.446 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.998 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4697 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8145 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.9638 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.2878 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.3583 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.5959 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.3443 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.0096 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.1634 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.585 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.2311 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 66.8394 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -52.5941 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -172.9743 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -175.6346 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 64.9318 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -55.4484 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -54.943 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -174.3765 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 65.2433 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.3788 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.8461 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.5553 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.2197 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.512 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.713 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.5683 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9022 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5752 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.2649 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.2647 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.5917 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.6033 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.9263 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.7467 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 109.8501 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -71.7145 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -125.2303 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.2051 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.9124 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.523 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.1055 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9475 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6787 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2682 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.9899 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4862 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2206 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3034 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8283 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1725 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1198 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8794 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0319 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9578 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4826 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4433 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.0167 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.8103 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.9075 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.1139 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -178.8447 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 1.1675 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 1.0765 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -178.9113 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.993 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0889 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0062 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.912 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9518 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1308 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1211 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.7963 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.983 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.0936 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.0049 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.9185 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.9975 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.0512 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.0094 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.937 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0169 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9762 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.9078 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.0515 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0113 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9943 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9343 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0487 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0149 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9802 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.9743 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0208 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0009 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9942 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9821 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0227 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750767 -1.700381 2.560938 2 9 0 -3.564325 -1.137839 1.727454 3 9 0 -6.998528 -1.093278 -1.444880 4 8 0 -0.864948 0.297870 -1.249205 5 7 0 -2.136801 2.031868 0.743672 6 7 0 1.551258 -1.019578 0.226540 7 7 0 -1.834824 2.740510 -0.364462 8 7 0 -3.516751 3.729587 0.761310 9 7 0 8.660826 0.908474 -1.678402 10 6 0 -1.555156 -0.206466 -0.134868 11 6 0 -0.883906 -1.559616 0.254801 12 6 0 -1.434961 0.798717 1.033320 13 6 0 -3.030023 -0.450409 -0.476319 14 6 0 -0.801367 -2.503654 -0.945838 15 6 0 0.479929 -1.381143 0.864866 16 6 0 -3.962343 -0.899844 0.459273 17 6 0 -3.507851 -0.231133 -1.769819 18 6 0 2.651183 -0.965022 1.052422 19 6 0 -5.296905 -1.123441 0.165807 20 6 0 -4.838854 -0.441589 -2.115523 21 6 0 -3.141084 2.632026 1.398641 22 6 0 2.402299 -1.303406 2.359545 23 6 0 -5.712279 -0.884738 -1.135317 24 6 0 3.948176 -0.566562 0.487698 25 6 0 -2.692240 3.746320 -0.310775 26 6 0 5.110398 -0.514824 1.271802 27 6 0 4.035092 -0.227190 -0.870209 28 6 0 6.322727 -0.136520 0.720768 29 6 0 5.242556 0.152616 -1.433093 30 6 0 6.395805 0.200120 -0.638672 31 6 0 7.644407 0.590632 -1.211846 32 1 0 -1.524970 -2.012025 1.017638 33 1 0 -0.377921 1.030004 1.188095 34 1 0 -1.851313 0.391708 1.954717 35 1 0 -0.146654 -2.085763 -1.712005 36 1 0 -1.792393 -2.664354 -1.377898 37 1 0 -0.400893 -3.471583 -0.633699 38 1 0 -1.067268 1.251640 -1.304748 39 1 0 -2.801805 0.107395 -2.519689 40 1 0 -5.983891 -1.471256 0.927990 41 1 0 -5.197335 -0.268238 -3.123870 42 1 0 -3.553694 2.245533 2.320260 43 1 0 3.084894 -1.343213 3.196337 44 1 0 -2.713718 4.514658 -1.071546 45 1 0 5.074839 -0.772915 2.324946 46 1 0 3.137524 -0.265780 -1.476912 47 1 0 7.215211 -0.100348 1.336188 48 1 0 5.298708 0.413248 -2.484660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430708 0.000000 3 F 8.744525 4.675408 0.000000 4 O 4.595730 4.267130 6.292407 0.000000 5 N 5.056697 3.612851 6.180024 2.931880 0.000000 6 N 2.560019 5.332534 8.711941 3.122746 4.814616 7 N 5.913101 4.733802 6.521432 2.773071 1.349565 8 N 7.136871 4.962613 6.344294 4.780263 2.187882 9 N 9.345971 12.854633 15.788506 9.554968 11.122823 10 C 3.849212 2.893520 5.668586 1.404454 2.473920 11 C 2.830237 3.087273 6.363568 2.390115 3.835036 12 C 3.654657 2.960788 6.377649 2.405345 1.448149 13 C 5.008167 2.369526 4.135266 2.417608 2.906531 14 C 3.918144 4.079937 6.375187 2.818619 5.020836 15 C 1.746977 4.142372 7.832312 3.016136 4.302395 16 C 5.222189 1.350312 3.589100 3.734605 3.465317 17 C 6.248998 3.613340 3.610222 2.745145 3.649464 18 C 2.535342 6.254445 9.968445 4.388116 5.656984 19 C 6.530226 2.332548 2.343234 4.864631 4.502906 20 C 7.395790 4.108243 2.353435 4.133913 4.646943 21 C 5.938619 3.807773 6.069875 4.200021 1.340806 22 C 1.710470 6.002296 10.143636 5.124653 5.859908 23 C 7.489896 3.587928 1.339311 4.990807 4.982092 24 C 3.975840 7.635511 11.128460 5.189435 6.621503 25 C 7.054615 5.363760 6.576627 4.013908 2.087994 26 C 4.698276 8.708994 12.423407 6.536107 7.699769 27 C 4.972912 8.082591 11.082469 4.942642 6.767585 28 C 6.072778 9.988486 13.530013 7.465397 8.733043 29 C 6.289837 9.445395 12.304329 6.111997 7.919898 30 C 6.761351 10.324383 13.480764 7.287032 8.835810 31 C 8.185653 11.715920 14.741282 8.514471 10.078355 32 H 2.767287 2.329594 6.071896 3.303002 4.099081 33 H 3.257858 3.891480 7.434603 2.591071 2.072414 34 H 3.393399 2.307720 6.344783 3.353631 2.058703 35 H 4.383141 4.940538 6.928532 2.532161 5.190946 36 H 4.786578 3.887571 5.438438 3.106685 5.164705 37 H 3.830037 4.585707 7.059967 3.847463 5.932832 38 H 5.192611 4.597734 6.379509 0.976574 2.438992 39 H 6.457678 4.491133 4.495477 2.324183 3.846473 40 H 6.933587 2.569943 2.608231 5.837256 5.206337 41 H 8.351526 5.192136 2.596920 4.754411 5.441989 42 H 5.844360 3.434929 6.098428 4.874816 2.130462 43 H 2.445291 6.812629 11.103097 6.169055 6.683774 44 H 7.989012 6.364641 7.067385 4.607690 3.129233 45 H 4.428712 8.667487 12.652289 7.014428 7.897783 46 H 4.904990 7.479521 10.169825 4.048374 6.166740 47 H 6.771200 10.836414 14.517252 8.493044 9.610283 48 H 7.114018 9.934844 12.432730 6.287313 8.266126 6 7 8 9 10 6 N 0.000000 7 N 5.094418 0.000000 8 N 6.966008 2.252669 0.000000 9 N 7.608689 10.735058 12.735944 0.000000 10 C 3.231343 2.969106 4.488151 10.391914 0.000000 11 C 2.494486 4.447338 5.929933 10.046424 1.559947 12 C 3.588119 2.425746 3.605251 10.454205 1.545802 13 C 4.669700 3.409249 4.386456 11.830787 1.533404 14 C 3.018575 5.376550 7.010062 10.085255 2.550088 15 C 1.298436 4.884399 6.488739 8.867787 2.553606 16 C 5.519809 4.296167 4.660623 12.929968 2.574553 17 C 5.495605 3.688456 4.700425 12.222265 2.546898 18 C 1.376551 5.988555 7.756773 6.861720 4.436030 19 C 6.849220 5.215104 5.203408 14.224909 3.864186 20 C 6.830290 4.713403 5.236682 13.574060 3.841998 21 C 6.060207 2.196956 1.323615 12.317626 3.594976 22 C 2.313989 6.459619 7.932246 7.769594 4.804876 23 C 7.391333 5.363888 5.450645 14.494713 4.329275 24 C 2.453293 6.716099 8.617245 5.392290 5.550129 25 C 6.403887 1.322762 1.352577 11.782015 4.116846 26 C 3.743638 7.842873 9.628257 4.830634 6.819341 27 C 2.828456 6.596888 8.680338 4.831183 5.638442 28 C 4.877599 8.717836 10.571838 3.509236 7.924522 29 C 4.213561 7.611075 9.712651 3.509426 6.929878 30 C 5.070097 8.618122 10.614889 2.590970 7.977275 31 C 6.464379 9.756836 11.760860 1.162672 9.296623 32 H 3.327757 4.959112 6.082680 10.933819 2.142248 33 H 2.974409 2.731086 4.161989 9.483171 2.159854 34 H 4.068884 3.300869 3.916547 11.134257 2.193601 35 H 2.788836 5.287599 7.161923 9.302596 2.828957 36 H 4.057032 5.499219 6.959318 11.051026 2.764529 37 H 3.250112 6.381124 7.969408 10.118846 3.498878 38 H 3.789453 1.920941 4.050776 9.741313 1.932027 39 H 5.268871 3.537422 4.939269 11.521345 2.709246 40 H 7.581194 6.051789 5.758760 15.064001 4.726843 41 H 7.571873 5.288986 5.822507 13.982941 4.712050 42 H 6.411330 3.226026 2.152697 12.921746 4.004261 43 H 3.358046 7.318450 8.674352 7.741072 5.824018 44 H 7.106533 2.102385 2.149549 11.947932 4.950620 45 H 4.108501 8.204908 9.825116 5.631444 7.094250 46 H 2.446671 5.916044 8.077870 5.650339 4.881173 47 H 5.844370 9.636691 11.409378 3.492174 8.893515 48 H 4.842207 7.797350 9.962266 3.492727 7.271934 11 12 13 14 15 11 C 0.000000 12 C 2.543913 0.000000 13 C 2.524024 2.526569 0.000000 14 C 1.529560 3.901816 3.066459 0.000000 15 C 1.504685 2.906367 3.871021 2.486041 0.000000 16 C 3.154978 3.098758 1.395186 3.812914 4.486639 17 C 3.570580 3.635251 1.396261 3.628823 4.915941 18 C 3.672410 4.450586 5.905758 4.275574 2.218711 19 C 4.435396 4.400214 2.450317 4.832247 5.824680 20 C 4.744474 4.800006 2.441093 4.682048 6.168868 21 C 4.896233 2.530877 3.609601 6.111144 5.431591 22 C 3.910848 4.571910 6.187072 4.757062 2.436313 23 C 5.069623 5.082564 2.795964 5.174346 6.526147 24 C 4.938564 5.580310 7.045430 5.325928 3.582533 25 C 5.634085 3.475011 4.213555 6.560556 6.142936 26 C 6.169080 6.680118 8.326255 6.619844 4.728356 27 C 5.218960 5.881954 7.079606 5.345965 4.120834 28 C 7.360562 7.820107 9.434271 7.689838 5.975629 29 C 6.581356 7.147717 8.349528 6.619833 5.505964 30 C 7.542489 8.029618 9.449644 7.694415 6.305443 31 C 8.916655 9.355158 10.750266 8.998692 7.715593 32 H 1.094330 2.812227 2.633578 2.149545 2.107361 33 H 2.798784 1.093061 3.463458 4.149665 2.579537 34 H 2.762836 1.089944 2.829922 4.230690 3.124974 35 H 2.165339 4.185304 3.537672 1.091006 2.743967 36 H 2.170599 4.234926 2.691863 1.092992 3.440939 37 H 2.162949 4.699331 4.008065 1.093021 2.718728 38 H 3.220090 2.409751 2.726844 3.781767 3.746010 39 H 3.762321 3.869117 2.130398 3.646415 4.943757 40 H 5.144982 5.084942 3.426301 5.606749 6.464756 41 H 5.629276 5.707546 3.426362 5.391238 7.027083 42 H 5.086556 2.870282 3.919590 6.387291 5.616143 43 H 4.944778 5.449367 7.188721 5.797177 3.496146 44 H 6.481066 4.458015 5.010612 7.275273 6.979222 45 H 6.356968 6.820251 8.581369 6.944299 4.859524 46 H 4.565604 5.323725 6.250913 4.561248 3.713593 47 H 8.300274 8.702041 10.410213 8.674620 6.872161 48 H 7.044256 7.607040 8.610871 6.934493 6.136757 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.640392 6.814495 0.000000 19 C 1.384621 2.782728 7.998956 0.000000 20 C 2.758232 1.391176 8.149265 2.424707 0.000000 21 C 3.745796 4.286180 6.827078 4.502331 4.967785 22 C 6.654515 7.289122 1.372960 8.007660 8.555891 23 C 2.367535 2.385224 8.645239 1.386521 1.385661 24 C 7.917588 7.797515 1.469651 9.267430 9.165385 25 C 4.877805 4.314414 7.253084 5.543103 5.040204 26 C 9.117185 9.143640 2.509690 10.483587 10.510325 27 C 8.135044 7.596400 2.481151 9.432007 8.963464 28 C 10.316671 10.141609 3.778445 11.674667 11.520351 29 C 9.456155 8.765287 3.760600 10.736156 10.121937 30 C 10.474093 9.977368 4.270778 11.794849 11.349468 31 C 11.820778 11.196405 5.699057 13.126825 12.558420 32 H 2.736695 3.856593 4.305541 3.967706 4.823359 33 H 4.135647 4.487336 3.629602 5.466151 5.742769 34 H 2.891524 4.123617 4.788249 4.167491 5.117289 35 H 4.547564 3.839355 4.089744 5.565728 4.988274 36 H 3.346248 3.002826 5.342242 4.127838 3.842617 37 H 4.526848 4.630818 4.294301 5.488526 5.574241 38 H 4.015236 2.893329 4.929170 5.068864 4.212985 39 H 3.351954 1.084163 6.606447 3.866830 2.148093 40 H 2.152408 3.866115 8.650795 1.083442 3.410908 41 H 3.842271 2.165453 8.917744 3.400480 1.084123 42 H 3.677453 4.781706 7.100393 4.362389 5.343073 43 H 7.573086 8.328488 2.219798 8.915546 9.581991 44 H 5.763619 4.862177 7.957405 6.323928 5.492766 45 H 9.228624 9.524872 2.744145 10.599898 10.867790 46 H 7.386404 6.651918 2.668895 8.635607 8.003833 47 H 11.240368 11.164606 4.653873 12.608313 12.543174 48 H 9.806019 8.858990 4.628171 11.029660 10.180234 21 22 23 24 25 21 C 0.000000 22 C 6.865862 0.000000 23 C 5.039804 8.845096 0.000000 24 C 7.830607 2.537024 9.801011 0.000000 25 C 2.089310 7.654062 5.589920 7.958243 0.000000 26 C 8.832084 3.023052 11.093304 1.402945 9.030119 27 C 8.051105 3.775654 9.773121 1.402369 7.833182 28 C 9.883728 4.406469 12.200256 2.424407 9.869658 29 C 9.189756 4.956930 11.007869 2.425298 8.782670 30 C 10.050725 5.215169 12.166728 2.801320 9.760923 31 C 11.283118 6.619812 13.438141 4.229618 10.845117 32 H 4.931957 4.210262 4.841441 5.685555 6.023764 33 H 3.200918 3.814016 6.125345 4.664193 3.870537 34 H 2.644193 4.596794 5.107317 6.058424 4.134372 35 H 6.395332 4.866905 5.722868 4.890225 6.515877 36 H 6.130235 5.780666 4.311774 6.390251 6.560886 37 H 6.992360 4.638792 5.929099 5.348933 7.579754 38 H 3.676206 5.656253 5.115560 5.627913 3.138781 39 H 4.673563 7.271863 3.372191 7.420299 4.258296 40 H 5.013979 8.509154 2.162178 9.982899 6.292265 41 H 5.752635 9.428354 2.144664 9.837316 5.505060 42 H 1.081205 6.933280 5.138005 8.218529 3.149096 43 H 7.602436 1.080620 9.816500 2.947061 8.460405 44 H 3.135087 8.473245 6.176480 8.522375 1.081470 45 H 8.941647 2.724901 11.329071 2.165048 9.364722 46 H 7.489127 4.041736 8.877996 2.146467 7.172376 47 H 10.710864 5.065444 13.184976 3.407463 10.754856 48 H 9.551602 5.899357 11.169034 3.408647 8.926947 26 27 28 29 30 26 C 0.000000 27 C 2.413965 0.000000 28 C 1.384375 2.787957 0.000000 29 C 2.789157 1.385301 2.426826 0.000000 30 C 2.411084 2.410222 1.402406 1.401194 0.000000 31 C 3.716415 3.716545 2.451649 2.451468 1.428298 32 H 6.806932 6.137092 8.074157 7.516060 8.389018 33 H 5.702205 5.029099 6.817467 6.263401 7.064641 34 H 7.053622 6.558430 8.283513 7.864947 8.647388 35 H 6.245602 4.652946 7.181282 5.842235 7.012921 36 H 7.699993 6.336962 8.754970 7.578183 8.706218 37 H 6.538171 5.500907 7.626551 6.754433 7.725058 38 H 6.922612 5.330088 7.787280 6.406106 7.566162 39 H 8.795767 7.041015 9.685925 8.117541 9.388442 40 H 11.140745 10.254815 12.380521 11.586404 12.589868 41 H 11.208572 9.503598 12.145386 10.584288 11.865768 42 H 9.153432 8.595529 10.284758 9.789891 10.579769 43 H 2.914229 4.322636 4.250660 5.322088 5.296348 44 H 9.591858 8.250581 10.320038 9.080771 10.088906 45 H 1.084891 3.404101 2.129697 3.873963 3.387444 46 H 3.392592 1.084069 3.871953 2.146656 3.396484 47 H 2.146200 3.872652 1.084702 3.409439 2.159115 48 H 3.873988 2.147868 3.409637 1.084839 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788866 0.000000 33 H 8.385136 3.255567 0.000000 34 H 10.011762 2.600490 1.779330 0.000000 35 H 8.253113 3.058782 4.262871 4.742212 0.000000 36 H 9.983771 2.497126 4.715223 4.522092 1.776190 37 H 9.031207 2.474020 4.856310 4.871205 1.774226 38 H 8.737210 4.031685 2.595879 3.460972 3.485922 39 H 10.538848 4.316820 4.524830 4.583076 3.537248 40 H 13.948504 4.492487 6.144172 4.647903 6.435878 41 H 13.011680 5.803373 6.595849 6.117470 5.550328 42 H 11.857990 4.892785 3.583970 2.543303 6.828412 43 H 6.630309 5.142459 4.653631 5.377519 5.923352 44 H 11.077382 6.955243 4.764949 5.186591 7.110946 45 H 4.579393 6.841194 5.854532 7.033136 6.729378 46 H 4.595181 5.568753 4.597791 6.090720 3.762105 47 H 2.674723 8.952472 7.678234 9.100909 8.211601 48 H 2.674663 8.044291 6.789229 8.416135 6.041027 36 37 38 39 40 36 H 0.000000 37 H 1.772490 0.000000 38 H 3.983236 4.816970 0.000000 39 H 3.163099 4.704299 2.407073 0.000000 40 H 4.930442 6.132703 6.047517 4.950182 0.000000 41 H 4.514801 6.282374 4.762005 2.498939 4.299243 42 H 6.394181 7.165992 4.506752 5.344350 4.653900 43 H 6.815934 5.599093 6.650825 8.332493 9.349045 44 H 7.244371 8.325918 3.662303 4.639918 7.107977 45 H 8.027918 6.783806 7.416130 9.289077 11.168468 46 H 5.483342 4.848564 4.473531 6.041711 9.509834 47 H 9.750759 8.558663 8.797833 10.735527 13.276381 48 H 7.808986 7.141667 6.528456 8.106360 11.937108 41 42 43 44 45 41 H 0.000000 42 H 6.217648 0.000000 43 H 10.473581 7.597201 0.000000 44 H 5.766843 4.166393 9.281884 0.000000 45 H 11.638808 9.141260 2.245984 10.007807 0.000000 46 H 8.496020 8.093060 4.796133 7.566634 4.297034 47 H 13.190587 11.065300 4.697274 11.210668 2.451771 48 H 10.537548 10.237653 6.345065 9.111389 4.958771 46 47 48 46 H 0.000000 47 H 4.956655 0.000000 48 H 2.479384 4.305304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760484 0.0623124 0.0596321 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3365786487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8364.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1443 721. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107109 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13569610D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.14D+02 1.03D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 6.65D+01 1.74D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.27D-01 1.63D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 3.94D-03 7.65D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 9.64D-06 2.38D-04. 135 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.71D-08 1.29D-05. 48 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.39D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.65D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 6.61D-15 Solved reduced A of dimension 906 with 147 vectors. Isotropic polarizability for W= 0.000000 369.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08474 -24.81502 -24.80515 -19.22956 -14.50656 Alpha occ. eigenvalues -- -14.44226 -14.41123 -14.40889 -14.40426 -10.33945 Alpha occ. eigenvalues -- -10.33559 -10.32505 -10.31550 -10.31260 -10.29497 Alpha occ. eigenvalues -- -10.29267 -10.28939 -10.28860 -10.28847 -10.27965 Alpha occ. eigenvalues -- -10.27468 -10.26758 -10.26679 -10.26599 -10.26162 Alpha occ. eigenvalues -- -10.25897 -10.25793 -10.25612 -10.25473 -10.25083 Alpha occ. eigenvalues -- -10.22725 -8.05331 -5.99023 -5.98663 -5.98407 Alpha occ. eigenvalues -- -1.27220 -1.26566 -1.13161 -1.06900 -1.00895 Alpha occ. eigenvalues -- -0.94750 -0.94276 -0.90794 -0.90672 -0.88429 Alpha occ. eigenvalues -- -0.85341 -0.83581 -0.82561 -0.79787 -0.79157 Alpha occ. eigenvalues -- -0.78973 -0.77085 -0.75366 -0.69644 -0.68090 Alpha occ. eigenvalues -- -0.66271 -0.66133 -0.65922 -0.64784 -0.62863 Alpha occ. eigenvalues -- -0.62156 -0.60934 -0.58712 -0.58006 -0.56697 Alpha occ. eigenvalues -- -0.56173 -0.55670 -0.53961 -0.53620 -0.51704 Alpha occ. eigenvalues -- -0.51351 -0.50392 -0.49662 -0.49302 -0.48635 Alpha occ. eigenvalues -- -0.48285 -0.47498 -0.46640 -0.46364 -0.45780 Alpha occ. eigenvalues -- -0.45433 -0.45104 -0.44865 -0.44640 -0.44122 Alpha occ. eigenvalues -- -0.43029 -0.41964 -0.41849 -0.40702 -0.40455 Alpha occ. eigenvalues -- -0.39265 -0.39064 -0.38635 -0.38211 -0.37824 Alpha occ. eigenvalues -- -0.37595 -0.37469 -0.37269 -0.36857 -0.36040 Alpha occ. eigenvalues -- -0.35082 -0.34050 -0.31923 -0.31237 -0.30875 Alpha occ. eigenvalues -- -0.30488 -0.29712 -0.29047 -0.28630 -0.28420 Alpha occ. eigenvalues -- -0.27597 -0.26136 -0.24066 Alpha virt. eigenvalues -- -0.06344 -0.02814 -0.01319 -0.01121 -0.00252 Alpha virt. eigenvalues -- 0.00169 0.01825 0.03540 0.04012 0.04735 Alpha virt. eigenvalues -- 0.08713 0.09226 0.10520 0.11146 0.11300 Alpha virt. eigenvalues -- 0.12859 0.13314 0.13498 0.14372 0.15100 Alpha virt. eigenvalues -- 0.15327 0.15567 0.16043 0.16230 0.17208 Alpha virt. eigenvalues -- 0.17649 0.18001 0.18175 0.18794 0.18982 Alpha virt. eigenvalues -- 0.19429 0.20441 0.20677 0.21339 0.21876 Alpha virt. eigenvalues -- 0.22295 0.22643 0.23324 0.24147 0.24862 Alpha virt. eigenvalues -- 0.25564 0.25976 0.26626 0.27379 0.27999 Alpha virt. eigenvalues -- 0.29460 0.30602 0.30705 0.31375 0.32793 Alpha virt. eigenvalues -- 0.33629 0.33968 0.34967 0.35948 0.37340 Alpha virt. eigenvalues -- 0.38245 0.38857 0.39552 0.40799 0.41064 Alpha virt. eigenvalues -- 0.44070 0.44365 0.45479 0.45930 0.48886 Alpha virt. eigenvalues -- 0.49452 0.50672 0.50991 0.51626 0.52521 Alpha virt. eigenvalues -- 0.52673 0.53287 0.53402 0.53966 0.54720 Alpha virt. eigenvalues -- 0.54950 0.55147 0.55506 0.55713 0.56928 Alpha virt. eigenvalues -- 0.57672 0.58062 0.58310 0.59069 0.59154 Alpha virt. eigenvalues -- 0.59591 0.59816 0.60032 0.60466 0.60930 Alpha virt. eigenvalues -- 0.61542 0.61870 0.62692 0.62853 0.63628 Alpha virt. eigenvalues -- 0.64351 0.65566 0.65827 0.66244 0.66442 Alpha virt. eigenvalues -- 0.66577 0.66844 0.67212 0.67324 0.68501 Alpha virt. eigenvalues -- 0.69403 0.70775 0.71861 0.72157 0.73375 Alpha virt. eigenvalues -- 0.73530 0.74599 0.75292 0.75528 0.76644 Alpha virt. eigenvalues -- 0.77646 0.78282 0.79039 0.79200 0.79794 Alpha virt. eigenvalues -- 0.79970 0.80640 0.80827 0.81475 0.81553 Alpha virt. eigenvalues -- 0.82709 0.82947 0.83457 0.83820 0.84525 Alpha virt. eigenvalues -- 0.84774 0.85045 0.85371 0.86512 0.87106 Alpha virt. eigenvalues -- 0.87768 0.87899 0.88612 0.88760 0.89430 Alpha virt. eigenvalues -- 0.89828 0.90593 0.91101 0.91456 0.92371 Alpha virt. eigenvalues -- 0.93292 0.94176 0.94973 0.95853 0.96226 Alpha virt. eigenvalues -- 0.96451 0.96829 0.98339 0.98785 0.99602 Alpha virt. eigenvalues -- 1.00221 1.00701 1.01311 1.02550 1.03597 Alpha virt. eigenvalues -- 1.04640 1.05736 1.06212 1.08066 1.10194 Alpha virt. eigenvalues -- 1.11144 1.12619 1.13545 1.14372 1.14836 Alpha virt. eigenvalues -- 1.15795 1.16559 1.17450 1.17977 1.18597 Alpha virt. eigenvalues -- 1.19419 1.19966 1.21887 1.22747 1.22929 Alpha virt. eigenvalues -- 1.23600 1.24038 1.26038 1.26833 1.28594 Alpha virt. eigenvalues -- 1.29019 1.29420 1.31064 1.31632 1.31971 Alpha virt. eigenvalues -- 1.33399 1.34065 1.34793 1.35707 1.36609 Alpha virt. eigenvalues -- 1.36981 1.37768 1.37900 1.38287 1.38390 Alpha virt. eigenvalues -- 1.38862 1.39765 1.40042 1.40809 1.42147 Alpha virt. eigenvalues -- 1.43587 1.43797 1.44256 1.45192 1.46138 Alpha virt. eigenvalues -- 1.47518 1.48176 1.49323 1.50145 1.50568 Alpha virt. eigenvalues -- 1.52199 1.52559 1.52635 1.53980 1.54970 Alpha virt. eigenvalues -- 1.57688 1.59103 1.60895 1.63216 1.63958 Alpha virt. eigenvalues -- 1.65336 1.66666 1.68686 1.69544 1.71254 Alpha virt. eigenvalues -- 1.72696 1.74261 1.75568 1.75837 1.76288 Alpha virt. eigenvalues -- 1.77110 1.77657 1.77909 1.78866 1.80572 Alpha virt. eigenvalues -- 1.80935 1.81222 1.81779 1.82199 1.82462 Alpha virt. eigenvalues -- 1.82740 1.83863 1.85589 1.86391 1.86983 Alpha virt. eigenvalues -- 1.87943 1.89124 1.90172 1.90844 1.91834 Alpha virt. eigenvalues -- 1.92313 1.92757 1.93338 1.93770 1.94051 Alpha virt. eigenvalues -- 1.94201 1.94915 1.96017 1.96639 1.97265 Alpha virt. eigenvalues -- 1.97465 1.98554 1.98848 1.99055 2.00975 Alpha virt. eigenvalues -- 2.01407 2.01727 2.03668 2.04625 2.06022 Alpha virt. eigenvalues -- 2.06055 2.06909 2.07085 2.07324 2.09143 Alpha virt. eigenvalues -- 2.09192 2.10681 2.11534 2.12339 2.13174 Alpha virt. eigenvalues -- 2.13401 2.13791 2.15263 2.16131 2.17211 Alpha virt. eigenvalues -- 2.18466 2.19314 2.20963 2.22309 2.23030 Alpha virt. eigenvalues -- 2.23804 2.25006 2.25445 2.26908 2.27036 Alpha virt. eigenvalues -- 2.27533 2.28261 2.28811 2.29357 2.30460 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3.06586 Alpha virt. eigenvalues -- 3.07004 3.08390 3.10288 3.12014 3.14369 Alpha virt. eigenvalues -- 3.15372 3.19684 3.20306 3.20978 3.21364 Alpha virt. eigenvalues -- 3.25500 3.27327 3.28119 3.32381 3.33515 Alpha virt. eigenvalues -- 3.37444 3.38070 3.40704 3.42034 3.47302 Alpha virt. eigenvalues -- 3.48615 3.49403 3.49777 3.51698 3.53776 Alpha virt. eigenvalues -- 3.56090 3.57902 3.58930 3.80044 3.81375 Alpha virt. eigenvalues -- 3.85661 3.98822 4.04687 4.07817 4.09484 Alpha virt. eigenvalues -- 4.10537 4.12171 4.16162 4.16857 4.17618 Alpha virt. eigenvalues -- 4.19492 4.20826 4.24616 4.30654 4.34188 Alpha virt. eigenvalues -- 4.38214 4.39134 4.43493 4.44728 4.45249 Alpha virt. eigenvalues -- 4.45989 4.50434 4.54745 4.61417 4.66068 Alpha virt. eigenvalues -- 4.66363 4.78006 4.88993 4.93093 5.33595 Alpha virt. eigenvalues -- 5.73777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.325496 -0.000069 -0.000000 0.000016 0.000020 -0.083914 2 F -0.000069 9.099477 -0.000001 0.000014 -0.000430 -0.000001 3 F -0.000000 -0.000001 9.085862 0.000000 -0.000000 -0.000000 4 O 0.000016 0.000014 0.000000 8.234123 -0.005564 0.003511 5 N 0.000020 -0.000430 -0.000000 -0.005564 6.767938 0.000006 6 N -0.083914 -0.000001 -0.000000 0.003511 0.000006 6.900591 7 N -0.000001 -0.000003 -0.000000 -0.019367 0.258772 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000018 -0.075728 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002112 0.001055 0.000000 0.224915 -0.036655 -0.003322 11 C -0.064948 -0.006721 -0.000000 -0.064969 0.003813 -0.063551 12 C 0.002620 -0.003757 -0.000000 -0.044660 0.226350 -0.003244 13 C -0.000207 -0.059545 0.000020 -0.056156 -0.009749 0.000019 14 C 0.003327 0.000092 -0.000000 -0.003141 -0.000083 -0.006267 15 C 0.297968 -0.000001 0.000000 -0.003293 0.000320 0.440747 16 C -0.000061 0.273381 0.003384 0.003083 -0.000197 -0.000001 17 C 0.000003 0.002977 0.003276 -0.007557 0.001079 0.000002 18 C -0.089084 0.000000 -0.000000 0.000323 -0.000004 0.433124 19 C -0.000001 -0.036961 -0.037312 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000017 -0.041242 0.000951 -0.000002 0.000000 21 C -0.000001 0.000038 0.000000 -0.000234 0.385902 -0.000000 22 C 0.319947 0.000000 0.000000 -0.000010 -0.000000 -0.113634 23 C -0.000000 0.002571 0.286646 -0.000016 0.000016 0.000000 24 C 0.003028 0.000000 -0.000000 0.000011 -0.000000 -0.066621 25 C 0.000000 -0.000000 0.000000 0.000299 -0.110102 -0.000000 26 C 0.000268 0.000000 0.000000 0.000000 0.000000 0.004864 27 C 0.000156 -0.000000 0.000000 -0.000045 0.000000 -0.008735 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000796 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001013 0.014393 0.000000 0.003170 -0.000011 0.003701 33 H -0.001743 0.000144 0.000000 -0.000384 -0.037393 0.001768 34 H 0.001316 0.012452 0.000000 0.003446 -0.033388 0.000138 35 H 0.000225 -0.000002 -0.000000 0.007530 -0.000002 0.007243 36 H -0.000179 0.000010 0.000000 -0.000333 -0.000001 0.000256 37 H 0.001077 -0.000000 0.000000 0.000186 0.000001 -0.000303 38 H 0.000011 0.000002 0.000000 0.286967 -0.008805 0.000028 39 H 0.000000 -0.000019 -0.000022 0.020296 0.000057 -0.000000 40 H 0.000000 -0.000420 -0.001603 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000956 0.000004 -0.000001 0.000000 42 H -0.000000 0.000270 0.000000 0.000001 -0.040432 -0.000000 43 H -0.028764 0.000000 -0.000000 -0.000000 0.000000 0.003855 44 H 0.000000 -0.000000 0.000000 0.000006 0.004928 -0.000000 45 H -0.000024 0.000000 0.000000 0.000000 -0.000000 0.000017 46 H 0.000126 -0.000000 -0.000000 0.000197 -0.000000 0.017687 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.002112 -0.064948 0.002620 2 F -0.000003 0.000002 0.000000 0.001055 -0.006721 -0.003757 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.019367 -0.000018 -0.000000 0.224915 -0.064969 -0.044660 5 N 0.258772 -0.075728 0.000000 -0.036655 0.003813 0.226350 6 N 0.000003 0.000000 -0.000000 -0.003322 -0.063551 -0.003244 7 N 6.841402 -0.065237 0.000000 -0.000258 -0.000012 -0.057351 8 N -0.065237 6.764090 0.000000 -0.000184 0.000001 0.005374 9 N 0.000000 0.000000 6.735572 -0.000000 0.000000 0.000000 10 C -0.000258 -0.000184 -0.000000 4.954966 0.347846 0.338136 11 C -0.000012 0.000001 0.000000 0.347846 5.163691 -0.055384 12 C -0.057351 0.005374 0.000000 0.338136 -0.055384 5.066953 13 C -0.001209 -0.000387 0.000000 0.282763 -0.067707 -0.070812 14 C -0.000001 -0.000000 -0.000000 -0.046702 0.354743 0.005375 15 C -0.000022 -0.000000 0.000000 -0.040680 0.321243 -0.008166 16 C -0.000029 -0.000049 0.000000 -0.050709 -0.000292 -0.004421 17 C 0.000800 -0.000095 -0.000000 -0.041370 -0.002899 0.003262 18 C 0.000000 -0.000000 -0.000000 0.000256 0.004638 -0.000077 19 C 0.000001 -0.000001 0.000000 0.005069 0.000035 -0.000182 20 C -0.000046 0.000005 0.000000 0.005635 -0.000061 -0.000089 21 C -0.106224 0.502524 0.000000 -0.000993 -0.000030 -0.037107 22 C 0.000000 -0.000000 -0.000000 0.000033 0.002719 -0.000204 23 C 0.000002 -0.000000 0.000000 -0.000099 0.000001 0.000008 24 C -0.000000 0.000000 0.000013 -0.000003 -0.000058 0.000011 25 C 0.459254 0.456569 -0.000000 0.000440 0.000010 0.008726 26 C 0.000000 0.000000 -0.000091 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000090 -0.000002 -0.000022 -0.000000 28 C 0.000000 -0.000000 -0.000030 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000016 0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.102010 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.900695 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.034274 0.384167 -0.004602 33 H 0.000344 -0.000193 -0.000000 -0.038574 -0.009472 0.380892 34 H 0.003851 0.000230 0.000000 -0.026544 -0.002180 0.371518 35 H 0.000001 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-0.153190 12 C -0.112683 13 C -0.017055 14 C -0.383798 15 C 0.032126 16 C 0.343055 17 C -0.152731 18 C 0.255017 19 C -0.242636 20 C -0.193930 21 C 0.279142 22 C -0.395092 23 C 0.361113 24 C 0.047295 25 C 0.209069 26 C -0.157575 27 C -0.147876 28 C -0.117754 29 C -0.111102 30 C 0.028714 31 C 0.278975 32 H 0.166665 33 H 0.199363 34 H 0.186510 35 H 0.161429 36 H 0.146218 37 H 0.147845 38 H 0.351495 39 H 0.163754 40 H 0.181888 41 H 0.168512 42 H 0.202209 43 H 0.206694 44 H 0.178230 45 H 0.162690 46 H 0.168333 47 H 0.175903 48 H 0.174695 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316499 2 F -0.298929 3 F -0.298052 4 O -0.231755 5 N -0.290609 6 N -0.468636 7 N -0.328095 8 N -0.518656 9 N -0.535074 10 C 0.213283 11 C 0.013475 12 C 0.273190 13 C -0.017055 14 C 0.071695 15 C 0.032126 16 C 0.343055 17 C 0.011023 18 C 0.255017 19 C -0.060748 20 C -0.025418 21 C 0.481352 22 C -0.188398 23 C 0.361113 24 C 0.047295 25 C 0.387299 26 C 0.005114 27 C 0.020457 28 C 0.058149 29 C 0.063594 30 C 0.028714 31 C 0.278975 APT charges: 1 1 S -0.203395 2 F -0.669802 3 F -0.711525 4 O -0.917041 5 N -0.326722 6 N -0.677898 7 N -0.444628 8 N -0.637989 9 N -0.640013 10 C 0.709294 11 C 0.048947 12 C 0.290147 13 C -0.273059 14 C -0.017266 15 C 0.499732 16 C 0.751340 17 C 0.045176 18 C 0.083237 19 C -0.289415 20 C -0.226712 21 C 0.403384 22 C -0.045939 23 C 0.856827 24 C 0.423406 25 C 0.328945 26 C -0.238714 27 C -0.267010 28 C 0.088711 29 C 0.118133 30 C -0.202713 31 C 0.555707 32 H 0.012780 33 H -0.008410 34 H 0.065869 35 H 0.038461 36 H -0.000848 37 H -0.008849 38 H 0.522301 39 H 0.118095 40 H 0.113242 41 H 0.079555 42 H 0.122521 43 H 0.134894 44 H 0.083506 45 H 0.066079 46 H 0.113285 47 H 0.068539 48 H 0.065838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.203395 2 F -0.669802 3 F -0.711525 4 O -0.394740 5 N -0.326722 6 N -0.677898 7 N -0.444628 8 N -0.637989 9 N -0.640013 10 C 0.709294 11 C 0.061726 12 C 0.347605 13 C -0.273059 14 C 0.011498 15 C 0.499732 16 C 0.751340 17 C 0.163270 18 C 0.083237 19 C -0.176173 20 C -0.147157 21 C 0.525905 22 C 0.088955 23 C 0.856827 24 C 0.423406 25 C 0.412451 26 C -0.172635 27 C -0.153724 28 C 0.157250 29 C 0.183971 30 C -0.202713 31 C 0.555707 Electronic spatial extent (au): = 17423.9499 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4493 Y= -3.3138 Z= 5.6046 Tot= 8.4904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.7918 YY= -190.3362 ZZ= -164.6901 XY= -4.0323 XZ= 26.2314 YZ= -6.0223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5191 YY= 11.9365 ZZ= 37.5826 XY= -4.0323 XZ= 26.2314 YZ= -6.0223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -634.1972 YYY= 10.7351 ZZZ= -34.1854 XYY= 11.2088 XXY= -135.0248 XXZ= 231.8263 XZZ= -26.5315 YZZ= 14.8007 YYZ= -37.0528 XYZ= 27.4428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25740.1341 YYYY= -2955.9196 ZZZZ= -1933.4549 XXXY= -595.7692 XXXZ= 1725.9912 YYYX= 390.0048 YYYZ= 10.1251 ZZZX= 56.3205 ZZZY= 122.2219 XXYY= -3889.6172 XXZZ= -3374.8251 YYZZ= -812.4289 XXYZ= 81.4057 YYXZ= 63.9135 ZZXY= -39.4055 N-N= 3.094336578649D+03 E-N=-1.038833131133D+04 KE= 1.781205001082D+03 Exact polarizability: 498.814 48.318 233.622 -40.907 -60.425 375.939 Approx polarizability: 539.475 53.214 265.236 -52.132 -77.179 469.935 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4866 -0.9423 -0.0019 -0.0007 0.0011 4.4401 Low frequencies --- 9.7196 15.3292 23.0478 Diagonal vibrational polarizability: 72.4562595 269.2421529 75.9681411 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 8.7645 15.1316 22.9493 Red. masses -- 6.4155 4.8132 7.4555 Frc consts -- 0.0003 0.0006 0.0023 IR Inten -- 0.5209 0.2066 0.3720 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.12 -0.01 -0.01 -0.08 -0.05 -0.02 0.02 -0.09 2 9 0.01 0.07 0.04 0.04 0.00 0.01 0.10 0.02 0.02 3 9 -0.03 0.05 0.09 -0.05 0.05 0.10 -0.06 -0.07 0.20 4 8 0.00 -0.09 -0.05 -0.02 -0.03 -0.06 -0.07 0.05 -0.11 5 7 0.08 0.00 -0.08 0.05 -0.01 -0.03 -0.04 0.02 -0.05 6 7 -0.02 -0.03 0.01 -0.01 -0.01 -0.03 0.03 0.06 -0.06 7 7 0.08 -0.04 -0.10 0.03 -0.02 -0.04 -0.12 0.03 -0.07 8 7 0.13 0.04 -0.11 0.08 0.01 -0.01 -0.10 -0.03 0.01 9 7 -0.08 0.20 0.05 0.00 0.08 0.08 0.16 -0.12 0.17 10 6 0.01 -0.04 -0.02 -0.00 -0.02 -0.04 -0.01 0.04 -0.08 11 6 -0.02 -0.04 0.01 -0.01 -0.03 -0.05 0.02 0.05 -0.11 12 6 0.05 -0.01 -0.05 0.04 -0.02 -0.04 0.02 0.04 -0.09 13 6 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.03 0.01 -0.01 14 6 -0.04 -0.07 0.03 -0.01 -0.02 -0.06 0.05 0.08 -0.14 15 6 -0.02 -0.06 0.01 -0.01 -0.04 -0.05 0.01 0.05 -0.09 16 6 0.00 0.04 0.04 0.01 0.01 0.02 0.03 -0.00 0.04 17 6 -0.02 -0.04 0.01 -0.04 0.00 0.01 -0.10 -0.01 0.01 18 6 -0.02 -0.06 0.01 -0.01 -0.02 -0.02 0.01 0.03 -0.04 19 6 -0.01 0.06 0.06 -0.01 0.03 0.06 0.02 -0.03 0.11 20 6 -0.03 -0.02 0.03 -0.05 0.02 0.05 -0.11 -0.04 0.08 21 6 0.10 0.05 -0.08 0.07 0.01 -0.01 -0.02 -0.01 -0.00 22 6 -0.01 -0.11 -0.00 -0.02 -0.06 -0.03 -0.02 0.01 -0.05 23 6 -0.02 0.03 0.06 -0.04 0.03 0.07 -0.05 -0.05 0.13 24 6 -0.03 -0.02 0.01 -0.01 0.01 0.00 0.04 0.01 -0.00 25 6 0.11 -0.01 -0.12 0.05 -0.00 -0.02 -0.15 -0.00 -0.03 26 6 0.01 -0.16 -0.02 -0.07 0.22 0.07 0.03 -0.10 0.02 27 6 -0.07 0.17 0.06 0.05 -0.18 -0.04 0.07 0.10 0.02 28 6 -0.01 -0.10 -0.01 -0.06 0.24 0.09 0.06 -0.14 0.06 29 6 -0.08 0.23 0.07 0.05 -0.17 -0.02 0.10 0.07 0.06 30 6 -0.05 0.09 0.03 -0.00 0.04 0.04 0.09 -0.05 0.08 31 6 -0.06 0.15 0.04 0.00 0.06 0.06 0.13 -0.09 0.13 32 1 -0.03 -0.01 0.02 -0.01 -0.03 -0.05 0.03 0.01 -0.13 33 1 0.06 -0.03 -0.07 0.04 -0.03 -0.07 0.02 0.07 -0.14 34 1 0.05 0.03 -0.04 0.05 -0.01 -0.03 0.08 0.03 -0.06 35 1 -0.02 -0.10 0.02 -0.00 -0.02 -0.05 0.05 0.11 -0.12 36 1 -0.04 -0.06 0.03 -0.01 0.00 -0.07 0.06 0.09 -0.16 37 1 -0.06 -0.07 0.05 -0.03 -0.03 -0.07 0.05 0.08 -0.16 38 1 0.03 -0.08 -0.07 -0.01 -0.03 -0.05 -0.11 0.05 -0.11 39 1 -0.02 -0.08 -0.01 -0.06 -0.01 -0.01 -0.14 -0.00 -0.02 40 1 -0.01 0.10 0.08 0.01 0.04 0.08 0.06 -0.04 0.15 41 1 -0.04 -0.04 0.03 -0.08 0.02 0.05 -0.16 -0.05 0.10 42 1 0.10 0.08 -0.07 0.09 0.02 -0.00 0.04 -0.02 0.02 43 1 -0.00 -0.12 -0.01 -0.02 -0.09 -0.03 -0.04 -0.00 -0.04 44 1 0.12 -0.03 -0.14 0.05 -0.00 -0.03 -0.22 -0.01 -0.04 45 1 0.04 -0.32 -0.06 -0.12 0.39 0.11 0.00 -0.18 -0.00 46 1 -0.09 0.27 0.09 0.09 -0.34 -0.09 0.08 0.18 0.01 47 1 0.02 -0.21 -0.04 -0.11 0.40 0.14 0.05 -0.23 0.07 48 1 -0.11 0.37 0.10 0.10 -0.32 -0.06 0.13 0.13 0.08 4 5 6 A A A Frequencies -- 34.1407 38.0729 48.7298 Red. masses -- 9.1066 7.9607 7.2505 Frc consts -- 0.0063 0.0068 0.0101 IR Inten -- 0.3199 1.8290 0.3557 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.02 0.02 0.02 -0.13 -0.03 -0.06 0.20 0.02 2 9 0.01 0.07 0.01 -0.06 0.36 0.07 -0.02 0.06 -0.02 3 9 -0.01 0.32 0.04 0.07 -0.17 -0.08 -0.03 0.10 -0.01 4 8 0.06 -0.05 0.01 0.02 0.05 -0.01 0.01 -0.09 -0.06 5 7 -0.05 -0.07 -0.01 -0.00 0.04 0.03 0.03 -0.09 0.01 6 7 0.04 -0.04 0.02 -0.01 0.03 0.01 0.02 -0.12 -0.04 7 7 -0.11 -0.07 -0.02 -0.13 0.03 -0.02 -0.13 -0.13 -0.06 8 7 -0.29 -0.26 -0.11 -0.05 0.00 0.12 0.15 0.01 0.24 9 7 0.01 0.06 -0.02 -0.01 0.03 0.00 -0.01 0.06 0.04 10 6 0.05 -0.04 0.01 0.01 0.06 0.00 0.01 -0.08 -0.05 11 6 0.04 -0.03 0.03 -0.01 0.05 0.01 0.01 -0.08 -0.05 12 6 0.04 -0.02 -0.00 0.05 0.07 -0.01 0.05 -0.08 -0.05 13 6 0.05 -0.01 -0.00 0.02 0.06 -0.00 0.01 -0.06 -0.04 14 6 0.03 -0.05 0.04 -0.04 0.03 0.03 0.02 -0.08 -0.04 15 6 0.04 -0.03 0.02 -0.00 0.01 0.00 -0.00 -0.05 -0.03 16 6 0.02 0.08 0.01 -0.01 0.18 0.03 -0.01 0.02 -0.02 17 6 0.06 0.01 -0.00 0.07 -0.13 -0.05 0.02 -0.11 -0.06 18 6 0.04 -0.03 0.01 0.01 -0.05 -0.01 -0.02 0.01 -0.01 19 6 -0.00 0.18 0.02 0.00 0.12 0.00 -0.02 0.08 -0.01 20 6 0.04 0.11 0.01 0.08 -0.21 -0.08 0.01 -0.06 -0.05 21 6 -0.16 -0.20 -0.07 0.04 0.03 0.11 0.20 -0.00 0.19 22 6 0.05 -0.02 0.01 0.03 -0.15 -0.03 -0.06 0.20 0.03 23 6 0.01 0.20 0.02 0.05 -0.08 -0.05 -0.01 0.04 -0.02 24 6 0.04 -0.02 0.00 0.00 -0.04 -0.01 -0.01 -0.01 -0.01 25 6 -0.25 -0.18 -0.08 -0.16 0.00 0.04 -0.05 -0.07 0.08 26 6 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.01 27 6 0.03 -0.03 0.00 0.01 -0.06 -0.02 -0.00 -0.00 -0.01 28 6 0.03 0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.03 -0.00 29 6 0.02 -0.01 -0.00 0.00 -0.05 -0.01 -0.00 0.01 0.00 30 6 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.01 31 6 0.01 0.03 -0.01 -0.01 0.01 -0.00 -0.01 0.03 0.02 32 1 0.03 -0.01 0.04 -0.03 0.08 0.02 0.00 -0.08 -0.05 33 1 0.03 0.04 -0.04 0.06 0.09 -0.08 0.06 -0.08 -0.10 34 1 0.09 -0.03 0.02 0.12 0.06 0.02 0.10 -0.09 -0.03 35 1 0.03 -0.07 0.04 -0.04 0.01 0.01 0.04 -0.09 -0.04 36 1 0.03 -0.05 0.05 -0.05 0.04 0.04 0.03 -0.08 -0.06 37 1 0.02 -0.05 0.06 -0.06 0.03 0.04 0.02 -0.08 -0.04 38 1 0.03 -0.05 -0.02 -0.04 0.03 -0.05 -0.05 -0.10 -0.09 39 1 0.08 -0.05 -0.01 0.09 -0.22 -0.07 0.03 -0.17 -0.07 40 1 -0.03 0.26 0.03 -0.02 0.22 0.02 -0.04 0.15 0.01 41 1 0.05 0.12 0.01 0.12 -0.36 -0.12 0.02 -0.09 -0.05 42 1 -0.15 -0.23 -0.08 0.14 0.04 0.16 0.35 0.05 0.28 43 1 0.05 -0.01 0.01 0.05 -0.24 -0.05 -0.09 0.35 0.06 44 1 -0.32 -0.21 -0.10 -0.25 -0.02 0.02 -0.15 -0.08 0.07 45 1 0.05 0.00 -0.00 -0.01 0.03 0.01 -0.01 -0.07 -0.02 46 1 0.03 -0.04 0.00 0.01 -0.09 -0.02 -0.00 0.01 -0.01 47 1 0.03 0.03 -0.01 -0.01 0.05 0.01 -0.01 -0.04 -0.00 48 1 0.01 -0.02 -0.01 0.01 -0.07 -0.02 -0.00 0.03 0.01 7 8 9 A A A Frequencies -- 56.1973 64.0484 72.0626 Red. masses -- 9.5874 6.1410 6.9806 Frc consts -- 0.0178 0.0148 0.0214 IR Inten -- 1.1328 0.3851 0.6453 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.17 0.01 -0.05 0.06 -0.03 0.11 -0.01 -0.04 2 9 -0.00 0.02 0.03 -0.02 0.16 0.05 -0.16 -0.01 0.03 3 9 0.02 -0.10 0.01 -0.00 -0.03 0.03 -0.07 0.08 -0.06 4 8 -0.01 0.05 0.04 -0.01 -0.01 -0.02 -0.06 -0.06 0.06 5 7 -0.01 0.04 0.02 0.07 -0.05 0.05 -0.07 -0.02 0.02 6 7 0.03 -0.16 -0.07 -0.01 -0.03 -0.05 -0.01 0.05 -0.07 7 7 0.07 0.08 0.06 0.26 0.09 0.19 -0.00 -0.04 0.02 8 7 -0.08 -0.01 -0.08 -0.04 -0.14 -0.05 0.05 0.07 -0.00 9 7 -0.03 0.41 0.17 0.02 -0.09 0.01 0.21 -0.03 0.19 10 6 -0.01 0.05 0.03 0.00 -0.03 -0.02 -0.07 -0.05 0.06 11 6 -0.02 0.03 0.01 -0.01 -0.05 -0.06 -0.03 -0.02 0.09 12 6 -0.02 0.04 0.03 0.05 -0.07 0.01 -0.11 -0.04 0.05 13 6 -0.01 0.05 0.03 -0.00 -0.01 -0.00 -0.07 -0.07 0.03 14 6 -0.08 0.03 0.01 0.00 -0.01 -0.10 -0.11 -0.11 0.16 15 6 -0.00 -0.00 -0.03 -0.01 -0.04 -0.05 0.02 0.03 -0.01 16 6 -0.00 0.01 0.03 -0.01 0.07 0.03 -0.11 -0.02 0.02 17 6 -0.02 0.05 0.03 0.01 -0.10 -0.02 -0.02 -0.10 0.01 18 6 0.03 -0.16 -0.08 -0.04 0.05 -0.02 0.03 0.04 -0.11 19 6 0.01 -0.03 0.02 -0.02 0.08 0.04 -0.11 0.03 -0.02 20 6 -0.01 0.01 0.03 0.01 -0.11 -0.01 -0.02 -0.06 -0.02 21 6 -0.10 -0.01 -0.07 -0.11 -0.19 -0.10 -0.03 0.05 0.00 22 6 0.01 0.01 -0.04 -0.06 0.11 -0.01 0.09 0.00 -0.11 23 6 0.00 -0.04 0.02 -0.00 -0.02 0.02 -0.07 0.02 -0.03 24 6 0.05 -0.24 -0.09 -0.03 0.06 -0.01 0.03 0.05 -0.11 25 6 0.03 0.05 0.00 0.18 0.03 0.12 0.06 0.02 0.01 26 6 0.04 -0.22 -0.07 -0.04 0.04 -0.00 0.01 0.03 -0.07 27 6 0.08 -0.25 -0.09 -0.02 0.07 -0.01 0.09 0.07 -0.10 28 6 0.03 -0.13 -0.02 -0.03 0.03 0.01 0.03 0.02 -0.02 29 6 0.07 -0.16 -0.05 -0.02 0.06 0.00 0.12 0.06 -0.05 30 6 0.04 -0.07 -0.01 -0.02 0.02 0.01 0.09 0.03 -0.01 31 6 0.00 0.17 0.08 0.00 -0.03 0.01 0.14 0.00 0.07 32 1 -0.01 0.05 0.03 -0.01 -0.07 -0.08 0.03 0.03 0.17 33 1 -0.02 0.04 0.05 0.05 -0.09 -0.01 -0.11 -0.06 0.10 34 1 -0.03 0.05 0.03 0.06 -0.08 0.01 -0.15 -0.02 0.04 35 1 -0.10 0.03 -0.02 0.01 0.01 -0.08 -0.20 -0.14 0.06 36 1 -0.10 0.04 0.04 0.01 0.01 -0.11 -0.15 -0.18 0.27 37 1 -0.08 0.03 -0.01 -0.00 -0.02 -0.12 -0.04 -0.07 0.19 38 1 0.02 0.06 0.05 0.07 0.01 0.05 -0.06 -0.06 0.06 39 1 -0.02 0.08 0.04 0.02 -0.16 -0.04 0.01 -0.15 0.02 40 1 0.02 -0.06 0.01 -0.03 0.15 0.06 -0.15 0.09 -0.03 41 1 -0.01 0.01 0.03 0.02 -0.18 -0.03 0.02 -0.08 -0.04 42 1 -0.18 -0.04 -0.12 -0.27 -0.32 -0.22 -0.07 0.08 -0.00 43 1 -0.00 0.07 -0.03 -0.08 0.19 0.01 0.13 -0.01 -0.14 44 1 0.08 0.07 0.02 0.30 0.12 0.21 0.13 0.01 0.00 45 1 0.02 -0.24 -0.07 -0.05 0.03 -0.01 -0.03 0.02 -0.08 46 1 0.09 -0.29 -0.12 -0.02 0.09 -0.01 0.11 0.09 -0.14 47 1 0.01 -0.08 0.00 -0.03 0.00 0.01 0.01 -0.00 0.02 48 1 0.08 -0.14 -0.04 -0.00 0.06 0.00 0.16 0.07 -0.05 10 11 12 A A A Frequencies -- 94.6137 124.1933 138.2314 Red. masses -- 5.7973 4.1406 8.0334 Frc consts -- 0.0306 0.0376 0.0904 IR Inten -- 3.1310 3.9640 7.3121 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.02 0.01 -0.00 0.02 0.01 -0.03 0.06 2 9 -0.04 -0.01 -0.02 0.09 -0.01 -0.07 0.14 -0.05 -0.02 3 9 -0.10 0.13 0.04 -0.01 -0.01 0.05 0.05 0.11 0.08 4 8 -0.07 0.03 -0.04 0.02 -0.06 -0.12 0.08 0.04 0.05 5 7 -0.10 -0.01 -0.04 -0.01 0.02 -0.07 -0.07 0.01 -0.02 6 7 0.05 0.08 0.07 -0.02 0.04 0.02 -0.08 0.03 0.04 7 7 0.00 0.06 0.03 0.00 0.15 0.02 -0.04 0.02 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.01 0.11 -0.01 0.07 0.00 9 7 -0.07 0.11 -0.14 -0.00 0.01 0.02 0.10 -0.03 0.38 10 6 -0.04 -0.02 -0.04 0.02 0.00 -0.09 0.04 0.02 0.01 11 6 0.06 0.03 -0.03 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.11 -0.02 -0.04 0.04 0.04 -0.13 -0.05 0.02 0.02 13 6 -0.03 -0.11 -0.05 0.02 0.00 -0.08 0.08 -0.04 -0.03 14 6 0.21 0.07 -0.05 -0.10 -0.17 0.21 0.13 0.08 -0.04 15 6 0.04 0.07 0.04 -0.01 0.04 0.03 -0.04 -0.00 0.07 16 6 -0.04 -0.03 -0.03 0.05 -0.01 -0.06 0.10 -0.04 -0.01 17 6 -0.02 -0.20 -0.07 -0.02 0.02 -0.06 0.09 -0.13 -0.05 18 6 0.05 0.00 0.07 -0.00 0.01 0.01 -0.06 0.03 -0.01 19 6 -0.06 0.04 0.00 0.04 -0.02 -0.02 0.09 0.01 0.02 20 6 -0.04 -0.15 -0.05 -0.04 0.02 -0.02 0.09 -0.13 -0.02 21 6 -0.08 0.01 -0.03 -0.03 -0.08 -0.01 -0.05 0.04 -0.01 22 6 0.04 -0.06 0.05 0.01 -0.02 0.00 -0.00 0.00 0.00 23 6 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.01 0.03 24 6 0.07 -0.04 0.07 -0.00 0.00 0.00 -0.10 0.02 -0.08 25 6 0.07 0.12 0.07 -0.01 0.13 0.13 0.00 0.05 0.01 26 6 0.09 -0.04 0.04 -0.00 -0.00 0.00 -0.09 0.00 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.00 0.00 -0.14 -0.01 -0.10 28 6 0.08 -0.04 0.01 -0.00 -0.01 -0.00 -0.11 -0.02 -0.15 29 6 0.03 -0.07 0.03 -0.01 -0.01 -0.00 -0.15 -0.03 -0.14 30 6 0.04 -0.05 0.01 -0.01 -0.01 -0.00 -0.14 -0.03 -0.15 31 6 -0.00 0.02 -0.05 -0.00 -0.00 0.00 -0.07 -0.03 0.01 32 1 0.06 -0.04 -0.07 -0.03 0.16 0.12 -0.04 -0.04 -0.06 33 1 -0.12 -0.01 0.00 0.05 0.07 -0.19 -0.06 0.05 0.07 34 1 -0.14 -0.03 -0.06 0.12 0.03 -0.09 -0.08 0.02 0.00 35 1 0.23 0.14 0.01 -0.13 -0.32 0.10 0.22 0.13 0.06 36 1 0.25 0.02 -0.13 -0.12 -0.23 0.29 0.18 0.10 -0.16 37 1 0.25 0.09 -0.06 -0.10 -0.13 0.35 0.10 0.06 -0.06 38 1 -0.08 0.02 -0.02 0.05 -0.06 -0.15 0.03 0.03 0.04 39 1 -0.01 -0.27 -0.09 -0.05 0.03 -0.08 0.10 -0.17 -0.06 40 1 -0.07 0.14 0.04 0.07 -0.04 -0.00 0.08 0.06 0.04 41 1 -0.03 -0.20 -0.06 -0.07 0.04 -0.00 0.08 -0.18 -0.03 42 1 -0.15 -0.03 -0.08 -0.04 -0.20 -0.07 -0.07 0.05 -0.02 43 1 0.03 -0.13 0.05 0.03 -0.05 -0.01 0.03 -0.01 -0.03 44 1 0.16 0.18 0.13 -0.01 0.23 0.23 0.03 0.06 0.02 45 1 0.11 -0.03 0.05 -0.00 0.00 0.00 -0.08 0.02 -0.11 46 1 0.03 -0.07 0.08 -0.01 -0.00 0.00 -0.16 -0.01 -0.07 47 1 0.09 -0.03 -0.01 -0.00 -0.01 -0.00 -0.09 -0.02 -0.18 48 1 0.00 -0.08 0.03 -0.01 -0.01 -0.00 -0.17 -0.05 -0.14 13 14 15 A A A Frequencies -- 144.6429 160.7805 186.0738 Red. masses -- 7.9622 6.4629 6.9575 Frc consts -- 0.0981 0.0984 0.1419 IR Inten -- 6.9064 3.7521 1.8674 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.06 0.03 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.09 0.05 0.01 -0.10 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.03 -0.09 -0.07 -0.05 -0.09 -0.05 -0.03 0.15 -0.06 4 8 -0.06 -0.06 -0.07 -0.06 -0.06 -0.08 -0.12 0.04 -0.07 5 7 0.13 -0.03 0.02 0.03 0.00 -0.04 0.26 0.15 0.05 6 7 -0.06 0.27 0.09 0.04 -0.14 0.06 -0.00 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 0.00 8 7 0.02 -0.12 0.00 -0.00 -0.03 0.03 -0.08 -0.12 -0.02 9 7 -0.00 0.21 0.14 0.12 -0.16 0.11 -0.01 -0.03 0.01 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.01 0.03 0.00 0.01 -0.01 0.08 0.01 12 6 0.10 -0.04 -0.03 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.05 0.03 0.02 -0.05 0.01 -0.00 -0.03 -0.01 0.09 14 6 0.15 0.01 0.01 0.21 0.06 -0.02 -0.06 0.07 0.02 15 6 -0.02 0.09 0.06 0.02 -0.00 0.09 -0.01 0.06 0.00 16 6 -0.07 0.03 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.07 0.11 0.03 -0.09 0.10 0.02 0.04 -0.15 0.04 18 6 -0.04 0.23 0.06 0.07 -0.18 0.02 0.00 -0.03 -0.01 19 6 -0.06 -0.00 -0.02 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.07 0.12 0.02 -0.09 0.12 0.02 0.07 -0.19 -0.03 21 6 0.10 -0.08 0.02 0.02 -0.05 -0.01 0.16 -0.01 0.04 22 6 0.00 0.10 0.04 0.09 -0.13 0.03 -0.00 -0.05 -0.01 23 6 -0.05 0.01 -0.02 -0.08 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.03 0.12 0.01 0.04 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.01 -0.01 0.03 0.03 -0.10 -0.02 -0.03 26 6 0.00 -0.00 -0.03 0.05 -0.00 -0.04 -0.01 -0.02 0.00 27 6 -0.02 -0.00 -0.02 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.02 -0.16 -0.09 -0.01 0.14 -0.06 -0.02 0.02 0.01 29 6 0.00 -0.16 -0.08 -0.08 0.11 -0.03 -0.02 0.02 0.01 30 6 0.02 -0.20 -0.09 -0.06 0.16 -0.06 -0.02 0.03 0.01 31 6 0.01 -0.05 -0.02 -0.01 0.06 -0.03 -0.02 0.01 0.01 32 1 -0.00 -0.03 -0.03 -0.01 -0.05 -0.05 -0.01 0.10 0.03 33 1 0.12 -0.09 -0.11 0.05 0.00 -0.13 0.23 -0.00 -0.16 34 1 0.15 -0.04 -0.01 0.09 0.02 -0.04 0.26 0.15 0.03 35 1 0.22 0.03 0.08 0.35 0.09 0.12 -0.09 0.07 -0.01 36 1 0.20 -0.01 -0.09 0.28 0.11 -0.21 -0.07 0.06 0.07 37 1 0.14 0.01 0.05 0.13 0.03 -0.01 -0.04 0.08 0.01 38 1 -0.01 -0.05 -0.05 -0.03 -0.05 -0.09 -0.09 0.05 -0.06 39 1 -0.07 0.15 0.04 -0.10 0.13 0.02 0.08 -0.20 0.05 40 1 -0.05 -0.05 -0.04 -0.06 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.06 0.17 0.02 -0.09 0.17 0.03 0.13 -0.26 -0.06 42 1 0.14 -0.09 0.04 0.04 -0.09 -0.02 0.25 -0.04 0.07 43 1 0.02 0.03 0.02 0.10 -0.14 0.02 0.00 -0.09 -0.02 44 1 -0.05 -0.11 -0.03 -0.03 0.06 0.06 -0.27 -0.07 -0.08 45 1 0.00 0.05 -0.02 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.04 0.04 0.00 -0.04 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.04 -0.21 -0.11 0.01 0.20 -0.09 -0.02 0.03 0.01 48 1 0.00 -0.22 -0.09 -0.13 0.14 -0.03 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 201.3831 212.7965 226.5348 Red. masses -- 5.8896 4.0060 1.5362 Frc consts -- 0.1407 0.1069 0.0464 IR Inten -- 2.8998 4.4304 0.1116 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.01 0.07 0.03 0.03 -0.02 0.03 -0.03 2 9 -0.10 -0.04 0.15 0.02 0.00 -0.00 -0.01 0.02 0.04 3 9 0.09 0.03 -0.11 0.02 0.01 0.00 0.04 0.01 -0.02 4 8 -0.03 -0.12 -0.04 0.01 -0.04 0.01 -0.02 -0.01 -0.01 5 7 -0.08 0.02 -0.17 0.01 -0.00 -0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.02 -0.11 0.04 -0.03 -0.00 0.06 -0.02 7 7 -0.08 0.14 -0.09 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 7 -0.02 0.07 0.07 -0.00 -0.01 0.01 0.02 0.00 0.01 9 7 -0.01 0.05 -0.00 -0.11 -0.02 -0.12 -0.03 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.03 -0.00 0.04 0.02 0.01 -0.01 12 6 0.03 0.08 -0.09 0.01 0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.06 0.14 0.01 0.00 -0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.10 0.16 0.02 0.03 0.06 -0.01 0.01 15 6 0.02 -0.13 -0.02 -0.06 0.04 0.06 0.00 0.06 -0.01 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.00 0.01 -0.02 0.03 17 6 0.07 0.01 0.14 0.01 0.00 -0.00 0.02 0.01 0.03 18 6 -0.01 0.04 0.00 -0.06 -0.00 -0.12 -0.00 -0.01 -0.02 19 6 -0.01 -0.02 0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.01 0.01 0.00 0.03 0.03 0.02 21 6 -0.05 -0.02 -0.08 0.01 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.02 0.05 -0.02 -0.11 -0.00 -0.04 -0.02 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.00 0.01 24 6 -0.01 0.05 0.00 -0.07 -0.02 -0.13 -0.01 -0.02 -0.01 25 6 -0.03 0.17 0.06 -0.00 -0.00 0.01 0.01 0.00 0.01 26 6 -0.01 0.03 0.00 -0.15 -0.05 -0.02 -0.02 -0.02 0.00 27 6 -0.00 0.03 0.00 0.02 0.01 -0.11 -0.01 -0.02 -0.01 28 6 0.00 -0.03 0.00 -0.10 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.02 -0.00 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.02 -0.06 -0.00 0.01 0.00 0.14 -0.03 0.01 0.02 31 6 0.01 -0.03 -0.00 -0.00 -0.01 0.12 -0.03 0.01 0.02 32 1 0.01 -0.11 -0.04 -0.06 -0.03 -0.01 0.04 -0.01 0.00 33 1 0.02 0.18 -0.16 0.01 0.00 -0.02 -0.00 0.01 -0.02 34 1 0.10 0.15 -0.03 0.02 0.01 0.01 0.02 -0.01 -0.01 35 1 0.15 -0.02 0.01 0.45 -0.04 0.25 -0.36 0.24 -0.21 36 1 0.01 0.23 -0.24 0.27 0.18 -0.27 -0.01 -0.47 0.33 37 1 -0.22 -0.08 -0.15 -0.07 -0.04 0.12 0.58 0.18 -0.06 38 1 -0.01 -0.13 -0.11 0.03 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.12 0.00 0.18 0.01 0.01 0.00 0.04 0.02 0.05 40 1 -0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.01 41 1 0.14 0.11 0.06 0.01 0.01 0.00 0.03 0.07 0.03 42 1 -0.05 -0.12 -0.12 0.01 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.04 0.11 -0.06 -0.16 0.00 -0.08 -0.03 44 1 -0.02 0.27 0.16 -0.00 0.00 0.01 0.03 0.02 0.02 45 1 -0.02 0.03 0.01 -0.26 -0.07 -0.03 -0.03 -0.03 0.00 46 1 0.00 0.05 -0.00 0.08 0.03 -0.20 -0.01 -0.03 -0.01 47 1 0.00 -0.06 0.00 -0.15 -0.06 0.21 -0.03 0.01 0.01 48 1 0.03 -0.04 -0.01 0.20 0.05 0.04 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 239.9581 240.5463 278.2167 Red. masses -- 5.5591 3.0235 6.7543 Frc consts -- 0.1886 0.1031 0.3080 IR Inten -- 0.5211 0.6046 0.7697 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.04 -0.07 0.07 -0.03 0.07 -0.08 -0.05 0.09 2 9 0.03 -0.22 0.00 0.04 -0.10 -0.07 0.07 0.00 -0.00 3 9 0.09 -0.14 -0.07 -0.02 -0.09 -0.00 0.04 0.03 -0.01 4 8 -0.03 -0.01 -0.03 0.03 -0.02 0.02 -0.01 -0.11 -0.01 5 7 -0.04 -0.04 -0.01 0.03 0.03 -0.01 -0.03 -0.06 -0.05 6 7 0.01 0.11 -0.02 -0.02 -0.09 0.02 -0.14 0.18 0.11 7 7 -0.01 -0.04 0.00 0.00 0.05 -0.01 -0.01 -0.05 -0.03 8 7 0.02 0.00 0.00 -0.02 -0.00 0.01 0.04 -0.02 0.03 9 7 0.01 -0.03 0.02 -0.01 0.02 -0.02 0.15 -0.07 -0.10 10 6 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.03 -0.02 0.02 11 6 0.02 0.03 -0.02 -0.01 -0.04 0.02 -0.09 -0.01 0.03 12 6 -0.02 -0.02 -0.00 0.01 0.02 -0.01 0.01 -0.02 -0.03 13 6 -0.00 0.03 0.05 -0.01 0.03 -0.03 -0.01 0.02 0.01 14 6 0.05 -0.07 0.07 -0.03 0.07 -0.06 -0.15 0.14 -0.08 15 6 0.00 0.10 -0.04 -0.00 -0.08 0.05 -0.11 0.04 0.09 16 6 -0.02 0.12 0.08 -0.02 0.07 -0.02 0.01 0.00 0.01 17 6 0.03 0.00 0.04 -0.03 -0.00 -0.03 0.02 0.00 -0.00 18 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.08 0.09 0.05 19 6 -0.06 0.34 0.11 -0.05 0.18 0.03 0.02 -0.02 0.01 20 6 0.05 -0.02 0.01 -0.03 -0.03 -0.02 0.03 -0.02 -0.00 21 6 -0.02 -0.02 -0.01 0.02 0.00 -0.01 -0.01 -0.06 -0.02 22 6 -0.03 -0.07 -0.02 0.04 0.06 0.01 -0.08 0.05 0.05 23 6 0.02 0.12 0.04 -0.05 0.05 0.01 0.04 -0.01 0.00 24 6 0.02 -0.04 0.02 -0.02 0.03 -0.02 0.00 -0.09 -0.04 25 6 0.03 -0.01 0.01 -0.03 0.03 0.00 0.04 -0.01 0.02 26 6 0.03 -0.03 0.00 -0.03 0.02 -0.01 0.05 -0.14 -0.09 27 6 -0.01 -0.04 0.02 0.00 0.03 -0.02 0.10 -0.14 -0.06 28 6 0.00 0.02 -0.01 -0.01 -0.02 0.02 0.04 0.04 -0.04 29 6 -0.03 0.00 -0.00 0.03 -0.00 0.00 0.09 0.02 -0.01 30 6 -0.03 0.04 -0.01 0.02 -0.03 0.02 0.08 0.21 0.00 31 6 -0.02 0.03 -0.01 0.02 -0.02 0.02 0.11 0.19 -0.01 32 1 0.04 0.05 0.01 -0.03 -0.07 -0.02 -0.11 -0.05 -0.00 33 1 -0.03 0.01 0.03 0.02 -0.00 -0.02 0.01 0.01 -0.08 34 1 -0.03 -0.05 -0.02 0.01 0.04 0.00 0.05 -0.00 -0.00 35 1 0.31 -0.29 0.16 -0.41 0.36 -0.23 -0.21 0.26 -0.07 36 1 0.11 0.10 -0.13 -0.11 -0.24 0.22 -0.18 0.23 -0.04 37 1 -0.22 -0.13 0.24 0.40 0.18 -0.26 -0.14 0.09 -0.27 38 1 -0.03 -0.01 -0.03 0.02 -0.03 -0.01 0.04 -0.11 -0.05 39 1 0.07 -0.08 0.04 -0.03 -0.05 -0.06 0.03 -0.01 0.01 40 1 -0.09 0.39 0.10 -0.04 0.20 0.05 0.01 -0.03 -0.00 41 1 0.10 -0.20 -0.03 -0.01 -0.14 -0.05 0.02 -0.04 -0.00 42 1 -0.04 -0.01 -0.01 0.03 -0.02 -0.01 -0.01 -0.09 -0.04 43 1 -0.04 -0.16 -0.01 0.05 0.14 0.00 -0.07 -0.02 0.03 44 1 0.06 -0.00 0.02 -0.05 0.03 0.01 0.06 0.02 0.06 45 1 0.04 -0.03 0.01 -0.05 0.02 -0.01 0.10 -0.24 -0.11 46 1 -0.02 -0.06 0.03 0.02 0.05 -0.04 0.15 -0.20 -0.13 47 1 0.02 0.04 -0.03 -0.02 -0.03 0.04 0.01 0.03 0.01 48 1 -0.05 0.01 -0.00 0.05 -0.00 0.00 0.06 0.02 -0.01 22 23 24 A A A Frequencies -- 285.3002 287.5354 302.0796 Red. masses -- 7.3519 4.5245 8.4308 Frc consts -- 0.3526 0.2204 0.4533 IR Inten -- 0.6729 0.3590 5.9599 Atom AN X Y Z X Y Z X Y Z 1 16 0.18 -0.06 -0.06 -0.09 -0.09 -0.05 -0.03 0.07 -0.08 2 9 -0.04 0.00 -0.01 -0.04 -0.00 -0.01 -0.20 -0.05 -0.00 3 9 -0.03 -0.02 0.01 -0.03 -0.02 0.02 -0.10 -0.05 0.14 4 8 -0.01 0.07 -0.02 0.08 0.01 0.09 0.41 -0.13 0.24 5 7 -0.01 -0.01 -0.00 0.06 0.11 0.04 0.04 -0.01 -0.14 6 7 0.09 0.10 -0.02 -0.02 -0.05 -0.02 0.02 0.13 -0.03 7 7 -0.00 -0.00 -0.00 0.01 0.11 0.02 -0.01 0.07 -0.11 8 7 0.00 0.00 -0.00 -0.07 0.03 -0.02 0.01 -0.06 0.07 9 7 -0.13 -0.17 0.06 0.07 -0.03 -0.04 -0.02 -0.01 0.03 10 6 0.03 0.01 -0.02 0.01 -0.01 0.03 0.07 -0.03 0.08 11 6 0.08 0.02 -0.03 -0.00 -0.06 -0.01 0.00 -0.01 0.05 12 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 0.02 0.02 0.00 13 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.03 -0.01 14 6 -0.08 -0.01 -0.02 0.22 -0.16 0.07 -0.04 0.11 -0.04 15 6 0.11 -0.01 -0.05 -0.02 -0.07 -0.02 0.02 0.10 -0.04 16 6 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.02 0.01 -0.04 17 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.05 0.15 0.01 -0.05 0.04 0.01 0.01 0.00 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 20 6 -0.02 0.01 -0.00 -0.02 0.01 0.00 -0.04 -0.03 -0.02 21 6 -0.00 0.00 -0.00 0.02 0.08 0.02 0.07 -0.10 -0.05 22 6 0.08 0.29 0.04 -0.12 0.14 0.03 0.01 -0.12 -0.05 23 6 -0.03 0.00 -0.01 -0.02 0.00 -0.00 -0.06 -0.02 -0.02 24 6 0.05 -0.08 0.01 -0.01 -0.03 -0.01 0.02 -0.01 0.03 25 6 0.00 -0.00 -0.00 -0.07 0.04 -0.02 -0.03 0.06 0.04 26 6 0.02 -0.20 0.03 0.02 -0.06 -0.04 0.02 0.00 0.03 27 6 -0.04 -0.19 -0.01 0.04 -0.06 -0.02 -0.01 -0.01 0.03 28 6 -0.05 -0.01 0.05 0.02 0.01 -0.02 0.00 0.00 0.00 29 6 -0.10 -0.04 0.01 0.04 0.00 -0.01 -0.03 -0.00 0.01 30 6 -0.17 0.15 0.09 0.04 0.09 -0.01 -0.03 -0.01 -0.00 31 6 -0.19 0.11 0.09 0.05 0.08 -0.01 -0.04 -0.01 -0.01 32 1 0.11 0.05 0.02 -0.01 -0.08 -0.02 0.06 -0.06 0.08 33 1 -0.00 0.01 0.03 -0.00 -0.03 0.07 0.01 -0.01 0.08 34 1 -0.01 -0.02 -0.02 -0.06 0.08 0.03 -0.09 0.11 0.00 35 1 -0.04 -0.12 -0.05 0.22 -0.13 0.09 -0.02 0.17 0.02 36 1 -0.12 0.15 0.01 0.29 -0.42 0.00 -0.05 0.23 -0.06 37 1 -0.23 -0.07 -0.03 0.39 -0.04 0.24 -0.10 0.05 -0.15 38 1 -0.03 0.07 0.02 0.05 -0.00 0.05 0.35 -0.17 -0.01 39 1 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.00 -0.04 40 1 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.03 41 1 -0.02 0.02 -0.00 -0.02 0.02 0.00 -0.01 -0.02 -0.03 42 1 -0.00 0.00 -0.00 0.05 0.09 0.04 0.12 -0.21 -0.08 43 1 0.07 0.39 0.04 -0.16 0.24 0.07 0.01 -0.24 -0.06 44 1 0.01 -0.00 -0.01 -0.13 0.01 -0.05 -0.08 0.13 0.11 45 1 0.03 -0.33 -0.01 0.05 -0.12 -0.06 0.02 0.03 0.03 46 1 -0.06 -0.30 0.04 0.06 -0.09 -0.06 -0.03 -0.01 0.06 47 1 -0.01 0.02 -0.00 0.01 0.00 -0.01 0.02 0.02 -0.02 48 1 -0.07 -0.05 0.01 0.03 -0.01 -0.01 -0.04 -0.00 0.01 25 26 27 A A A Frequencies -- 321.3515 343.6876 361.0354 Red. masses -- 8.1653 7.2005 4.5476 Frc consts -- 0.4968 0.5011 0.3492 IR Inten -- 2.5435 10.8776 3.9710 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.00 0.01 -0.00 -0.00 -0.03 -0.03 2 9 -0.27 -0.09 0.09 0.22 0.08 -0.04 0.05 -0.03 -0.03 3 9 0.00 -0.03 0.16 -0.02 0.03 -0.21 -0.09 0.08 -0.09 4 8 0.02 0.39 -0.05 -0.04 0.25 0.23 0.07 -0.00 0.01 5 7 -0.03 -0.11 -0.12 0.08 -0.04 -0.20 -0.11 -0.09 -0.02 6 7 -0.04 -0.06 0.05 -0.00 0.01 -0.00 0.02 -0.07 -0.03 7 7 -0.03 -0.07 -0.09 0.00 0.07 -0.17 -0.04 -0.12 0.00 8 7 0.08 -0.05 0.04 0.05 -0.10 0.07 0.06 0.02 0.00 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.10 0.11 -0.11 -0.06 -0.03 0.08 0.04 0.08 0.03 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.06 0.03 12 6 0.02 -0.04 -0.04 -0.06 -0.05 0.03 0.16 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.06 0.01 -0.04 0.21 0.07 14 6 -0.01 -0.07 0.04 0.00 -0.04 0.02 0.07 0.04 0.08 15 6 -0.04 -0.04 0.06 -0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.04 -0.03 0.02 -0.04 0.07 0.02 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.10 0.06 18 6 -0.03 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.06 -0.09 -0.02 0.09 -0.04 -0.06 0.02 20 6 0.04 -0.02 -0.04 -0.05 -0.00 0.09 -0.01 -0.18 0.01 21 6 0.03 -0.12 -0.06 0.13 -0.16 -0.10 -0.08 -0.04 -0.02 22 6 -0.02 0.03 0.04 0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.03 -0.07 -0.01 0.06 -0.06 -0.11 0.00 24 6 -0.04 0.01 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.03 0.05 0.02 0.08 -0.02 0.02 26 6 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.00 -0.00 0.01 0.01 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 29 6 0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 31 6 0.06 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 32 1 -0.11 0.21 -0.11 0.02 -0.04 0.02 -0.02 0.08 0.04 33 1 -0.01 0.00 0.09 -0.05 -0.18 0.13 0.15 0.30 -0.28 34 1 -0.09 -0.10 -0.12 -0.24 0.14 0.04 0.44 0.06 0.11 35 1 -0.04 -0.19 -0.05 0.06 -0.11 0.04 0.08 0.06 0.09 36 1 -0.03 -0.15 0.11 0.01 0.00 -0.02 0.11 -0.07 0.04 37 1 0.01 -0.02 0.17 -0.07 -0.06 0.06 0.15 0.08 0.13 38 1 -0.10 0.39 0.14 -0.25 0.21 0.25 0.12 0.00 -0.02 39 1 0.03 0.06 0.03 -0.06 -0.01 0.01 -0.11 0.14 0.04 40 1 0.06 0.04 -0.06 -0.07 -0.01 0.12 0.00 -0.09 0.05 41 1 0.08 -0.02 -0.06 -0.10 0.01 0.11 0.02 -0.30 -0.02 42 1 0.03 -0.17 -0.08 0.21 -0.29 -0.11 -0.13 -0.03 -0.04 43 1 -0.02 0.07 0.04 0.01 -0.02 -0.01 -0.05 0.14 0.03 44 1 0.07 0.04 0.07 -0.11 0.14 0.11 0.17 0.00 0.05 45 1 -0.07 -0.01 -0.06 0.01 0.00 0.00 0.01 -0.01 0.00 46 1 0.05 0.03 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.00 0.00 -0.00 0.00 0.01 -0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 389.8691 402.9721 407.5179 Red. masses -- 6.4857 4.9190 3.0038 Frc consts -- 0.5808 0.4706 0.2939 IR Inten -- 0.6637 6.6456 0.4691 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.08 -0.06 -0.06 -0.05 0.01 0.01 0.01 2 9 -0.01 -0.00 0.06 -0.00 0.01 -0.00 -0.00 -0.00 0.01 3 9 -0.06 0.01 -0.22 -0.01 -0.07 -0.05 0.00 0.01 -0.00 4 8 0.25 0.07 -0.06 0.04 0.02 -0.03 0.01 -0.01 -0.01 5 7 -0.03 0.03 0.09 -0.01 -0.03 0.01 0.01 0.01 -0.00 6 7 -0.00 0.09 0.08 0.05 -0.09 -0.03 -0.01 0.01 0.00 7 7 -0.00 -0.00 0.08 0.01 -0.05 0.02 0.00 0.01 -0.00 8 7 -0.04 0.06 -0.04 0.03 -0.02 0.00 -0.01 0.00 0.00 9 7 -0.00 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.01 0.00 10 6 0.14 0.02 -0.12 0.04 0.04 -0.01 -0.00 -0.00 -0.01 11 6 0.07 -0.03 -0.15 0.03 0.16 0.13 -0.00 -0.02 -0.02 12 6 0.06 0.01 -0.05 0.04 0.04 -0.03 -0.02 -0.01 0.00 13 6 0.06 -0.08 -0.01 0.06 -0.18 -0.04 -0.01 0.03 0.01 14 6 -0.06 -0.13 -0.13 -0.01 0.22 0.15 -0.00 -0.03 -0.02 15 6 0.01 -0.02 0.01 0.03 0.05 0.01 -0.01 0.00 -0.00 16 6 0.02 -0.04 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.05 -0.10 0.04 0.03 -0.19 -0.04 -0.01 0.03 0.01 18 6 0.01 0.02 0.04 0.01 -0.04 0.01 0.00 -0.00 -0.00 19 6 -0.05 -0.02 0.10 -0.01 0.02 0.01 0.00 -0.00 0.01 20 6 -0.09 0.01 0.15 -0.05 0.15 0.07 0.01 -0.03 -0.00 21 6 -0.05 0.10 0.05 -0.01 -0.03 0.01 0.00 0.00 0.00 22 6 0.03 -0.10 0.03 -0.07 0.08 0.04 0.01 -0.02 -0.01 23 6 -0.12 -0.01 0.10 -0.06 0.10 0.04 0.01 -0.02 0.00 24 6 -0.03 0.02 -0.05 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.01 -0.01 -0.02 0.03 -0.04 0.01 -0.01 0.00 -0.00 26 6 -0.05 0.00 -0.04 -0.03 -0.04 -0.04 0.04 -0.19 -0.04 27 6 0.00 -0.01 -0.06 -0.01 0.07 -0.03 -0.04 0.20 0.05 28 6 -0.03 -0.03 -0.00 -0.04 0.06 0.01 -0.04 0.20 0.05 29 6 0.02 0.01 -0.02 0.02 -0.03 -0.03 0.04 -0.20 -0.04 30 6 0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.01 0.00 -0.01 -0.00 32 1 0.01 0.02 -0.17 0.02 0.22 0.17 -0.01 -0.02 -0.03 33 1 0.05 0.10 -0.07 0.05 0.08 -0.15 -0.03 -0.04 0.06 34 1 0.14 -0.10 -0.06 0.17 0.01 0.01 -0.08 -0.02 -0.02 35 1 -0.12 -0.26 -0.25 0.01 0.27 0.19 -0.00 -0.04 -0.03 36 1 -0.13 -0.09 0.01 0.00 0.26 0.13 -0.00 -0.04 -0.02 37 1 -0.12 -0.14 -0.08 -0.01 0.20 0.09 -0.00 -0.03 -0.01 38 1 0.23 0.07 -0.03 0.00 0.01 -0.05 0.02 -0.00 -0.00 39 1 -0.11 -0.11 -0.02 0.03 -0.27 -0.08 -0.01 0.05 0.01 40 1 0.05 -0.01 0.19 0.02 0.00 0.03 0.00 -0.00 0.01 41 1 -0.13 0.05 0.18 -0.07 0.25 0.09 0.00 -0.05 -0.01 42 1 -0.09 0.17 0.06 -0.02 -0.02 0.01 0.01 0.00 0.00 43 1 0.04 -0.19 0.01 -0.12 0.18 0.09 0.01 0.01 -0.01 44 1 0.02 -0.06 -0.07 0.06 -0.04 0.01 -0.02 0.00 -0.00 45 1 -0.08 0.01 -0.04 -0.04 -0.10 -0.06 0.10 -0.44 -0.10 46 1 0.02 -0.02 -0.10 -0.01 0.14 -0.03 -0.09 0.40 0.10 47 1 -0.04 -0.05 0.02 -0.06 0.11 0.05 -0.08 0.42 0.10 48 1 0.06 0.02 -0.02 0.05 -0.07 -0.03 0.09 -0.44 -0.10 31 32 33 A A A Frequencies -- 415.7317 447.3085 469.6782 Red. masses -- 2.6170 5.9119 5.1770 Frc consts -- 0.2665 0.6969 0.6729 IR Inten -- 2.3869 0.3075 0.6801 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.01 -0.09 -0.01 -0.03 -0.01 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.00 -0.00 -0.00 3 9 -0.03 -0.05 0.07 -0.03 0.01 0.04 -0.00 0.00 -0.01 4 8 -0.07 0.06 0.10 -0.07 -0.07 0.01 -0.01 0.00 -0.03 5 7 -0.04 -0.02 0.01 0.01 0.01 -0.02 0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.22 0.01 0.13 0.02 -0.12 -0.04 7 7 -0.02 -0.02 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.02 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 0.00 -0.01 -0.00 -0.06 -0.01 -0.03 0.03 -0.12 -0.03 10 6 -0.01 -0.04 0.09 0.01 -0.03 0.06 0.01 0.02 -0.00 11 6 0.02 -0.08 -0.01 0.14 0.00 -0.01 -0.01 0.02 0.04 12 6 0.17 0.08 0.01 -0.03 -0.00 0.05 -0.01 0.00 0.00 13 6 0.01 -0.05 0.01 -0.00 0.02 0.03 0.01 0.00 -0.00 14 6 -0.01 -0.07 -0.05 -0.02 -0.01 -0.01 0.01 0.05 0.05 15 6 0.00 -0.03 -0.01 0.14 0.03 -0.02 0.01 -0.06 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 0.00 -0.01 17 6 0.04 -0.06 -0.01 -0.01 0.10 0.04 0.00 -0.01 -0.00 18 6 -0.01 0.02 0.00 0.13 -0.01 0.18 -0.02 0.06 0.00 19 6 -0.01 0.02 -0.06 -0.02 0.03 -0.03 0.00 -0.00 0.00 20 6 0.01 0.07 -0.03 0.03 -0.06 -0.04 -0.00 0.00 0.01 21 6 -0.04 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.06 -0.01 0.01 -0.06 0.20 0.02 -0.14 -0.04 23 6 -0.01 0.05 -0.04 0.00 -0.05 -0.05 -0.01 0.00 0.01 24 6 -0.00 0.01 0.00 -0.04 0.04 -0.16 -0.06 0.31 0.08 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 0.00 -0.02 -0.00 -0.11 0.01 -0.13 -0.00 0.02 0.01 27 6 -0.00 0.01 0.00 -0.02 0.04 -0.20 -0.01 0.03 0.02 28 6 -0.00 0.01 0.00 -0.08 -0.02 0.00 0.04 -0.19 -0.04 29 6 0.00 -0.02 -0.00 0.06 0.02 -0.10 0.04 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 -0.00 0.03 -0.02 0.10 0.02 31 6 -0.00 0.01 0.00 0.03 -0.01 0.15 -0.06 0.30 0.06 32 1 0.03 -0.11 -0.02 0.22 -0.04 0.04 -0.02 0.04 0.04 33 1 0.20 0.25 -0.45 -0.03 -0.03 0.15 -0.02 -0.01 0.06 34 1 0.56 0.19 0.23 -0.12 0.02 0.02 -0.06 -0.02 -0.03 35 1 0.00 -0.09 -0.05 -0.06 -0.10 -0.09 0.02 0.09 0.07 36 1 -0.02 -0.03 -0.04 -0.08 0.10 0.10 0.03 0.03 0.02 37 1 -0.04 -0.09 -0.06 -0.11 -0.06 -0.04 0.04 0.05 0.03 38 1 -0.17 0.04 0.13 -0.07 -0.07 -0.02 0.01 0.01 -0.02 39 1 0.06 -0.10 -0.00 -0.02 0.19 0.07 -0.01 -0.01 -0.01 40 1 -0.04 0.00 -0.09 -0.05 0.09 -0.04 0.02 -0.01 0.01 41 1 0.05 0.11 -0.04 0.08 -0.06 -0.06 -0.01 -0.00 0.01 42 1 -0.07 0.04 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.10 -0.02 -0.13 -0.11 0.31 0.03 -0.15 -0.05 44 1 0.06 0.01 -0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 0.01 -0.04 -0.01 -0.25 -0.03 -0.14 0.05 -0.19 -0.04 46 1 -0.00 0.02 0.00 0.03 0.06 -0.27 0.03 -0.17 -0.03 47 1 -0.00 0.02 0.00 -0.12 -0.06 0.06 0.10 -0.47 -0.11 48 1 0.01 -0.05 -0.01 0.19 0.04 -0.09 0.09 -0.48 -0.11 34 35 36 A A A Frequencies -- 482.9826 519.4790 529.7993 Red. masses -- 3.1165 6.6850 5.4762 Frc consts -- 0.4283 1.0629 0.9056 IR Inten -- 9.3522 5.0744 26.3861 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.02 0.23 0.00 0.21 0.02 -0.04 0.16 3 9 0.00 -0.02 -0.00 -0.21 -0.05 0.02 0.16 0.03 0.01 4 8 -0.00 -0.03 -0.01 0.06 0.00 -0.05 0.11 0.03 0.12 5 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 6 7 0.02 0.00 0.02 -0.02 -0.00 -0.02 0.05 -0.06 0.05 7 7 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 9 7 -0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.04 -0.03 0.00 10 6 -0.01 0.03 0.01 0.05 0.03 -0.03 -0.18 -0.03 -0.09 11 6 -0.01 0.00 -0.04 0.02 0.03 -0.02 -0.09 0.03 -0.04 12 6 -0.02 0.00 0.04 -0.03 -0.01 0.00 -0.01 -0.03 -0.15 13 6 -0.04 0.19 0.05 -0.02 -0.04 0.13 -0.19 -0.01 -0.08 14 6 0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.21 0.05 0.02 -0.05 0.18 -0.04 -0.02 0.13 17 6 0.04 -0.19 -0.04 -0.05 -0.05 0.14 -0.12 0.00 -0.13 18 6 0.02 -0.00 0.02 -0.02 -0.00 -0.02 0.06 -0.04 0.05 19 6 0.03 -0.15 -0.04 0.03 0.06 -0.21 -0.00 -0.02 0.04 20 6 -0.02 0.10 0.02 -0.01 0.05 -0.22 -0.09 0.02 -0.16 21 6 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.02 -0.01 0.01 -0.03 0.03 0.02 0.07 23 6 -0.03 0.11 0.03 -0.09 0.05 -0.26 0.11 0.03 -0.00 24 6 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.03 0.03 -0.03 25 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.01 26 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 -0.00 0.02 0.01 0.03 -0.04 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.02 -0.01 29 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.04 30 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 31 6 -0.00 -0.00 0.02 0.00 0.01 -0.02 -0.03 0.02 0.07 32 1 -0.00 -0.01 -0.04 -0.00 0.05 -0.03 -0.05 -0.01 -0.02 33 1 -0.04 -0.02 0.17 -0.05 -0.03 0.18 0.05 -0.05 -0.58 34 1 -0.13 -0.01 -0.01 -0.16 -0.07 -0.09 0.33 0.04 0.03 35 1 0.01 -0.07 -0.04 -0.01 -0.04 -0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 -0.01 -0.01 0.03 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.04 0.01 0.02 0.04 38 1 -0.11 -0.06 -0.14 0.17 0.03 -0.00 0.09 0.02 0.08 39 1 0.13 -0.57 -0.14 0.08 -0.04 0.26 -0.03 -0.01 -0.06 40 1 0.12 -0.56 -0.15 -0.18 0.07 -0.38 -0.16 -0.05 -0.11 41 1 0.01 0.01 -0.00 0.29 0.15 -0.31 -0.25 -0.03 -0.11 42 1 -0.00 -0.04 -0.02 0.01 -0.00 0.01 0.00 0.05 0.03 43 1 -0.00 -0.01 0.04 0.01 0.02 -0.04 -0.03 0.08 0.12 44 1 0.01 0.02 0.02 -0.01 -0.01 -0.00 0.01 -0.03 -0.02 45 1 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.02 46 1 0.00 0.01 -0.02 -0.00 -0.00 0.02 0.01 0.02 -0.04 47 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.04 -0.03 -0.03 48 1 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.07 -0.02 -0.04 37 38 39 A A A Frequencies -- 541.5608 572.7170 573.3766 Red. masses -- 8.7488 7.0976 4.4110 Frc consts -- 1.5118 1.3716 0.8544 IR Inten -- 12.4714 1.7951 19.1513 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.00 0.01 0.01 0.00 -0.03 0.03 2 9 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.04 3 9 0.02 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.02 4 8 0.01 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.05 -0.00 0.02 -0.03 0.00 -0.03 -0.01 0.02 -0.01 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 7 0.28 0.09 -0.15 -0.09 0.03 -0.12 0.02 -0.12 -0.04 10 6 -0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 11 6 0.01 0.01 -0.01 -0.02 -0.01 0.02 0.01 0.03 -0.05 12 6 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 13 6 -0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.02 14 6 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.03 15 6 0.02 0.03 -0.03 -0.01 -0.04 -0.01 -0.02 0.11 0.01 16 6 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.03 -0.02 -0.02 17 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.03 0.00 0.03 18 6 -0.08 -0.05 0.11 -0.01 0.03 -0.02 0.01 -0.08 -0.03 19 6 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.03 -0.00 0.00 20 6 -0.01 0.00 -0.02 -0.00 -0.00 0.00 0.03 0.00 0.02 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.06 -0.01 0.13 -0.01 -0.01 -0.04 -0.02 0.08 -0.00 23 6 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.24 -0.07 0.10 0.07 0.01 0.12 0.04 -0.15 -0.02 25 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.00 0.06 -0.03 0.11 -0.01 0.08 0.04 27 6 -0.17 -0.07 0.15 0.09 -0.02 0.09 -0.01 0.10 0.04 28 6 -0.25 -0.05 -0.04 -0.13 0.03 -0.19 -0.01 -0.05 -0.03 29 6 -0.12 -0.07 0.15 -0.07 0.06 -0.24 0.00 -0.06 -0.04 30 6 0.08 0.03 -0.05 -0.09 0.06 -0.14 0.04 -0.24 -0.07 31 6 0.29 0.08 -0.05 0.24 -0.13 0.49 -0.04 0.33 0.13 32 1 0.04 -0.00 0.01 -0.04 -0.00 0.02 0.02 0.01 -0.05 33 1 0.00 -0.01 -0.06 -0.00 0.00 0.02 -0.00 0.01 0.03 34 1 0.04 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.02 0.05 0.04 -0.01 -0.10 -0.09 36 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.03 -0.03 0.01 37 1 -0.01 -0.01 -0.00 0.03 0.01 -0.01 -0.04 -0.02 0.03 38 1 -0.01 -0.00 -0.00 0.04 0.02 0.03 -0.01 -0.03 -0.04 39 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.04 0.00 0.04 40 1 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.04 0.02 0.00 41 1 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.06 0.01 0.02 42 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 43 1 0.04 0.00 0.14 0.03 -0.02 -0.07 -0.01 0.11 -0.01 44 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 1 -0.17 -0.03 0.00 0.27 -0.06 0.11 -0.07 0.47 0.13 46 1 -0.12 -0.04 0.08 -0.01 -0.14 0.24 -0.10 0.46 0.14 47 1 -0.37 -0.11 0.13 -0.01 0.04 -0.37 -0.06 0.29 0.03 48 1 -0.34 -0.10 0.13 -0.24 -0.03 -0.27 -0.09 0.26 0.04 40 41 42 A A A Frequencies -- 588.6537 596.8395 619.2700 Red. masses -- 4.5852 1.7916 5.6446 Frc consts -- 0.9361 0.3760 1.2754 IR Inten -- 1.0206 86.5522 4.2061 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 -0.06 0.01 0.03 -0.05 -0.06 -0.03 0.09 2 9 -0.04 -0.05 0.13 0.01 0.00 -0.03 0.02 -0.06 -0.03 3 9 -0.03 0.02 -0.09 -0.00 -0.00 0.02 0.00 0.06 0.02 4 8 -0.07 0.02 0.01 -0.01 0.04 -0.04 0.01 0.05 0.03 5 7 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 6 7 -0.01 0.06 0.04 -0.01 0.02 0.04 0.04 0.03 -0.12 7 7 -0.01 0.00 -0.01 0.01 0.02 0.02 0.02 0.04 0.04 8 7 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.02 9 7 -0.00 -0.03 -0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 10 6 0.04 -0.03 0.03 0.00 -0.02 -0.03 0.02 -0.11 -0.04 11 6 -0.01 -0.11 0.12 -0.04 -0.05 0.06 0.17 -0.03 0.07 12 6 0.02 -0.00 0.04 -0.01 -0.03 -0.07 -0.02 -0.09 -0.11 13 6 0.08 0.04 -0.08 -0.02 -0.00 0.02 0.00 -0.08 -0.01 14 6 0.01 0.03 0.05 -0.00 0.02 0.03 0.01 0.05 0.05 15 6 0.04 -0.19 0.00 -0.00 -0.11 0.01 0.12 0.02 -0.02 16 6 0.18 0.07 0.03 -0.05 0.03 0.01 -0.10 0.32 0.09 17 6 -0.12 0.01 -0.09 0.04 -0.01 0.02 0.00 -0.02 -0.00 18 6 -0.01 0.06 0.03 -0.00 0.04 0.03 -0.01 0.02 -0.07 19 6 0.20 0.04 -0.03 -0.05 -0.03 0.00 -0.02 0.00 0.01 20 6 -0.13 -0.02 -0.06 0.04 0.00 0.02 -0.01 0.07 0.01 21 6 -0.01 0.00 -0.01 0.01 0.02 0.02 0.02 0.05 0.02 22 6 0.01 -0.03 0.02 0.02 -0.02 0.03 -0.05 0.00 -0.09 23 6 -0.03 -0.03 0.01 0.00 0.01 -0.00 0.07 -0.29 -0.07 24 6 0.02 -0.08 -0.03 0.01 -0.03 -0.02 -0.01 -0.01 0.02 25 6 -0.00 0.01 0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.04 -0.02 0.04 27 6 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 28 6 0.01 0.01 0.01 0.02 0.01 0.00 -0.06 -0.01 0.00 29 6 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 30 6 0.02 -0.10 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 -0.01 31 6 -0.03 0.08 0.02 -0.01 0.02 0.01 0.02 0.01 -0.04 32 1 -0.03 -0.07 0.13 -0.07 -0.02 0.06 0.21 -0.01 0.11 33 1 0.02 0.00 0.03 -0.01 -0.03 -0.06 -0.00 -0.08 -0.24 34 1 0.02 0.02 0.05 0.00 -0.06 -0.08 0.10 -0.08 -0.05 35 1 0.01 0.22 0.16 0.02 0.14 0.12 -0.06 0.06 -0.00 36 1 0.03 0.08 -0.03 0.03 0.02 -0.04 -0.08 0.25 0.18 37 1 0.06 -0.01 -0.13 0.04 0.01 -0.05 -0.09 -0.05 -0.13 38 1 -0.37 -0.05 -0.10 0.70 0.23 0.50 -0.20 0.01 0.04 39 1 -0.21 -0.01 -0.18 0.09 0.01 0.07 -0.01 0.05 0.02 40 1 0.31 0.02 0.07 -0.06 -0.08 -0.03 -0.04 -0.02 -0.02 41 1 -0.21 -0.03 -0.03 0.06 0.02 0.01 -0.10 0.46 0.11 42 1 -0.02 -0.00 -0.02 0.04 0.04 0.04 0.05 0.12 0.07 43 1 0.01 -0.22 0.01 0.00 -0.13 0.04 0.03 0.02 -0.15 44 1 0.01 0.02 0.00 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 45 1 -0.04 0.19 0.04 -0.01 0.07 0.00 -0.03 -0.01 0.04 46 1 -0.03 0.18 0.03 -0.01 0.07 0.00 0.00 -0.00 0.04 47 1 -0.03 0.20 0.05 0.00 0.09 0.02 -0.07 -0.00 0.01 48 1 -0.02 0.18 0.04 0.01 0.08 0.02 -0.05 0.00 0.00 43 44 45 A A A Frequencies -- 626.2672 631.8828 645.5956 Red. masses -- 2.0160 5.3621 3.1881 Frc consts -- 0.4659 1.2614 0.7829 IR Inten -- 80.2368 11.3173 20.6609 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 0.05 -0.05 -0.00 0.11 -0.01 -0.01 -0.02 2 9 -0.02 -0.01 0.04 0.01 0.04 0.00 -0.01 0.02 -0.01 3 9 -0.01 -0.00 -0.03 0.11 -0.02 0.03 -0.05 -0.03 -0.01 4 8 -0.08 -0.04 0.01 0.04 0.00 -0.02 0.01 0.06 0.03 5 7 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.04 -0.05 -0.02 6 7 0.03 0.01 -0.06 0.06 0.05 -0.12 -0.01 0.00 0.00 7 7 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.05 0.06 0.06 8 7 0.00 -0.00 0.01 0.01 0.00 0.00 -0.04 0.00 -0.04 9 7 0.02 0.01 -0.00 0.04 0.00 -0.01 -0.00 0.00 0.00 10 6 -0.00 -0.02 0.04 0.01 0.03 -0.00 0.00 -0.11 -0.05 11 6 0.07 -0.01 -0.00 0.13 0.05 0.01 0.02 -0.07 0.07 12 6 0.01 0.02 0.03 0.00 0.02 0.01 -0.03 -0.11 -0.13 13 6 0.02 0.03 -0.03 -0.11 0.02 0.00 0.04 -0.00 0.02 14 6 0.00 -0.02 -0.02 0.03 0.05 0.06 -0.01 0.01 0.02 15 6 0.03 0.12 -0.01 0.17 -0.21 -0.10 -0.01 0.08 0.05 16 6 0.08 0.00 -0.01 -0.08 -0.14 0.00 0.03 0.02 -0.01 17 6 -0.04 -0.00 -0.05 -0.07 0.06 -0.03 0.03 0.11 0.07 18 6 0.01 -0.05 -0.04 -0.03 0.16 -0.02 0.01 -0.06 -0.02 19 6 0.08 0.00 -0.01 -0.10 -0.08 0.03 0.05 -0.06 -0.04 20 6 -0.05 -0.03 -0.02 -0.02 -0.07 -0.10 0.07 -0.10 0.03 21 6 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.04 0.06 0.04 22 6 -0.02 0.02 -0.03 -0.03 -0.04 -0.08 -0.01 0.01 -0.00 23 6 -0.02 0.06 0.03 0.01 0.23 0.05 -0.07 0.19 0.04 24 6 -0.01 0.01 0.01 -0.00 -0.04 0.01 0.00 0.01 0.00 25 6 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.02 0.00 -0.02 26 6 -0.02 0.01 0.02 -0.04 -0.06 0.03 -0.00 0.01 0.01 27 6 -0.00 0.01 0.01 0.01 -0.03 0.02 0.01 0.01 0.00 28 6 -0.03 -0.02 -0.00 -0.08 0.01 0.01 -0.00 -0.01 -0.00 29 6 -0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 30 6 -0.00 0.02 0.00 0.01 -0.05 -0.02 -0.00 0.02 0.00 31 6 0.01 -0.00 -0.02 0.01 0.03 -0.04 -0.00 -0.00 -0.01 32 1 0.12 -0.07 0.02 0.17 0.05 0.05 0.03 -0.05 0.08 33 1 0.01 0.05 0.02 -0.00 0.01 0.07 -0.02 -0.09 -0.26 34 1 0.03 0.05 0.06 -0.04 -0.01 -0.03 0.08 -0.12 -0.08 35 1 -0.02 -0.07 -0.07 -0.01 -0.01 -0.00 -0.04 0.13 0.06 36 1 -0.04 0.05 0.04 -0.01 0.09 0.13 -0.03 0.14 0.03 37 1 -0.06 -0.05 -0.04 -0.01 0.03 0.05 -0.03 -0.05 -0.16 38 1 0.70 0.16 0.51 -0.04 -0.03 -0.11 -0.44 -0.04 -0.11 39 1 -0.04 0.02 -0.05 -0.01 -0.03 -0.01 0.03 -0.01 0.02 40 1 0.15 -0.06 0.03 -0.20 -0.21 -0.12 0.15 -0.29 -0.05 41 1 -0.08 -0.11 -0.02 -0.03 -0.43 -0.15 0.21 -0.41 -0.08 42 1 0.04 -0.00 0.01 -0.03 -0.03 -0.02 0.12 0.17 0.12 43 1 -0.01 0.15 -0.03 0.11 -0.31 -0.21 -0.04 0.13 0.03 44 1 -0.03 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.02 -0.04 45 1 -0.01 -0.05 0.01 -0.06 0.07 0.07 0.01 -0.03 0.00 46 1 0.01 -0.04 0.00 -0.01 0.07 0.05 0.01 -0.02 -0.00 47 1 -0.02 -0.08 -0.01 -0.12 0.16 0.06 0.01 -0.06 -0.02 48 1 -0.01 -0.07 -0.01 -0.07 0.15 0.04 0.01 -0.05 -0.02 46 47 48 A A A Frequencies -- 659.6657 673.7367 693.4043 Red. masses -- 7.4318 3.7859 4.0167 Frc consts -- 1.9054 1.0125 1.1379 IR Inten -- 0.2357 19.2149 11.8832 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.03 2 9 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.07 -0.01 -0.02 4 8 0.00 0.00 -0.00 0.01 0.04 -0.02 -0.02 -0.03 0.07 5 7 0.01 0.01 0.01 0.19 0.12 0.15 0.00 0.01 0.01 6 7 0.01 -0.01 0.07 -0.01 0.03 0.00 0.05 -0.15 -0.04 7 7 -0.01 -0.01 -0.01 -0.12 -0.05 -0.07 0.07 0.04 0.05 8 7 0.01 0.00 0.00 0.09 0.14 0.08 0.11 0.07 0.08 9 7 0.01 -0.01 0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.01 -0.00 0.02 -0.05 -0.04 -0.09 -0.00 -0.01 11 6 -0.03 -0.01 -0.00 0.03 -0.06 0.05 -0.04 0.07 -0.06 12 6 0.00 0.01 0.01 0.06 -0.09 -0.01 -0.06 -0.01 -0.08 13 6 0.00 0.01 0.00 0.00 -0.03 -0.00 0.04 -0.00 -0.01 14 6 -0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.03 0.00 0.03 0.00 0.03 0.03 -0.02 0.09 -0.04 16 6 0.00 -0.01 -0.00 -0.03 0.04 0.01 0.06 0.03 -0.01 17 6 0.01 -0.01 0.00 -0.00 0.03 0.01 0.06 0.02 0.02 18 6 0.01 -0.02 0.03 0.01 -0.07 -0.02 -0.04 0.23 0.06 19 6 -0.00 0.01 0.00 -0.02 -0.03 -0.00 0.07 0.02 -0.02 20 6 0.00 0.01 0.01 0.01 -0.03 -0.01 0.05 -0.01 0.06 21 6 -0.01 -0.01 -0.01 -0.16 -0.08 -0.13 -0.06 -0.05 -0.03 22 6 0.02 -0.01 0.06 -0.01 0.02 -0.00 0.01 -0.05 -0.00 23 6 0.00 -0.02 -0.00 -0.01 0.04 0.01 -0.03 -0.00 0.00 24 6 0.04 -0.01 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 0.00 0.00 -0.04 0.02 -0.03 -0.09 -0.09 -0.07 26 6 -0.17 -0.10 0.28 -0.00 0.02 0.00 0.01 -0.09 -0.02 27 6 0.36 0.07 0.05 -0.01 0.02 0.00 0.01 -0.07 -0.02 28 6 -0.30 -0.06 -0.01 0.01 -0.01 -0.00 -0.02 0.05 0.01 29 6 0.20 0.10 -0.25 -0.00 -0.02 0.00 -0.01 0.05 0.01 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.08 -0.02 31 6 -0.14 0.03 -0.25 0.00 -0.00 0.00 -0.00 0.01 -0.00 32 1 -0.05 -0.00 -0.02 0.02 -0.04 0.06 -0.00 0.02 -0.05 33 1 0.00 -0.00 0.02 0.08 -0.24 0.03 -0.03 -0.03 -0.26 34 1 -0.01 0.00 0.00 0.02 -0.12 -0.04 0.08 0.04 0.01 35 1 0.00 0.00 0.00 -0.03 0.10 0.05 0.02 -0.09 -0.05 36 1 0.01 -0.03 -0.03 -0.02 0.11 0.03 0.01 -0.08 -0.03 37 1 0.01 0.00 0.00 -0.02 -0.05 -0.13 -0.00 0.05 0.13 38 1 0.00 0.00 -0.01 0.01 0.05 0.10 0.03 -0.03 0.03 39 1 0.01 -0.01 0.00 0.01 0.03 0.02 0.05 0.02 0.01 40 1 -0.00 0.04 0.01 -0.01 -0.11 -0.04 0.16 -0.00 0.06 41 1 0.00 0.04 0.01 0.03 -0.07 -0.02 0.11 0.01 0.04 42 1 -0.02 -0.02 -0.02 -0.54 -0.32 -0.40 -0.18 -0.17 -0.14 43 1 -0.06 -0.01 0.13 -0.04 0.15 0.03 0.09 -0.38 -0.08 44 1 0.00 0.00 0.00 -0.11 -0.06 -0.10 -0.29 -0.25 -0.23 45 1 -0.09 -0.09 0.29 0.01 -0.02 -0.01 -0.02 0.04 0.01 46 1 0.33 0.04 0.09 -0.00 -0.02 -0.00 -0.00 0.02 0.00 47 1 -0.26 -0.05 -0.07 0.02 -0.08 -0.02 -0.06 0.25 0.07 48 1 0.15 0.08 -0.26 0.01 -0.07 -0.01 -0.05 0.25 0.06 49 50 51 A A A Frequencies -- 699.7907 718.4131 725.8188 Red. masses -- 4.1030 5.3283 4.4213 Frc consts -- 1.1838 1.6203 1.3723 IR Inten -- 32.5954 12.1362 9.6222 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.01 0.00 -0.09 -0.02 -0.01 0.01 2 9 0.00 0.00 -0.00 0.01 0.00 -0.03 -0.00 0.03 0.01 3 9 0.03 0.01 0.01 0.11 0.02 0.02 -0.00 0.00 0.00 4 8 0.01 0.00 -0.02 0.02 0.03 -0.09 0.01 0.04 -0.02 5 7 -0.10 -0.06 -0.08 -0.04 -0.05 -0.04 -0.00 -0.04 -0.00 6 7 -0.03 0.11 0.03 -0.06 -0.16 0.05 0.04 -0.02 -0.04 7 7 0.18 0.11 0.12 0.03 0.05 0.02 -0.01 0.04 0.02 8 7 0.15 0.08 0.11 0.01 0.02 0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.01 10 6 0.04 0.03 0.02 0.15 -0.03 0.03 0.01 -0.04 -0.03 11 6 0.01 -0.01 0.01 0.12 -0.08 0.05 0.01 -0.12 0.08 12 6 -0.02 0.07 0.01 0.09 0.03 0.14 0.05 -0.12 -0.03 13 6 -0.02 0.03 0.01 -0.01 -0.09 0.00 -0.07 0.31 0.08 14 6 0.00 -0.00 0.00 0.01 -0.03 -0.02 0.00 -0.02 0.02 15 6 0.02 -0.10 -0.01 -0.08 0.18 0.20 0.03 0.10 0.01 16 6 -0.02 -0.03 -0.00 -0.08 0.05 0.03 0.05 -0.25 -0.06 17 6 -0.03 -0.02 -0.01 -0.13 -0.01 0.02 0.02 -0.08 -0.02 18 6 0.03 -0.14 -0.03 -0.07 0.11 0.00 0.01 0.03 -0.00 19 6 -0.03 0.00 0.01 -0.06 -0.04 0.00 -0.03 0.07 0.02 20 6 -0.03 0.02 -0.02 -0.09 -0.03 -0.10 -0.02 0.13 0.03 21 6 -0.03 -0.05 -0.02 0.01 0.01 -0.01 -0.00 0.03 -0.01 22 6 -0.01 0.03 0.00 0.01 -0.06 -0.03 0.00 -0.03 -0.02 23 6 0.02 -0.01 -0.01 0.04 0.04 0.00 0.03 -0.11 -0.03 24 6 0.01 -0.03 -0.01 -0.02 0.08 0.03 -0.00 0.04 0.01 25 6 -0.14 -0.15 -0.11 -0.04 -0.00 -0.02 -0.03 0.03 -0.01 26 6 -0.01 0.05 0.01 0.04 -0.06 -0.03 -0.00 -0.03 0.00 27 6 -0.01 0.05 0.01 0.04 -0.07 -0.00 -0.01 -0.03 -0.01 28 6 0.01 -0.04 -0.01 0.02 0.07 0.00 -0.01 0.02 0.01 29 6 0.01 -0.04 -0.01 0.00 0.06 0.01 -0.02 0.02 0.01 30 6 -0.01 0.06 0.01 0.02 -0.10 -0.03 0.01 -0.05 -0.01 31 6 0.00 -0.01 -0.00 -0.02 0.02 0.02 0.01 0.01 -0.00 32 1 -0.00 0.00 0.01 0.02 -0.06 -0.02 0.05 -0.08 0.14 33 1 -0.06 0.18 0.07 0.03 0.16 0.39 0.04 -0.12 0.04 34 1 -0.04 0.06 0.00 -0.09 0.00 0.05 -0.01 -0.18 -0.09 35 1 0.01 0.02 0.02 -0.11 -0.03 -0.12 -0.02 0.19 0.11 36 1 0.01 -0.00 -0.00 -0.11 0.20 0.17 -0.01 0.13 -0.02 37 1 0.02 -0.00 -0.01 -0.11 -0.14 -0.23 0.00 -0.10 -0.24 38 1 -0.09 -0.03 -0.10 -0.02 0.03 0.01 -0.11 0.03 0.02 39 1 -0.03 -0.05 -0.02 -0.14 0.07 0.04 0.11 -0.42 -0.10 40 1 -0.08 0.05 -0.01 -0.15 -0.14 -0.12 -0.11 0.42 0.11 41 1 -0.05 0.00 -0.02 -0.16 -0.01 -0.07 0.03 -0.10 -0.03 42 1 -0.09 -0.13 -0.08 0.04 0.04 0.01 -0.02 0.07 -0.01 43 1 -0.04 0.20 0.04 -0.05 0.09 0.03 -0.03 0.16 0.02 44 1 -0.48 -0.40 -0.37 -0.10 -0.05 -0.06 -0.03 0.01 -0.04 45 1 0.00 -0.01 -0.00 0.07 -0.05 -0.02 -0.01 -0.06 -0.01 46 1 -0.00 -0.00 0.00 0.04 -0.06 -0.01 -0.01 -0.05 -0.01 47 1 0.03 -0.16 -0.04 -0.00 0.21 0.02 -0.03 0.07 0.03 48 1 0.03 -0.16 -0.04 -0.04 0.21 0.05 -0.03 0.08 0.02 52 53 54 A A A Frequencies -- 739.6211 756.9435 778.7638 Red. masses -- 2.0596 7.2391 3.2152 Frc consts -- 0.6638 2.4438 1.1489 IR Inten -- 25.0893 3.0033 48.6313 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 -0.00 0.02 -0.02 -0.01 0.01 2 9 0.00 -0.00 0.01 -0.04 0.05 -0.21 0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 0.01 0.00 -0.01 0.05 0.02 0.04 -0.04 5 7 0.00 0.01 0.00 0.02 0.01 0.02 -0.00 0.07 0.01 6 7 -0.00 0.07 0.00 0.02 0.03 -0.01 0.05 -0.03 -0.02 7 7 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.06 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.03 -0.06 0.01 9 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.05 0.02 -0.02 10 6 -0.02 0.02 0.00 -0.04 0.00 -0.02 -0.01 0.03 -0.01 11 6 -0.03 0.01 -0.01 -0.06 0.04 -0.03 -0.05 -0.12 0.09 12 6 -0.02 0.03 -0.01 -0.03 -0.06 -0.08 -0.09 0.17 -0.05 13 6 0.01 -0.02 -0.01 0.03 -0.02 0.18 0.01 -0.02 0.00 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.07 -0.03 15 6 0.02 -0.05 -0.04 0.00 -0.03 -0.07 0.01 0.08 0.00 16 6 -0.00 0.02 0.01 0.08 0.02 -0.05 -0.01 0.01 0.00 17 6 0.02 0.01 -0.01 -0.31 -0.18 0.39 -0.01 -0.01 0.03 18 6 0.02 -0.07 -0.01 0.01 -0.02 0.01 0.03 0.13 0.02 19 6 0.00 -0.01 0.00 0.18 0.08 -0.13 -0.00 0.00 -0.01 20 6 0.02 -0.01 0.01 -0.16 -0.03 -0.01 0.00 -0.01 0.00 21 6 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.04 0.04 22 6 0.02 -0.09 -0.02 0.00 -0.00 0.01 0.04 -0.10 -0.04 23 6 -0.01 0.01 0.00 0.03 0.01 -0.02 0.00 0.01 -0.00 24 6 -0.02 0.13 0.03 -0.00 0.01 0.00 0.07 -0.08 -0.05 25 6 0.01 -0.01 0.00 0.00 0.01 -0.00 0.04 -0.05 0.01 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.08 27 6 0.01 -0.07 -0.02 -0.00 -0.00 -0.00 -0.06 0.02 -0.04 28 6 -0.02 0.07 0.02 -0.01 0.01 0.00 0.01 -0.07 0.05 29 6 -0.02 0.07 0.02 -0.00 0.01 0.00 -0.04 -0.05 -0.05 30 6 0.03 -0.14 -0.03 0.00 -0.01 -0.00 -0.05 0.08 0.03 31 6 -0.01 0.04 0.01 -0.00 0.01 -0.00 0.04 -0.02 -0.03 32 1 -0.01 0.02 0.01 -0.03 0.04 -0.02 -0.02 -0.05 0.15 33 1 -0.02 0.01 -0.04 -0.01 -0.11 -0.15 -0.10 0.16 -0.00 34 1 -0.00 0.03 -0.00 0.03 -0.07 -0.06 -0.11 0.19 -0.05 35 1 0.03 0.02 0.04 0.05 -0.00 0.04 0.02 0.18 0.13 36 1 0.03 -0.05 -0.05 0.04 -0.10 -0.07 0.04 -0.01 -0.18 37 1 0.03 0.03 0.04 0.04 0.08 0.13 0.06 -0.11 -0.25 38 1 0.00 -0.01 -0.02 0.09 0.01 0.07 -0.07 0.02 -0.06 39 1 0.01 0.05 -0.00 -0.29 -0.17 0.42 -0.02 0.03 0.04 40 1 0.01 -0.03 0.00 0.25 0.09 -0.08 -0.00 -0.01 -0.02 41 1 0.01 0.02 0.01 0.08 0.03 -0.07 0.01 0.04 0.01 42 1 0.00 -0.02 0.00 -0.03 0.00 -0.01 0.00 -0.10 0.02 43 1 -0.17 0.81 0.18 -0.01 0.05 0.03 -0.11 0.56 0.11 44 1 0.01 -0.00 0.01 0.02 0.01 0.00 0.05 -0.03 0.03 45 1 0.05 -0.28 -0.06 -0.00 -0.04 -0.01 -0.13 0.21 0.13 46 1 0.04 -0.21 -0.05 0.01 -0.03 -0.01 -0.16 0.23 0.09 47 1 -0.03 0.11 0.03 -0.01 -0.00 0.00 0.01 0.01 0.04 48 1 -0.03 0.16 0.04 0.00 0.01 -0.00 -0.01 0.04 -0.03 55 56 57 A A A Frequencies -- 782.6265 785.2034 787.2757 Red. masses -- 2.4401 4.4465 4.1732 Frc consts -- 0.8806 1.6152 1.5239 IR Inten -- 22.2678 1.9579 15.9751 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.00 0.01 0.01 -0.04 -0.03 0.01 -0.06 2 9 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 4 8 -0.01 -0.02 0.02 -0.01 0.00 0.04 -0.03 -0.04 0.07 5 7 0.00 -0.04 -0.01 0.02 0.12 0.03 0.01 0.00 0.01 6 7 -0.01 -0.01 -0.01 -0.06 -0.00 0.01 -0.08 -0.03 0.15 7 7 -0.01 0.03 0.00 0.00 -0.08 -0.01 -0.01 -0.00 -0.00 8 7 -0.02 0.03 -0.00 0.04 -0.07 0.01 -0.00 0.00 -0.00 9 7 -0.05 -0.01 0.02 -0.08 -0.03 0.04 0.09 0.03 -0.04 10 6 0.00 -0.01 0.01 -0.04 0.02 0.00 -0.02 -0.01 0.01 11 6 0.02 0.07 -0.05 0.19 -0.02 0.03 0.15 0.11 -0.08 12 6 0.05 -0.10 0.03 -0.17 0.16 -0.16 -0.03 -0.05 -0.06 13 6 -0.00 0.01 -0.00 -0.02 0.07 0.02 -0.01 0.05 0.01 14 6 0.00 0.05 0.02 0.05 -0.02 -0.02 0.03 0.05 0.01 15 6 -0.00 -0.03 -0.02 0.03 -0.04 0.11 -0.02 -0.12 0.18 16 6 0.00 -0.00 -0.00 0.02 -0.04 -0.01 0.02 -0.02 -0.01 17 6 0.00 0.00 -0.01 -0.00 0.00 0.02 0.00 0.01 -0.00 18 6 -0.07 0.10 0.04 -0.09 -0.03 -0.01 0.04 0.04 -0.08 19 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 20 6 -0.00 0.00 -0.00 -0.01 0.04 0.02 -0.00 0.03 0.01 21 6 0.01 0.02 -0.02 -0.02 -0.04 0.06 -0.00 0.00 -0.00 22 6 0.02 -0.14 -0.01 -0.03 -0.00 0.00 0.03 -0.00 -0.11 23 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 0.00 -0.02 -0.00 24 6 -0.03 -0.12 -0.00 -0.09 -0.02 0.04 0.10 0.01 -0.05 25 6 -0.03 0.03 -0.01 0.06 -0.06 0.02 -0.00 0.00 -0.00 26 6 -0.01 0.04 -0.07 0.00 0.03 -0.13 0.02 -0.03 0.16 27 6 0.05 0.02 0.05 0.10 0.00 0.09 -0.11 -0.00 -0.08 28 6 0.01 -0.04 -0.07 0.00 0.03 -0.10 0.03 -0.03 0.11 29 6 0.05 -0.05 0.02 0.07 0.00 0.07 -0.08 -0.01 -0.08 30 6 0.01 0.10 0.01 0.05 0.01 -0.02 -0.06 -0.00 0.02 31 6 -0.03 -0.04 0.01 -0.06 -0.02 0.03 0.07 0.02 -0.03 32 1 0.01 0.04 -0.08 0.18 -0.14 -0.05 0.04 -0.04 -0.25 33 1 0.06 -0.10 0.00 -0.15 0.11 -0.24 -0.00 -0.09 -0.17 34 1 0.06 -0.11 0.03 -0.08 0.20 -0.11 0.05 -0.04 -0.02 35 1 0.00 -0.09 -0.05 -0.10 -0.18 -0.23 -0.08 -0.33 -0.29 36 1 -0.01 -0.01 0.09 -0.12 0.20 0.28 -0.12 0.09 0.34 37 1 -0.02 0.08 0.17 -0.13 -0.13 -0.11 -0.14 0.05 0.22 38 1 0.04 -0.01 0.03 0.02 0.00 0.02 0.09 -0.02 0.06 39 1 0.01 -0.01 -0.02 0.05 -0.20 -0.02 0.04 -0.13 -0.03 40 1 0.01 0.01 0.01 0.02 0.09 0.03 0.03 0.06 0.03 41 1 -0.01 -0.02 -0.00 0.06 -0.19 -0.04 0.03 -0.13 -0.03 42 1 -0.00 0.06 -0.01 -0.04 -0.15 0.00 -0.02 -0.00 -0.01 43 1 -0.16 0.74 0.18 0.01 -0.01 -0.03 -0.07 0.21 -0.01 44 1 -0.03 0.02 -0.02 0.08 -0.03 0.05 0.01 0.01 0.00 45 1 0.02 0.27 -0.01 0.15 0.03 -0.13 -0.12 -0.04 0.15 46 1 0.05 0.29 0.04 0.20 0.02 -0.04 -0.22 -0.03 0.08 47 1 -0.02 0.02 -0.02 -0.03 -0.00 -0.06 0.09 0.01 0.03 48 1 -0.00 0.03 0.04 -0.00 -0.03 0.07 -0.02 0.02 -0.07 58 59 60 A A A Frequencies -- 837.2425 844.7268 851.2082 Red. masses -- 1.4178 1.4352 1.3669 Frc consts -- 0.5856 0.6034 0.5835 IR Inten -- 0.4992 80.1721 12.5904 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 15 6 0.01 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.06 -0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.02 0.10 0.02 0.03 -0.12 -0.03 0.00 -0.00 -0.00 20 6 0.02 -0.09 -0.02 0.02 -0.08 -0.02 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 23 6 -0.01 0.02 0.00 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.07 0.02 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 0.01 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 0.00 36 1 -0.02 0.03 0.04 -0.01 0.02 0.03 0.00 -0.00 0.00 37 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 38 1 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 -0.00 0.00 39 1 -0.10 0.40 0.09 -0.04 0.17 0.04 -0.00 0.00 0.00 40 1 0.13 -0.56 -0.14 -0.16 0.75 0.19 -0.00 0.00 0.00 41 1 -0.13 0.62 0.16 -0.11 0.52 0.13 -0.00 0.00 0.00 42 1 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 43 1 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 0.63 0.15 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.24 -0.06 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 0.60 0.14 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.25 -0.06 61 62 63 A A A Frequencies -- 873.6617 879.8218 884.9905 Red. masses -- 1.6085 1.4248 5.3383 Frc consts -- 0.7234 0.6498 2.4634 IR Inten -- 35.1550 18.7277 42.0314 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.16 -0.03 -0.02 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 7 -0.00 0.00 0.00 0.03 0.02 0.02 -0.01 -0.02 -0.01 6 7 -0.00 0.02 0.00 0.00 -0.00 0.00 0.05 -0.02 0.12 7 7 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 8 7 0.00 -0.00 -0.00 0.03 0.02 0.02 -0.01 0.00 -0.00 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 13 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.01 0.00 0.00 -0.00 0.01 0.03 -0.01 0.09 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 18 6 0.02 -0.08 -0.02 0.00 0.00 -0.00 0.16 0.06 -0.09 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 6 0.00 0.00 0.00 -0.12 -0.10 -0.09 0.02 0.01 0.00 22 6 -0.01 0.03 0.01 0.01 0.00 -0.01 0.34 0.10 -0.13 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 24 6 -0.02 0.12 0.03 0.00 0.00 -0.00 0.04 0.02 -0.02 25 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.00 26 6 0.01 -0.04 -0.01 -0.00 0.00 -0.00 -0.06 0.01 -0.09 27 6 0.02 -0.09 -0.02 0.00 -0.00 0.00 0.05 -0.02 0.13 28 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.14 -0.00 -0.11 29 6 0.02 -0.11 -0.03 0.00 -0.00 0.01 0.01 -0.04 0.17 30 6 -0.01 0.07 0.02 0.00 0.00 -0.00 0.03 0.01 -0.02 31 6 0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 32 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.11 0.05 -0.01 33 1 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.02 -0.02 34 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.03 -0.01 0.04 35 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.04 0.06 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.12 -0.15 37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.05 0.02 0.01 38 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.03 39 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 40 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.00 0.00 41 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 -0.00 -0.00 -0.00 0.64 0.52 0.51 -0.07 -0.05 -0.07 43 1 0.01 -0.07 -0.02 0.02 0.01 -0.01 0.56 0.17 -0.30 44 1 0.00 -0.00 -0.00 0.10 0.08 0.08 -0.02 -0.01 -0.01 45 1 -0.02 0.12 0.03 0.00 0.00 -0.00 0.04 0.03 -0.10 46 1 -0.11 0.56 0.13 0.00 0.00 0.00 0.07 -0.00 0.12 47 1 -0.03 0.14 0.03 -0.01 -0.00 -0.00 -0.22 -0.04 -0.00 48 1 -0.14 0.72 0.17 -0.01 -0.00 0.01 -0.15 -0.06 0.17 64 65 66 A A A Frequencies -- 912.6047 928.8719 933.0080 Red. masses -- 1.4069 2.8291 4.2254 Frc consts -- 0.6904 1.4382 2.1672 IR Inten -- 6.0517 19.2899 2.4822 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.03 0.01 0.00 -0.06 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 3 9 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.08 0.04 -0.13 0.04 0.02 -0.07 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 0.04 -0.00 0.07 -0.11 0.02 -0.18 7 7 0.02 0.02 0.01 0.03 0.01 -0.05 0.02 0.01 -0.03 8 7 0.02 0.02 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.14 -0.01 -0.02 -0.07 -0.02 -0.01 11 6 0.00 -0.00 0.00 0.02 -0.02 0.01 0.04 -0.02 -0.01 12 6 -0.01 -0.00 0.01 -0.11 -0.04 0.20 -0.06 -0.02 0.10 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.05 0.03 0.03 15 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.01 -0.01 -0.04 16 6 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.01 0.01 17 6 -0.00 0.00 0.00 0.01 -0.01 0.03 0.00 -0.00 0.01 18 6 0.00 0.00 -0.00 0.04 0.01 -0.03 -0.13 -0.04 0.06 19 6 0.00 0.00 -0.00 0.04 0.01 -0.01 0.02 0.01 -0.01 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.00 -0.04 0.01 -0.00 -0.02 22 6 -0.00 -0.00 -0.00 -0.12 -0.01 -0.08 0.30 0.02 0.21 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.06 -0.02 0.02 25 6 -0.12 -0.10 -0.09 -0.00 0.01 0.02 -0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.03 -0.01 0.05 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.04 28 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.08 -0.00 0.06 29 6 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.02 -0.10 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 0.00 0.00 0.06 -0.05 0.02 0.04 -0.13 -0.07 33 1 -0.00 0.00 -0.02 -0.02 -0.01 -0.43 -0.02 0.01 -0.23 34 1 0.02 0.01 0.03 0.37 0.23 0.54 0.20 0.13 0.28 35 1 -0.00 0.00 0.00 -0.04 0.05 0.01 -0.07 -0.07 -0.12 36 1 -0.00 0.00 0.00 -0.02 0.10 0.06 -0.07 0.17 0.25 37 1 0.00 -0.00 -0.00 -0.02 -0.06 -0.11 -0.10 -0.05 -0.02 38 1 -0.00 0.00 -0.01 0.11 0.05 -0.15 0.04 0.02 -0.07 39 1 -0.00 -0.00 -0.00 0.05 -0.01 0.07 0.03 -0.02 0.03 40 1 -0.00 0.00 -0.00 0.08 0.02 0.02 0.04 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.02 0.02 0.03 0.04 0.02 42 1 -0.11 -0.09 -0.09 0.08 -0.05 -0.04 0.04 -0.02 -0.02 43 1 -0.00 -0.00 -0.00 -0.22 -0.03 -0.01 0.55 0.12 0.03 44 1 0.64 0.52 0.51 -0.10 -0.02 -0.00 -0.05 -0.00 0.00 45 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 0.08 0.00 0.06 46 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.05 47 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.12 0.03 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.07 0.04 -0.10 67 68 69 A A A Frequencies -- 977.4992 982.3360 982.6254 Red. masses -- 1.6890 1.3241 3.8661 Frc consts -- 0.9509 0.7528 2.1994 IR Inten -- 4.2771 0.0192 23.5495 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.01 -0.01 0.02 0.00 -0.00 0.00 0.02 -0.00 -0.02 5 7 0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.06 0.00 0.08 6 7 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 7 7 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.11 0.12 0.02 8 7 -0.06 0.06 0.02 0.00 -0.00 -0.00 0.23 -0.19 -0.10 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.04 0.10 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 11 6 0.02 0.02 0.04 -0.00 0.00 0.00 -0.00 -0.02 -0.01 12 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.04 13 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.00 14 6 0.01 -0.06 -0.03 0.00 -0.00 -0.00 0.01 0.01 0.01 15 6 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 16 6 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.02 -0.11 -0.03 -0.00 0.00 0.00 0.02 -0.09 -0.02 18 6 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 19 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.03 20 6 -0.01 0.07 0.05 0.00 -0.00 -0.00 -0.01 0.05 0.04 21 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 -0.03 -0.09 0.13 22 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.04 0.04 -0.00 0.00 -0.00 -0.01 0.17 -0.16 26 6 0.00 0.00 0.00 -0.02 0.11 0.03 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 28 6 0.01 -0.00 0.01 0.02 -0.12 -0.03 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 32 1 0.02 0.08 0.08 -0.00 0.00 0.00 0.01 -0.07 -0.03 33 1 0.03 -0.07 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 34 1 -0.01 -0.09 -0.06 -0.00 -0.00 -0.00 0.07 -0.06 0.07 35 1 -0.02 0.04 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 36 1 0.00 0.03 -0.05 -0.00 0.00 -0.00 -0.01 0.03 0.06 37 1 0.01 -0.10 -0.18 -0.00 -0.00 -0.00 -0.02 0.01 0.03 38 1 0.05 -0.01 -0.14 -0.00 0.00 0.00 -0.06 -0.01 -0.01 39 1 -0.22 0.72 0.13 0.00 -0.01 -0.00 -0.19 0.57 0.08 40 1 -0.04 0.08 -0.02 0.00 -0.00 0.00 -0.06 0.07 -0.05 41 1 0.13 -0.45 -0.09 -0.00 0.00 0.00 0.09 -0.32 -0.05 42 1 0.06 -0.03 -0.05 -0.00 0.00 0.00 -0.27 0.18 0.14 43 1 0.01 0.01 -0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.00 44 1 0.05 -0.07 0.01 -0.00 0.00 -0.00 -0.19 0.28 -0.05 45 1 0.00 -0.01 0.00 0.13 -0.62 -0.15 -0.00 0.00 0.00 46 1 0.00 -0.00 -0.00 0.01 -0.07 -0.02 -0.00 0.00 0.00 47 1 0.01 0.01 0.00 -0.14 0.70 0.17 -0.00 -0.01 -0.00 48 1 0.00 0.01 -0.01 -0.02 0.08 0.02 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 993.0838 996.5969 1002.8424 Red. masses -- 2.5207 2.3492 1.3296 Frc consts -- 1.4647 1.3747 0.7878 IR Inten -- 33.4452 39.8603 0.2875 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.02 0.01 -0.05 0.03 -0.01 0.06 -0.00 0.00 -0.00 3 9 -0.06 -0.01 -0.02 0.07 0.01 0.02 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.00 -0.00 -0.00 5 7 -0.02 -0.04 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 6 7 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 7 -0.03 0.03 0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.04 -0.03 -0.02 0.02 -0.01 -0.01 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.06 0.13 -0.01 0.00 0.07 -0.00 0.00 -0.00 0.00 11 6 0.04 0.09 0.07 0.03 0.08 0.04 0.00 0.00 0.00 12 6 0.04 -0.04 0.01 -0.03 -0.04 0.01 -0.00 -0.00 -0.00 13 6 -0.05 -0.06 0.01 0.05 0.00 -0.04 0.00 0.00 0.00 14 6 -0.00 -0.12 -0.06 -0.02 -0.08 -0.05 -0.00 -0.00 -0.00 15 6 0.04 -0.02 0.06 0.03 -0.01 0.05 0.00 -0.00 0.00 16 6 0.02 -0.00 0.03 -0.02 -0.00 -0.04 0.00 0.00 0.00 17 6 0.00 0.04 0.03 -0.03 0.06 -0.00 0.00 -0.00 -0.00 18 6 -0.04 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.05 -0.01 0.12 -0.05 0.04 -0.15 -0.00 -0.00 0.00 20 6 0.01 0.01 -0.13 0.00 -0.07 0.16 -0.00 0.00 -0.00 21 6 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 0.04 -0.00 0.03 -0.04 -0.01 -0.03 0.00 0.00 0.00 24 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 0.01 25 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.12 -0.03 28 6 0.02 0.00 0.02 0.02 0.00 0.01 0.00 -0.02 -0.00 29 6 -0.00 0.01 -0.02 -0.00 0.00 -0.02 -0.02 0.10 0.02 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 0.04 0.31 0.20 -0.00 0.30 0.15 -0.00 0.00 0.00 33 1 0.05 -0.10 0.02 -0.00 -0.04 -0.15 -0.00 -0.00 -0.00 34 1 0.01 -0.15 -0.05 0.10 -0.07 0.06 0.00 -0.00 0.00 35 1 -0.02 0.14 0.06 0.01 0.11 0.06 0.00 -0.00 -0.00 36 1 0.04 -0.00 -0.21 0.05 -0.05 -0.21 0.00 -0.00 -0.00 37 1 0.08 -0.18 -0.36 0.08 -0.10 -0.22 0.00 0.00 0.00 38 1 0.11 -0.01 -0.16 0.11 -0.00 -0.04 -0.00 -0.00 0.00 39 1 0.31 -0.28 0.16 -0.18 -0.37 -0.33 0.00 0.00 0.00 40 1 0.26 -0.05 0.30 -0.28 -0.00 -0.38 0.00 -0.00 0.00 41 1 0.01 0.16 -0.11 -0.08 0.13 0.23 -0.00 -0.00 -0.00 42 1 -0.07 0.06 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 43 1 0.03 0.02 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.00 44 1 -0.04 0.06 -0.02 -0.04 0.03 -0.00 0.00 -0.00 -0.00 45 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.07 -0.02 46 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.15 0.72 0.17 47 1 0.03 -0.00 0.01 0.02 0.00 0.01 -0.01 0.06 0.01 48 1 0.00 0.01 -0.02 0.00 0.00 -0.02 0.13 -0.60 -0.14 73 74 75 A A A Frequencies -- 1020.8900 1036.5799 1043.0344 Red. masses -- 2.4793 2.9103 2.2251 Frc consts -- 1.5225 1.8424 1.4262 IR Inten -- 42.9999 8.7279 74.1527 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.03 -0.06 5 7 0.01 0.04 0.03 0.00 0.00 0.01 0.01 -0.03 -0.00 6 7 -0.01 -0.00 -0.01 -0.03 0.00 -0.04 0.02 0.02 -0.09 7 7 0.03 -0.00 -0.05 0.00 0.00 -0.01 -0.03 0.00 0.04 8 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.16 -0.11 0.04 0.02 0.02 0.01 -0.03 0.08 0.11 11 6 0.02 0.08 -0.00 0.00 0.01 0.02 -0.05 -0.04 0.14 12 6 -0.14 -0.05 0.00 -0.02 -0.02 -0.00 -0.01 -0.04 -0.03 13 6 0.08 0.07 0.04 0.02 0.00 0.00 0.02 -0.02 0.00 14 6 -0.09 -0.01 -0.06 0.00 -0.01 -0.02 -0.02 0.05 -0.12 15 6 0.03 0.01 0.05 -0.00 -0.00 0.02 0.07 0.01 0.12 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.04 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.00 18 6 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 -0.06 -0.04 0.08 -0.01 -0.00 0.01 -0.01 0.00 -0.00 20 6 -0.03 0.03 -0.10 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.03 22 6 0.00 -0.00 0.01 -0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.01 26 6 -0.00 0.00 -0.01 0.07 -0.03 0.18 -0.01 0.00 -0.02 27 6 0.00 0.00 0.01 -0.11 0.02 -0.16 0.01 -0.00 0.01 28 6 0.02 0.00 0.02 -0.12 0.02 -0.17 0.00 -0.00 0.01 29 6 -0.00 0.01 -0.03 0.06 -0.03 0.19 -0.01 -0.00 -0.01 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.02 0.33 0.10 -0.03 0.02 0.00 -0.03 -0.42 -0.07 33 1 -0.11 0.10 -0.36 -0.01 -0.01 -0.07 0.01 -0.11 -0.08 34 1 0.24 0.08 0.23 0.04 -0.03 0.02 0.02 -0.09 -0.05 35 1 0.13 0.06 0.16 0.00 -0.03 -0.03 0.12 -0.41 -0.24 36 1 0.11 -0.30 -0.38 -0.00 -0.02 -0.01 0.01 -0.36 -0.05 37 1 0.16 0.15 0.14 -0.00 -0.01 -0.00 -0.06 0.21 0.45 38 1 -0.09 -0.01 0.15 0.01 -0.00 -0.02 0.02 0.03 -0.10 39 1 -0.06 0.22 0.05 -0.00 -0.01 -0.01 0.01 -0.08 -0.03 40 1 -0.06 -0.01 0.10 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.04 -0.12 -0.00 0.01 -0.01 -0.05 0.01 0.01 42 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.03 -0.00 -0.03 43 1 0.04 0.01 -0.02 -0.06 -0.03 0.08 -0.11 -0.05 0.10 44 1 -0.06 0.02 0.04 -0.01 0.01 0.01 0.04 -0.02 -0.04 45 1 -0.00 -0.00 -0.01 0.39 0.03 0.22 -0.06 -0.01 -0.02 46 1 0.00 -0.01 0.01 0.08 0.12 -0.45 -0.00 -0.01 0.03 47 1 0.02 -0.00 0.02 0.05 0.11 -0.42 -0.01 -0.01 0.03 48 1 -0.01 0.01 -0.03 0.37 0.02 0.23 -0.04 -0.00 -0.01 76 77 78 A A A Frequencies -- 1060.3694 1076.5114 1088.8257 Red. masses -- 3.7316 2.9565 2.3024 Frc consts -- 2.4721 2.0187 1.6082 IR Inten -- 39.9711 76.1856 45.8416 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.03 0.00 -0.02 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.06 -0.03 -0.04 0.03 -0.01 0.01 0.00 -0.01 0.00 6 7 -0.00 -0.00 0.02 -0.02 -0.00 -0.01 0.06 -0.02 0.16 7 7 -0.19 -0.04 0.29 -0.07 -0.00 0.10 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.01 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.02 -0.13 -0.03 0.07 0.14 0.03 -0.02 0.10 0.09 11 6 0.04 0.05 -0.02 -0.05 -0.04 -0.01 0.03 -0.07 0.00 12 6 -0.02 0.08 0.01 -0.10 -0.04 -0.01 -0.02 -0.03 -0.03 13 6 -0.06 0.02 0.00 0.16 0.02 -0.00 0.05 -0.01 0.01 14 6 -0.05 -0.01 -0.01 0.09 -0.02 0.04 -0.02 0.02 0.01 15 6 0.02 -0.01 0.02 -0.08 0.01 -0.09 -0.02 0.03 -0.12 16 6 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 0.01 -0.01 17 6 0.01 -0.01 -0.01 -0.02 -0.00 0.03 -0.00 0.01 0.00 18 6 -0.04 -0.01 -0.00 0.07 0.01 0.00 -0.08 -0.02 0.03 19 6 0.04 0.01 -0.03 -0.10 -0.04 0.08 -0.03 -0.01 0.02 20 6 0.01 -0.00 0.03 -0.02 0.02 -0.08 -0.01 0.00 -0.02 21 6 0.15 -0.05 -0.14 0.09 -0.03 -0.08 0.01 -0.00 -0.01 22 6 -0.00 0.00 -0.01 0.02 0.00 0.01 -0.03 0.01 -0.08 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.04 0.07 -0.02 -0.02 0.04 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.01 0.00 -0.02 0.02 -0.00 0.03 -0.03 0.00 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.04 0.00 0.01 29 6 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.02 -0.05 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.09 0.17 0.09 -0.15 -0.02 -0.09 0.26 -0.23 0.11 33 1 -0.03 0.08 0.09 -0.08 0.04 -0.31 -0.00 -0.06 -0.09 34 1 -0.15 0.38 0.08 0.17 -0.08 0.09 0.04 -0.11 -0.04 35 1 0.06 0.08 0.12 -0.14 0.02 -0.13 0.05 -0.00 0.06 36 1 0.05 -0.11 -0.19 -0.09 0.31 0.32 0.02 -0.07 -0.03 37 1 0.09 0.06 0.02 -0.12 -0.19 -0.22 0.02 0.07 0.11 38 1 -0.09 -0.00 0.14 0.10 -0.01 -0.14 0.06 0.02 -0.13 39 1 0.01 0.09 0.04 -0.13 -0.08 -0.10 -0.03 -0.05 -0.05 40 1 0.05 0.03 -0.02 -0.11 -0.05 0.08 -0.04 -0.01 0.00 41 1 -0.01 -0.03 0.04 0.15 0.08 -0.13 -0.01 0.01 -0.02 42 1 0.30 -0.22 -0.16 0.18 -0.12 -0.09 0.01 0.01 -0.01 43 1 0.09 0.04 -0.08 -0.16 -0.07 0.16 0.50 0.21 -0.51 44 1 0.34 -0.16 -0.26 0.11 -0.04 -0.10 0.01 -0.01 -0.01 45 1 0.08 0.01 0.03 -0.12 -0.02 -0.04 0.25 0.04 0.06 46 1 0.02 0.02 -0.07 -0.03 -0.03 0.11 0.02 0.03 -0.12 47 1 0.04 0.02 -0.04 -0.06 -0.02 0.04 0.06 0.01 -0.01 48 1 0.05 0.01 -0.00 -0.08 -0.02 0.02 0.15 0.04 -0.04 79 80 81 A A A Frequencies -- 1122.5922 1134.3624 1145.5686 Red. masses -- 1.7502 1.9023 1.6634 Frc consts -- 1.2995 1.4422 1.2862 IR Inten -- 30.2611 22.1287 50.5462 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 2 9 0.01 -0.01 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.01 3 9 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 4 8 -0.01 -0.01 0.02 -0.00 0.00 0.01 -0.02 -0.01 0.03 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 6 7 0.05 0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.01 -0.05 7 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.04 -0.10 -0.05 0.07 0.02 0.01 0.06 -0.05 11 6 -0.04 0.00 0.02 0.13 -0.10 -0.11 0.03 -0.07 -0.08 12 6 0.04 0.03 0.04 0.01 0.00 -0.00 -0.01 0.00 0.01 13 6 0.02 0.02 -0.07 0.01 -0.01 -0.02 -0.00 -0.01 -0.00 14 6 0.01 0.01 -0.01 -0.11 0.03 0.07 -0.05 0.02 0.05 15 6 0.06 -0.01 0.07 -0.01 0.02 0.02 0.03 0.01 0.08 16 6 0.00 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.00 0.01 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 0.01 0.00 0.00 18 6 -0.02 -0.01 0.01 -0.00 0.01 -0.03 0.00 -0.00 0.01 19 6 -0.05 -0.03 0.05 -0.02 -0.01 0.02 0.01 0.00 -0.00 20 6 0.06 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.03 -0.00 -0.02 0.04 0.00 0.03 -0.02 -0.01 0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 24 6 -0.03 -0.01 0.02 0.01 0.01 -0.03 0.03 -0.00 0.04 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 26 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.03 0.02 -0.05 27 6 -0.01 -0.00 -0.01 0.04 0.00 0.01 -0.06 -0.01 -0.00 28 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.06 -0.01 -0.02 29 6 0.01 0.01 -0.02 -0.02 -0.01 0.04 0.04 0.02 -0.04 30 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.02 -0.00 0.04 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 -0.15 0.00 -0.07 0.29 -0.15 -0.00 -0.08 -0.06 -0.16 33 1 0.03 0.00 0.09 0.02 -0.04 -0.01 -0.03 0.09 -0.03 34 1 -0.06 0.07 0.01 -0.01 -0.05 -0.04 0.05 -0.09 0.00 35 1 -0.01 -0.07 -0.07 0.13 0.22 0.36 0.04 0.12 0.17 36 1 -0.01 -0.02 0.03 0.08 -0.15 -0.27 0.03 -0.04 -0.09 37 1 -0.04 0.01 0.03 0.18 0.17 0.13 0.07 0.07 0.05 38 1 -0.01 -0.00 0.08 0.11 0.01 -0.15 0.06 -0.01 -0.09 39 1 -0.30 -0.04 -0.18 -0.12 -0.04 -0.10 0.05 -0.01 0.04 40 1 0.12 -0.03 0.22 0.03 -0.01 0.06 -0.06 0.00 -0.06 41 1 0.73 0.22 -0.20 0.26 0.08 -0.07 -0.08 -0.03 0.03 42 1 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.06 -0.06 -0.02 43 1 0.12 0.06 -0.14 -0.21 -0.12 0.23 0.01 -0.00 -0.02 44 1 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.00 45 1 0.09 0.02 0.01 -0.22 -0.05 0.01 0.34 0.08 -0.03 46 1 0.00 0.01 -0.04 0.13 0.06 -0.12 -0.32 -0.16 0.37 47 1 0.00 -0.00 0.02 0.12 0.06 -0.14 -0.26 -0.12 0.26 48 1 0.07 0.02 -0.02 -0.23 -0.05 0.02 0.48 0.10 -0.01 82 83 84 A A A Frequencies -- 1149.1162 1173.9265 1186.7243 Red. masses -- 2.0357 1.7801 1.7163 Frc consts -- 1.5838 1.4453 1.4241 IR Inten -- 11.7243 82.2988 37.2239 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.02 0.03 -0.01 0.07 0.00 -0.00 0.01 3 9 0.02 0.00 0.01 0.08 0.01 0.02 0.00 0.00 -0.00 4 8 0.04 0.03 -0.06 0.00 0.00 -0.01 0.01 0.01 -0.03 5 7 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.05 -0.03 -0.07 6 7 -0.09 -0.02 0.02 0.01 0.00 -0.01 0.03 0.01 -0.03 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.03 8 7 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.05 -0.05 0.11 0.00 0.00 0.03 -0.06 -0.02 0.07 11 6 0.06 0.07 0.06 -0.00 -0.01 -0.03 -0.03 0.01 -0.08 12 6 0.03 -0.00 -0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.03 13 6 -0.00 0.01 -0.00 -0.02 -0.01 0.00 0.09 0.01 0.02 14 6 0.00 -0.02 -0.04 -0.00 -0.00 0.02 0.00 -0.02 0.05 15 6 -0.08 -0.01 -0.11 0.01 0.00 0.02 0.04 -0.01 0.07 16 6 -0.01 0.00 -0.02 -0.09 0.01 -0.11 0.02 0.01 -0.02 17 6 -0.02 -0.00 -0.01 0.04 0.00 0.01 0.01 0.00 0.02 18 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.01 -0.00 0.00 -0.04 0.01 -0.07 -0.03 -0.01 0.02 20 6 0.01 0.00 -0.00 -0.04 -0.01 0.00 -0.03 0.00 -0.03 21 6 -0.03 0.02 0.02 -0.00 -0.00 0.00 -0.03 0.05 -0.01 22 6 0.03 0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 23 6 -0.03 -0.00 -0.01 -0.10 -0.01 -0.06 0.00 -0.00 0.00 24 6 0.07 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 25 6 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.06 26 6 0.02 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.01 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 0.35 0.04 0.27 -0.07 0.03 -0.07 -0.15 0.01 -0.17 33 1 0.06 -0.19 0.04 -0.00 0.02 -0.03 0.10 -0.38 -0.05 34 1 -0.11 0.15 -0.02 0.01 -0.04 -0.02 -0.19 0.42 0.06 35 1 0.03 -0.04 -0.03 -0.01 0.04 0.03 -0.06 0.14 0.08 36 1 0.01 -0.04 -0.06 0.00 0.03 0.00 -0.00 0.11 0.00 37 1 0.02 -0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.07 -0.11 38 1 -0.03 0.02 0.06 -0.01 -0.00 -0.03 0.06 0.01 -0.08 39 1 -0.15 -0.01 -0.13 0.26 0.02 0.22 0.03 -0.01 0.03 40 1 0.13 -0.00 0.14 0.65 0.01 0.55 -0.14 -0.01 -0.08 41 1 0.27 0.08 -0.08 -0.25 -0.07 0.06 -0.17 -0.04 0.01 42 1 -0.11 0.11 0.03 0.04 -0.05 0.00 -0.39 0.47 0.00 43 1 -0.13 -0.06 0.15 0.01 0.00 -0.01 0.01 0.01 -0.02 44 1 0.03 -0.03 -0.01 0.03 -0.01 -0.02 -0.06 -0.02 0.09 45 1 0.13 0.04 -0.04 0.01 0.00 0.00 0.04 0.01 0.00 46 1 -0.26 -0.14 0.36 0.01 0.01 -0.02 0.03 0.02 -0.05 47 1 -0.19 -0.08 0.16 0.00 -0.00 0.00 -0.01 -0.01 0.02 48 1 0.28 0.05 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 85 86 87 A A A Frequencies -- 1189.8580 1206.9821 1214.5835 Red. masses -- 1.9432 1.1970 2.5756 Frc consts -- 1.6209 1.0274 2.2387 IR Inten -- 23.7965 13.4019 26.3357 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.04 3 9 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.01 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.04 5 7 -0.02 0.05 -0.04 0.00 0.00 0.00 0.02 0.01 0.01 6 7 0.02 0.01 -0.02 -0.01 -0.00 -0.00 0.03 0.01 -0.02 7 7 -0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.06 0.02 0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 10 6 -0.04 -0.01 0.06 0.01 0.00 0.02 0.11 0.01 0.20 11 6 -0.02 0.02 -0.04 0.00 0.00 -0.00 -0.06 0.02 -0.08 12 6 0.03 -0.04 0.00 -0.00 -0.00 -0.01 -0.04 -0.04 -0.07 13 6 0.04 0.00 0.01 -0.02 -0.00 0.00 -0.14 -0.05 0.05 14 6 0.01 -0.02 0.02 -0.00 -0.00 0.00 0.01 -0.04 0.05 15 6 0.02 -0.00 0.04 -0.01 -0.00 -0.00 0.02 0.00 0.04 16 6 0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.03 0.10 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.08 18 6 -0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.01 19 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.08 0.02 -0.03 20 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.04 -0.00 0.03 21 6 -0.07 -0.04 0.13 0.00 -0.00 -0.00 0.01 0.00 -0.01 22 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 23 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.01 25 6 0.08 0.03 -0.13 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.04 0.01 0.02 -0.01 -0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.01 -0.04 0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.02 -0.01 0.04 0.01 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.07 0.02 -0.03 -0.02 -0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.07 0.01 -0.09 0.00 0.00 -0.00 -0.24 0.00 -0.25 33 1 0.09 -0.27 -0.01 -0.01 0.02 -0.00 -0.09 0.13 -0.03 34 1 -0.05 0.10 0.03 0.01 -0.02 -0.01 0.09 -0.10 -0.03 35 1 -0.04 0.08 0.03 -0.00 0.01 0.01 -0.09 0.17 0.08 36 1 -0.00 0.07 0.00 -0.00 0.01 -0.00 -0.01 0.16 0.03 37 1 0.00 -0.05 -0.08 0.00 -0.00 -0.01 0.01 -0.09 -0.14 38 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.03 0.01 -0.00 39 1 -0.02 -0.01 -0.02 -0.04 -0.00 -0.04 -0.38 -0.01 -0.42 40 1 -0.11 -0.01 -0.07 0.03 0.00 0.02 0.28 0.02 0.15 41 1 -0.04 -0.01 -0.01 0.04 0.01 -0.01 0.34 0.09 -0.05 42 1 0.25 -0.45 0.13 0.00 -0.00 -0.00 -0.02 0.05 -0.01 43 1 0.01 0.01 -0.01 -0.06 -0.02 0.05 0.07 0.03 -0.08 44 1 0.51 -0.22 -0.42 -0.01 0.00 0.01 -0.02 -0.00 0.02 45 1 0.02 0.00 0.00 0.42 0.08 0.05 -0.07 -0.01 -0.01 46 1 0.01 0.01 -0.03 0.16 0.11 -0.30 0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 -0.34 -0.19 0.51 0.07 0.04 -0.10 48 1 -0.00 0.00 -0.01 -0.48 -0.08 -0.07 0.09 0.02 0.01 88 89 90 A A A Frequencies -- 1242.9640 1247.0595 1251.2593 Red. masses -- 3.3912 1.7896 1.8019 Frc consts -- 3.0869 1.6398 1.6622 IR Inten -- 62.9773 38.4289 9.0049 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.02 -0.03 -0.01 0.03 0.01 0.00 -0.02 5 7 -0.01 0.01 0.02 0.04 -0.02 -0.03 -0.02 0.02 0.01 6 7 0.05 0.00 0.03 -0.01 -0.00 0.00 -0.02 0.00 -0.03 7 7 0.01 -0.02 0.00 -0.03 0.05 -0.02 0.01 -0.03 0.01 8 7 0.01 0.01 -0.02 -0.02 -0.04 0.06 0.01 0.02 -0.04 9 7 -0.10 -0.03 0.04 -0.04 -0.01 0.02 -0.03 -0.01 0.01 10 6 -0.02 -0.02 0.03 0.08 0.05 -0.07 -0.05 -0.02 0.04 11 6 -0.04 0.02 -0.02 0.03 -0.06 0.03 0.01 0.03 -0.02 12 6 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.02 0.00 -0.01 13 6 0.02 -0.00 0.01 -0.05 -0.01 -0.00 0.03 0.00 -0.00 14 6 0.01 -0.01 0.01 -0.00 0.03 -0.02 -0.01 -0.02 0.01 15 6 0.03 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.01 0.03 16 6 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.02 0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.07 -0.00 -0.01 0.02 -0.02 -0.02 0.05 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.01 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.01 21 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 22 6 0.10 0.04 -0.07 -0.03 -0.01 0.02 -0.09 -0.03 0.07 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 24 6 -0.15 -0.04 0.04 0.04 0.01 -0.02 0.12 0.04 -0.05 25 6 -0.01 0.01 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 26 6 -0.06 -0.04 0.10 -0.02 -0.01 0.03 -0.01 -0.01 0.02 27 6 -0.12 -0.02 0.00 -0.02 -0.00 -0.02 -0.00 0.01 -0.03 28 6 0.10 0.02 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.02 29 6 0.08 0.03 -0.06 0.02 0.00 0.01 -0.00 -0.01 0.04 30 6 0.26 0.08 -0.13 0.11 0.03 -0.05 0.10 0.03 -0.04 31 6 -0.04 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.00 32 1 0.01 -0.08 -0.03 -0.08 0.17 0.08 0.02 -0.08 -0.08 33 1 -0.01 0.05 0.03 -0.01 -0.04 -0.06 0.02 -0.02 0.03 34 1 0.00 -0.10 -0.06 0.02 0.21 0.13 -0.03 -0.08 -0.06 35 1 -0.04 0.04 -0.01 0.06 -0.10 -0.05 -0.01 0.07 0.06 36 1 -0.00 0.06 0.01 -0.01 -0.08 0.03 0.01 0.03 -0.05 37 1 -0.02 -0.05 -0.06 -0.01 0.07 0.11 0.03 -0.02 -0.05 38 1 -0.05 0.00 0.07 0.10 0.00 -0.14 -0.04 -0.00 0.06 39 1 -0.01 -0.00 -0.01 -0.04 0.00 -0.04 0.03 -0.00 0.04 40 1 -0.03 -0.00 -0.02 0.12 0.01 0.08 -0.07 -0.00 -0.05 41 1 -0.01 -0.00 -0.01 0.02 -0.00 0.02 -0.00 0.00 -0.01 42 1 0.11 -0.13 -0.01 -0.32 0.37 0.03 0.19 -0.22 -0.01 43 1 -0.44 -0.17 0.37 0.17 0.06 -0.14 0.46 0.18 -0.38 44 1 -0.14 0.08 0.09 0.40 -0.24 -0.25 -0.24 0.15 0.15 45 1 -0.29 -0.08 0.10 -0.26 -0.06 0.01 -0.36 -0.07 -0.01 46 1 -0.32 -0.13 0.28 -0.15 -0.07 0.16 -0.15 -0.08 0.20 47 1 0.10 0.02 0.01 -0.02 -0.01 0.03 -0.07 -0.03 0.05 48 1 0.05 0.03 -0.08 -0.16 -0.03 -0.01 -0.29 -0.06 0.01 91 92 93 A A A Frequencies -- 1267.7243 1277.7714 1327.0717 Red. masses -- 1.6106 1.8793 1.5294 Frc consts -- 1.5251 1.8078 1.5869 IR Inten -- 3.0522 31.0062 6.6973 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.01 0.03 -0.00 -0.00 0.01 0.00 -0.00 0.00 3 9 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.02 -0.02 -0.00 0.01 -0.00 0.00 -0.00 5 7 0.01 -0.03 0.04 0.00 0.06 -0.08 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 0.01 0.05 0.01 0.03 7 7 -0.01 0.04 -0.03 0.00 -0.06 0.06 -0.00 0.00 0.00 8 7 -0.02 -0.01 0.03 0.03 0.02 -0.05 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 0.02 -0.02 0.09 0.10 0.05 0.03 0.00 0.00 0.01 11 6 -0.01 0.03 -0.02 0.02 -0.07 0.01 -0.02 -0.01 -0.01 12 6 -0.02 0.02 -0.02 0.01 -0.07 -0.01 -0.00 -0.01 -0.00 13 6 -0.06 0.01 -0.09 -0.09 -0.00 -0.07 -0.00 -0.00 -0.00 14 6 0.00 -0.02 0.01 0.01 0.03 -0.02 0.01 0.00 0.00 15 6 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 -0.00 16 6 0.05 0.03 -0.08 0.01 0.01 -0.02 -0.00 0.00 -0.00 17 6 -0.05 -0.01 -0.00 -0.04 -0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.08 -0.00 -0.07 19 6 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 20 6 -0.01 -0.01 0.02 0.01 -0.01 0.03 0.00 0.00 0.00 21 6 0.03 -0.01 -0.03 -0.06 0.02 0.05 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.05 23 6 -0.03 -0.02 0.06 -0.02 -0.01 0.03 0.01 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.04 0.02 -0.13 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 27 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.02 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 0.02 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.06 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 32 1 0.01 -0.08 -0.07 -0.16 0.31 0.08 -0.02 0.02 0.01 33 1 -0.07 0.22 0.03 0.07 -0.29 -0.09 -0.01 0.02 0.01 34 1 0.07 -0.22 -0.09 -0.05 0.34 0.15 0.01 0.00 0.00 35 1 -0.03 0.06 0.03 0.04 -0.07 -0.04 -0.01 -0.00 -0.02 36 1 0.00 0.05 -0.02 -0.02 -0.04 0.07 0.00 0.01 0.01 37 1 0.01 -0.03 -0.05 -0.03 0.04 0.09 -0.02 -0.01 -0.00 38 1 -0.08 -0.01 0.05 0.09 0.00 -0.19 0.00 0.00 -0.01 39 1 0.45 0.01 0.48 0.30 0.00 0.30 -0.01 -0.00 -0.00 40 1 -0.25 0.00 -0.23 -0.08 0.01 -0.10 0.00 0.00 0.00 41 1 0.31 0.08 -0.07 0.26 0.07 -0.04 -0.01 -0.00 0.01 42 1 -0.14 0.20 -0.02 0.15 -0.23 0.05 -0.00 0.00 0.00 43 1 0.01 0.01 -0.01 -0.03 -0.02 0.02 -0.04 -0.02 0.08 44 1 0.22 -0.13 -0.14 -0.28 0.16 0.19 0.00 -0.01 0.00 45 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.54 0.10 0.06 46 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.25 -0.15 0.42 47 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.19 0.11 -0.29 48 1 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.48 -0.09 -0.02 94 95 96 A A A Frequencies -- 1330.2033 1339.9379 1344.7929 Red. masses -- 5.1384 2.7198 2.0597 Frc consts -- 5.3569 2.8771 2.1946 IR Inten -- 85.5466 39.3962 46.1262 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.02 -0.02 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 -0.16 -0.03 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 4 8 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 5 7 -0.00 -0.00 0.01 0.02 -0.15 0.13 -0.04 0.06 -0.00 6 7 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 7 7 -0.01 0.01 -0.00 0.06 -0.06 -0.02 -0.05 0.08 -0.03 8 7 0.00 -0.00 -0.00 -0.09 0.03 0.09 0.07 -0.00 -0.08 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.02 -0.01 0.09 -0.06 -0.01 0.06 -0.10 -0.04 0.05 11 6 0.01 -0.02 -0.02 0.02 -0.10 -0.05 0.00 -0.09 -0.05 12 6 0.00 0.02 -0.00 -0.02 0.08 -0.06 0.03 -0.02 0.00 13 6 -0.09 0.01 -0.12 0.01 -0.01 0.04 0.03 -0.01 0.06 14 6 0.01 0.01 -0.00 0.02 0.04 -0.02 0.03 0.04 -0.03 15 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.02 16 6 -0.09 0.04 -0.23 0.02 0.01 -0.01 0.03 0.01 -0.02 17 6 -0.14 -0.07 0.15 -0.00 0.01 -0.02 0.00 0.01 -0.02 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 19 6 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 20 6 0.16 0.02 0.05 0.00 0.00 -0.02 0.00 0.01 -0.03 21 6 0.00 0.00 -0.01 0.04 -0.02 -0.03 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 23 6 0.37 0.09 -0.03 -0.02 -0.01 0.02 -0.02 -0.01 0.03 24 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 25 6 -0.00 -0.01 0.01 0.03 0.11 -0.15 -0.02 -0.10 0.12 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.07 0.20 0.04 -0.20 0.67 0.23 -0.14 0.67 0.29 33 1 0.02 -0.03 -0.06 -0.02 -0.03 0.10 -0.05 0.21 0.11 34 1 -0.02 -0.13 -0.08 -0.10 0.21 -0.04 0.05 -0.25 -0.08 35 1 -0.00 0.01 -0.01 0.04 -0.05 -0.05 0.03 -0.05 -0.07 36 1 -0.01 0.00 0.03 -0.04 -0.03 0.15 -0.04 -0.03 0.15 37 1 -0.02 0.00 0.02 -0.08 0.05 0.13 -0.09 0.04 0.13 38 1 -0.01 0.01 0.03 0.04 0.01 -0.06 0.07 0.01 -0.08 39 1 -0.35 -0.09 -0.03 -0.02 0.00 -0.04 -0.04 0.00 -0.07 40 1 0.12 0.00 0.09 -0.03 0.00 -0.03 -0.05 -0.00 -0.04 41 1 -0.54 -0.19 0.28 0.01 0.01 -0.02 -0.01 0.01 -0.03 42 1 0.02 -0.01 -0.01 -0.02 0.06 -0.03 0.09 -0.10 -0.01 43 1 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 44 1 0.01 -0.01 0.01 -0.28 0.32 0.02 0.23 -0.26 -0.02 45 1 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.00 46 1 0.02 0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.02 47 1 -0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.03 -0.01 0.04 48 1 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.01 97 98 99 A A A Frequencies -- 1355.7740 1365.9232 1383.0371 Red. masses -- 3.9987 1.5063 3.2753 Frc consts -- 4.3306 1.6558 3.6912 IR Inten -- 4.1158 6.1610 29.2491 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 5 7 -0.01 -0.01 0.01 0.04 0.05 -0.05 0.00 -0.13 0.14 6 7 -0.09 -0.01 -0.06 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.01 0.02 -0.01 0.01 -0.05 0.03 -0.01 0.10 -0.09 8 7 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 0.12 -0.15 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.01 -0.01 0.00 -0.05 0.01 0.00 0.02 0.01 0.02 11 6 0.04 -0.00 0.01 -0.02 0.01 -0.01 -0.00 0.01 0.00 12 6 0.00 0.02 0.01 0.02 -0.14 -0.05 -0.00 -0.02 -0.10 13 6 0.00 0.00 0.01 0.02 -0.00 0.00 0.02 0.04 -0.13 14 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 15 6 -0.04 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.06 -0.03 0.05 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.05 -0.01 0.07 18 6 0.18 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.05 -0.00 0.06 20 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.03 0.04 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.02 -0.10 0.07 22 6 0.00 0.02 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.00 0.00 0.02 0.03 -0.10 24 6 0.00 -0.05 0.19 0.01 -0.00 0.02 -0.00 -0.00 -0.00 25 6 -0.00 -0.01 0.02 0.01 0.03 -0.03 -0.04 -0.04 0.09 26 6 -0.15 -0.02 -0.07 -0.01 -0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.03 -0.12 0.00 0.00 -0.01 -0.00 -0.00 0.00 28 6 0.01 0.02 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.00 29 6 -0.05 0.01 -0.09 -0.01 -0.00 -0.01 0.00 0.00 -0.00 30 6 0.15 -0.03 0.26 0.01 -0.00 0.02 -0.00 0.00 -0.00 31 6 -0.02 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 0.06 -0.02 0.12 -0.05 0.07 0.02 -0.10 -0.05 33 1 0.04 -0.11 -0.05 -0.24 0.75 0.37 -0.08 0.05 0.34 34 1 -0.02 -0.07 -0.04 0.10 0.27 0.17 -0.03 0.70 0.21 35 1 0.04 0.01 0.04 -0.02 -0.01 -0.03 -0.01 0.03 0.01 36 1 -0.01 -0.01 0.01 0.02 -0.01 -0.02 -0.00 0.03 -0.02 37 1 0.03 0.02 0.02 -0.02 -0.02 -0.03 0.01 -0.00 -0.00 38 1 -0.01 -0.00 0.01 0.09 0.01 -0.16 0.09 0.01 -0.13 39 1 -0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.02 -0.01 0.04 40 1 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 41 1 0.00 0.00 -0.00 -0.07 -0.02 0.01 0.04 0.01 0.01 42 1 0.03 -0.03 -0.01 -0.09 0.10 0.03 0.13 -0.23 0.08 43 1 -0.02 0.01 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.03 -0.03 -0.00 -0.05 0.06 -0.00 0.11 -0.12 -0.00 45 1 0.25 0.06 -0.04 -0.01 -0.00 -0.01 0.00 0.00 0.00 46 1 -0.10 -0.03 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.30 0.18 -0.52 0.00 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.43 -0.05 -0.14 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1385.2341 1390.9772 1402.0504 Red. masses -- 4.0692 5.7625 1.2607 Frc consts -- 4.6005 6.5690 1.4601 IR Inten -- 25.6838 2.9225 3.2680 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 5 7 0.01 -0.06 0.06 -0.00 0.05 -0.04 0.00 -0.00 -0.00 6 7 -0.05 -0.01 -0.02 -0.13 -0.01 -0.08 0.01 0.00 0.00 7 7 -0.00 0.04 -0.04 -0.00 -0.03 0.03 0.00 -0.00 0.00 8 7 0.00 0.06 -0.07 -0.00 -0.05 0.05 -0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.05 -0.07 -0.02 0.05 0.00 -0.01 -0.02 11 6 0.08 0.04 0.08 0.06 -0.01 0.01 -0.00 0.02 0.02 12 6 -0.00 -0.01 -0.03 0.02 -0.02 0.01 0.00 -0.00 0.00 13 6 -0.05 -0.05 0.20 0.05 0.04 -0.12 -0.00 -0.00 0.01 14 6 -0.04 -0.01 0.01 -0.01 -0.01 -0.04 0.01 -0.09 -0.11 15 6 -0.03 0.01 -0.05 -0.01 -0.00 0.01 -0.00 -0.00 0.00 16 6 0.12 0.05 -0.11 -0.07 -0.03 0.06 0.01 0.00 -0.00 17 6 -0.10 0.00 -0.10 0.07 -0.00 0.07 -0.01 -0.00 -0.01 18 6 0.11 0.01 0.07 0.28 0.02 0.19 -0.01 0.00 -0.01 19 6 -0.10 0.01 -0.11 0.07 -0.00 0.08 -0.01 -0.00 -0.01 20 6 0.15 0.05 -0.06 -0.10 -0.03 0.03 0.01 0.00 -0.00 21 6 0.01 -0.05 0.04 -0.01 0.04 -0.03 -0.00 -0.00 0.01 22 6 -0.02 0.00 -0.03 -0.06 0.00 -0.06 0.00 -0.00 0.00 23 6 -0.01 -0.04 0.16 0.01 0.03 -0.11 -0.00 -0.00 0.01 24 6 -0.08 0.00 -0.07 -0.17 -0.00 -0.14 0.00 0.00 0.00 25 6 -0.02 -0.01 0.03 0.02 0.00 -0.03 -0.00 0.00 0.00 26 6 0.03 0.00 0.01 0.07 0.01 0.01 -0.00 -0.00 0.00 27 6 -0.03 -0.02 0.06 -0.08 -0.05 0.13 0.00 0.00 -0.00 28 6 -0.02 -0.02 0.07 -0.06 -0.05 0.17 0.00 0.00 -0.00 29 6 0.07 0.01 0.00 0.18 0.04 -0.00 -0.01 -0.00 0.00 30 6 -0.03 0.01 -0.07 -0.05 0.03 -0.16 0.00 -0.00 0.00 31 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 32 1 -0.34 -0.24 -0.44 -0.22 0.22 -0.08 0.03 -0.08 -0.02 33 1 -0.03 0.03 0.10 -0.03 0.19 0.04 -0.00 0.02 0.01 34 1 -0.05 0.36 0.11 0.04 -0.24 -0.08 -0.00 0.02 0.01 35 1 0.05 -0.07 0.06 0.09 0.09 0.10 0.11 0.49 0.30 36 1 0.03 -0.07 -0.13 -0.07 0.04 0.11 -0.26 0.31 0.37 37 1 0.11 0.00 -0.13 0.03 0.06 0.13 0.02 0.14 0.54 38 1 0.14 0.02 -0.21 -0.02 -0.00 0.03 0.04 0.01 -0.07 39 1 -0.03 0.01 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 0.01 40 1 0.05 0.00 0.02 -0.06 -0.00 -0.04 0.01 -0.00 0.01 41 1 -0.12 -0.03 0.02 0.07 0.02 -0.02 -0.02 -0.01 0.01 42 1 0.04 -0.09 0.05 -0.03 0.07 -0.04 -0.01 0.00 0.01 43 1 0.03 0.03 -0.07 0.13 0.07 -0.22 -0.00 -0.00 0.01 44 1 0.04 -0.04 -0.00 -0.04 0.04 0.01 0.00 0.00 -0.00 45 1 0.11 0.02 0.02 0.24 0.04 0.03 -0.00 -0.00 0.00 46 1 -0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 47 1 0.09 0.04 -0.09 0.24 0.11 -0.26 -0.01 -0.00 0.01 48 1 -0.02 -0.00 -0.01 -0.10 -0.01 -0.03 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1409.0215 1424.6073 1451.8521 Red. masses -- 1.7817 3.4075 1.3956 Frc consts -- 2.0841 4.0745 1.7332 IR Inten -- 20.9301 57.6542 196.1673 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.02 0.02 0.02 0.03 -0.05 -0.03 5 7 0.01 -0.02 0.00 -0.07 -0.02 0.10 -0.03 0.02 0.01 6 7 -0.04 -0.00 -0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.00 -0.01 -0.10 0.14 -0.01 0.00 0.01 -0.01 8 7 -0.00 0.03 -0.03 0.02 -0.14 0.11 0.00 -0.03 0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.06 0.04 -0.02 0.04 -0.03 -0.02 -0.02 0.12 -0.00 11 6 -0.13 -0.01 -0.10 -0.04 0.02 -0.01 0.03 -0.03 -0.01 12 6 -0.01 0.01 0.00 0.01 -0.01 -0.05 0.00 -0.05 -0.03 13 6 -0.02 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 0.04 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 15 6 0.05 -0.01 0.09 0.01 -0.00 0.01 -0.01 0.00 0.00 16 6 0.03 0.01 -0.00 0.01 0.00 0.00 0.03 0.00 0.02 17 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.06 0.00 0.04 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.03 0.00 -0.03 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 20 6 0.04 0.01 -0.00 0.02 0.00 0.00 0.03 0.01 0.00 21 6 0.00 -0.03 0.03 -0.03 0.19 -0.16 0.00 0.02 -0.03 22 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.02 0.01 0.01 0.17 -0.15 -0.06 0.01 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.70 -0.08 0.56 0.20 -0.14 0.10 -0.08 0.08 -0.04 33 1 0.02 -0.09 -0.09 0.01 -0.19 0.27 -0.02 -0.07 0.18 34 1 -0.04 0.08 0.02 0.15 0.25 0.14 0.13 0.23 0.15 35 1 -0.12 0.06 -0.11 -0.06 0.03 -0.03 0.10 -0.03 0.07 36 1 0.02 0.03 0.04 0.02 0.01 -0.03 -0.05 0.04 0.08 37 1 -0.15 -0.05 0.05 -0.04 -0.02 0.01 0.10 0.03 -0.02 38 1 -0.07 -0.01 0.11 0.21 0.02 -0.34 -0.47 -0.07 0.73 39 1 0.02 -0.00 0.02 0.01 0.00 0.02 0.02 -0.01 0.03 40 1 0.04 -0.00 0.04 0.02 -0.00 0.03 0.03 -0.01 0.05 41 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.06 -0.02 0.03 42 1 -0.03 0.01 0.03 0.38 -0.26 -0.20 0.04 -0.01 -0.03 43 1 0.04 0.02 -0.06 0.00 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.03 -0.02 -0.02 -0.20 0.07 0.19 0.04 -0.03 -0.01 45 1 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 46 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.05 0.03 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1463.7940 1479.0550 1489.0981 Red. masses -- 3.4416 2.7982 1.3158 Frc consts -- 4.3448 3.6065 1.7190 IR Inten -- 20.8899 41.3921 3.4164 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.02 0.01 -0.04 0.01 -0.00 0.02 3 9 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.01 0.00 -0.01 4 8 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.02 0.00 -0.04 0.01 0.00 -0.03 6 7 0.04 0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 0.01 -0.03 0.01 0.01 -0.02 0.01 8 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 9 7 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.00 -0.00 -0.02 11 6 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.04 0.06 -0.03 -0.04 0.04 -0.04 13 6 0.00 -0.00 0.00 0.01 0.03 -0.10 -0.00 -0.01 0.04 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 0.01 -0.01 15 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.17 -0.00 0.15 -0.06 0.00 -0.06 17 6 0.00 0.00 -0.00 -0.11 -0.02 0.00 0.04 0.01 0.00 18 6 -0.13 -0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.13 -0.03 0.01 0.04 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.14 0.02 0.04 -0.05 -0.01 -0.02 21 6 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.00 0.01 22 6 0.04 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.02 -0.14 0.02 -0.01 0.06 24 6 0.08 -0.00 0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.03 0.03 0.01 -0.02 0.02 0.01 26 6 0.21 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.18 -0.05 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.19 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.17 0.05 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.03 -0.02 0.11 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.04 -0.07 0.07 -0.03 0.01 -0.04 -0.03 33 1 -0.00 -0.01 0.02 -0.02 -0.25 0.37 -0.03 -0.31 0.46 34 1 0.02 -0.00 0.01 0.49 -0.28 0.07 0.56 -0.11 0.18 35 1 -0.00 0.00 0.00 -0.02 0.02 -0.01 -0.01 0.20 0.08 36 1 -0.00 0.01 -0.00 0.02 -0.07 -0.02 0.03 -0.31 0.08 37 1 0.01 0.01 0.01 -0.07 -0.03 -0.01 -0.33 -0.13 -0.02 38 1 -0.00 -0.00 0.00 0.13 0.02 -0.23 -0.01 -0.00 0.01 39 1 -0.00 0.00 -0.00 0.05 -0.03 0.17 -0.03 0.01 -0.06 40 1 -0.00 0.00 -0.00 0.07 -0.04 0.23 -0.02 0.02 -0.08 41 1 0.00 0.00 -0.00 -0.29 -0.11 0.18 0.10 0.04 -0.07 42 1 -0.00 0.00 0.00 -0.04 0.03 0.02 -0.02 0.02 0.01 43 1 -0.10 -0.04 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.03 -0.01 -0.02 45 1 -0.49 -0.06 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.06 0.09 -0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.03 0.09 -0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.45 -0.05 -0.16 0.00 0.00 0.00 0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1489.9125 1497.5572 1526.8249 Red. masses -- 1.0922 1.0760 3.7207 Frc consts -- 1.4285 1.4218 5.1104 IR Inten -- 15.6250 10.1801 16.5646 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 5 7 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.13 -0.10 -0.06 6 7 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.04 -0.01 0.00 7 7 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.06 0.06 0.02 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 10 6 -0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.02 -0.01 11 6 -0.02 -0.02 0.00 -0.04 0.02 -0.02 -0.02 -0.01 -0.01 12 6 -0.02 0.02 -0.02 -0.01 0.01 -0.00 -0.04 0.03 0.02 13 6 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.02 -0.03 0.02 -0.04 0.02 -0.02 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.09 0.02 -0.01 16 6 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.08 -0.06 0.21 19 6 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.07 0.03 0.07 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.05 -0.17 23 6 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.01 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.07 -0.06 -0.03 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.08 0.01 0.04 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 0.05 -0.13 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.08 29 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 -0.00 0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 32 1 0.03 0.04 0.08 0.10 -0.04 0.07 -0.05 0.02 -0.01 33 1 -0.02 -0.15 0.23 -0.01 -0.01 0.03 -0.06 0.16 -0.03 34 1 0.28 -0.08 0.08 0.05 -0.05 -0.00 0.08 -0.16 -0.02 35 1 -0.09 -0.28 -0.19 0.55 -0.31 0.29 0.00 -0.01 -0.00 36 1 -0.01 0.56 -0.21 -0.21 -0.08 0.45 -0.01 0.05 0.01 37 1 0.52 0.23 0.11 0.26 0.01 -0.40 0.03 0.02 0.02 38 1 0.03 0.00 -0.05 0.05 0.01 -0.08 -0.09 -0.02 0.15 39 1 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 40 1 -0.01 0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 0.03 0.01 -0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 42 1 -0.01 0.01 0.01 -0.00 -0.01 0.01 0.02 -0.10 0.08 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.25 -0.06 0.04 44 1 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.15 0.07 0.12 45 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.27 -0.06 0.02 46 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.24 -0.13 0.33 47 1 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.22 -0.11 0.29 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.34 -0.08 0.06 112 113 114 A A A Frequencies -- 1527.1177 1550.5549 1583.5637 Red. masses -- 4.1159 3.7599 4.4525 Frc consts -- 5.6553 5.3260 6.5784 IR Inten -- 17.4340 171.5229 59.4540 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 7 0.22 -0.17 -0.11 0.01 -0.00 -0.01 -0.01 0.01 -0.00 6 7 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.08 -0.03 0.04 7 7 -0.11 0.10 0.04 -0.00 0.00 0.00 -0.01 0.00 0.00 8 7 -0.02 0.06 -0.04 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 7 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 -0.02 0.03 -0.01 -0.04 -0.01 -0.01 -0.00 0.01 -0.00 11 6 0.03 -0.01 0.01 0.00 0.00 -0.00 -0.04 -0.01 -0.01 12 6 -0.07 0.06 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.21 0.04 0.03 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.06 -0.01 0.00 -0.00 -0.00 0.00 0.18 0.05 -0.04 16 6 0.00 0.00 -0.00 -0.11 -0.06 0.14 -0.00 -0.00 0.00 17 6 0.01 0.00 0.00 -0.14 0.01 -0.17 -0.00 0.00 -0.00 18 6 0.05 0.04 -0.13 -0.00 -0.00 0.00 -0.19 -0.09 0.21 19 6 0.00 0.00 0.00 -0.09 0.02 -0.15 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.09 -0.05 0.11 -0.00 -0.00 0.00 21 6 -0.13 0.05 0.12 -0.00 0.00 0.00 0.01 -0.02 0.00 22 6 -0.04 -0.03 0.11 0.00 0.00 -0.00 0.06 0.05 -0.15 23 6 -0.01 -0.00 0.00 0.24 0.04 0.06 0.00 -0.00 0.00 24 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.20 0.07 -0.10 25 6 0.12 -0.10 -0.05 0.00 -0.00 -0.00 0.01 -0.01 -0.01 26 6 -0.05 -0.00 -0.03 0.00 -0.00 0.00 -0.10 -0.01 -0.05 27 6 -0.05 -0.03 0.08 0.00 0.00 -0.00 0.01 -0.02 0.09 28 6 -0.02 -0.02 0.05 0.00 0.00 -0.00 -0.06 -0.04 0.13 29 6 -0.05 0.00 -0.05 0.00 0.00 0.00 -0.15 -0.03 -0.02 30 6 0.08 0.02 -0.00 -0.00 -0.00 -0.00 0.14 0.05 -0.07 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.01 0.04 0.00 -0.01 0.02 0.00 -0.09 -0.00 -0.05 33 1 -0.11 0.31 -0.06 -0.01 0.05 0.02 0.00 -0.01 -0.00 34 1 0.13 -0.29 -0.03 -0.00 -0.03 -0.01 0.00 0.00 0.00 35 1 -0.07 0.06 -0.03 -0.01 0.00 -0.01 0.03 -0.01 0.01 36 1 0.03 -0.01 -0.06 0.01 -0.01 -0.01 -0.02 0.04 0.04 37 1 -0.06 -0.00 0.07 -0.01 -0.00 0.00 0.03 0.01 -0.00 38 1 -0.15 -0.03 0.25 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 39 1 -0.01 -0.00 -0.01 0.44 0.02 0.36 0.00 -0.00 0.00 40 1 -0.01 0.00 -0.01 0.37 0.02 0.25 0.00 0.00 0.00 41 1 -0.01 -0.00 -0.00 0.45 0.11 -0.03 0.00 0.00 -0.00 42 1 0.03 -0.18 0.13 -0.00 -0.00 0.00 -0.02 0.02 0.00 43 1 0.15 0.04 -0.03 -0.00 0.00 -0.00 -0.27 -0.07 0.08 44 1 -0.26 0.13 0.21 -0.01 0.00 0.01 -0.02 0.01 0.02 45 1 0.17 0.04 -0.01 -0.00 -0.00 0.00 0.42 0.09 -0.02 46 1 0.15 0.08 -0.21 -0.00 -0.00 0.00 0.22 0.09 -0.21 47 1 0.14 0.07 -0.18 -0.00 -0.00 0.00 0.24 0.11 -0.28 48 1 0.21 0.05 -0.03 -0.01 -0.00 0.00 0.39 0.07 0.02 115 116 117 A A A Frequencies -- 1586.2167 1588.2095 1633.3067 Red. masses -- 4.4521 8.6222 7.4727 Frc consts -- 6.5999 12.8140 11.7452 IR Inten -- 105.9262 24.1862 0.0265 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 7 0.11 -0.15 0.02 0.01 -0.02 0.00 -0.00 -0.00 0.00 6 7 0.02 0.01 -0.01 -0.36 -0.11 0.18 -0.08 -0.03 0.06 7 7 0.10 -0.08 -0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 8 7 0.11 -0.15 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 10 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 11 6 0.01 -0.00 0.00 -0.10 -0.02 -0.01 -0.02 -0.01 0.00 12 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.03 -0.01 0.01 0.52 0.15 -0.16 0.11 0.03 -0.05 16 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.02 -0.01 0.02 0.10 0.06 -0.19 -0.00 0.03 -0.15 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.20 0.27 -0.03 -0.03 0.04 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.01 -0.02 -0.07 -0.05 0.16 -0.01 -0.02 0.07 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 0.02 0.00 -0.00 -0.10 -0.01 -0.03 0.16 -0.05 0.37 25 6 -0.22 0.17 0.10 -0.03 0.02 0.01 -0.00 0.00 0.00 26 6 -0.01 -0.00 -0.01 0.11 0.01 0.05 -0.17 0.01 -0.17 27 6 0.00 -0.00 0.00 0.00 -0.01 0.05 -0.01 0.06 -0.25 28 6 -0.00 -0.00 0.02 -0.00 0.03 -0.11 -0.02 -0.06 0.25 29 6 -0.01 -0.00 0.00 -0.04 0.00 -0.05 0.18 0.00 0.15 30 6 0.01 0.00 -0.01 0.03 -0.03 0.14 -0.15 0.04 -0.31 31 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 32 1 0.01 0.00 0.01 -0.33 -0.00 -0.19 -0.08 -0.00 -0.05 33 1 -0.03 0.16 -0.07 0.00 -0.00 -0.02 0.00 -0.01 -0.00 34 1 -0.10 0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.07 -0.03 0.03 0.01 -0.00 0.01 36 1 0.00 -0.00 -0.01 -0.06 0.10 0.10 -0.01 0.01 0.02 37 1 -0.00 0.00 0.00 0.08 0.02 -0.01 0.01 0.00 -0.00 38 1 0.02 0.01 -0.02 -0.02 -0.00 0.04 -0.00 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 42 1 0.39 -0.43 -0.06 0.05 -0.06 -0.01 0.00 -0.00 -0.00 43 1 -0.03 -0.01 0.00 0.16 0.03 0.02 0.04 -0.00 0.06 44 1 0.41 -0.20 -0.32 0.06 -0.03 -0.04 0.00 -0.00 -0.00 45 1 0.04 0.01 -0.00 -0.28 -0.06 0.02 0.25 0.09 -0.16 46 1 0.01 0.01 -0.01 0.02 0.00 0.01 -0.27 -0.08 0.10 47 1 0.02 0.01 -0.02 -0.14 -0.05 0.07 0.29 0.10 -0.17 48 1 0.02 0.00 0.00 0.02 0.02 -0.05 -0.26 -0.08 0.13 118 119 120 A A A Frequencies -- 1669.5256 1685.2177 1696.7888 Red. masses -- 8.8274 6.1954 7.8332 Frc consts -- 14.4968 10.3664 13.2876 IR Inten -- 89.7416 177.4574 173.7272 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.02 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.11 -0.37 0.00 0.00 -0.00 -0.22 -0.04 -0.05 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.15 -0.09 0.23 -0.00 -0.00 0.00 0.37 0.08 0.01 17 6 0.08 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.32 -0.03 -0.17 20 6 0.15 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.09 -0.14 0.45 -0.00 -0.00 0.00 0.23 0.04 0.04 24 6 0.00 0.00 -0.00 -0.19 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.09 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.30 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.03 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.02 -0.01 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 38 1 0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.29 -0.05 -0.08 0.00 -0.00 0.00 -0.18 0.03 -0.29 40 1 0.30 0.07 -0.01 -0.00 0.00 -0.00 0.20 -0.04 0.31 41 1 -0.26 -0.02 -0.15 -0.00 -0.00 0.00 0.29 0.11 -0.17 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.36 -0.05 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.09 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.10 0.10 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.34 0.04 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2366.6036 3085.0935 3118.4073 Red. masses -- 12.6790 1.0358 1.0796 Frc consts -- 41.8393 5.8085 6.1853 IR Inten -- 250.7990 26.5273 7.7276 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.51 -0.16 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.03 -0.05 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 0.02 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.00 -0.01 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.22 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.52 -0.36 0.60 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.40 -0.09 -0.06 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.09 -0.19 35 1 -0.00 0.00 -0.00 -0.29 -0.19 0.34 0.05 0.03 -0.05 36 1 -0.00 0.00 0.00 0.56 0.08 0.24 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.23 0.55 -0.19 -0.02 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3119.1927 3168.9901 3192.1398 Red. masses -- 1.0682 1.1032 1.1029 Frc consts -- 6.1233 6.5278 6.6211 IR Inten -- 19.3463 28.0701 12.4266 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.02 0.02 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.01 12 6 -0.05 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.04 0.04 0.06 0.05 -0.04 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.27 -0.19 0.32 0.01 0.01 -0.01 -0.06 -0.04 0.07 33 1 0.76 0.17 0.10 -0.00 -0.00 -0.00 0.01 0.00 0.00 34 1 -0.16 -0.16 0.34 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 0.03 0.02 -0.03 0.04 0.01 -0.03 -0.52 -0.33 0.61 36 1 0.01 -0.00 0.00 -0.63 -0.11 -0.27 -0.33 -0.04 -0.15 37 1 -0.01 0.02 -0.01 -0.25 0.64 -0.21 0.12 -0.26 0.08 38 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3200.9446 3232.5455 3238.1972 Red. masses -- 1.1037 1.0888 1.0903 Frc consts -- 6.6626 6.7031 6.7361 IR Inten -- 0.4479 6.7691 2.5082 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.02 -0.07 -0.00 -0.00 0.01 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 0.02 28 6 -0.00 -0.00 0.00 0.04 0.00 0.03 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.10 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.33 0.75 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 0.00 -0.03 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.03 -0.20 0.81 0.00 0.02 -0.08 46 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 -0.34 -0.01 -0.23 47 1 0.00 0.00 0.00 -0.43 -0.02 -0.30 0.05 0.00 0.04 48 1 -0.00 -0.00 0.00 -0.00 -0.02 0.09 -0.04 -0.22 0.87 130 131 132 A A A Frequencies -- 3245.9721 3247.9962 3254.8695 Red. masses -- 1.0886 1.0964 1.0951 Frc consts -- 6.7578 6.8147 6.8353 IR Inten -- 0.0394 5.4125 1.2267 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.04 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.00 -0.04 28 6 -0.00 -0.00 -0.00 -0.06 -0.00 -0.04 0.01 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 30 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.47 0.23 -0.51 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.22 -0.11 0.63 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.02 -0.13 0.51 0.00 0.01 -0.05 46 1 0.00 0.00 0.00 0.08 0.00 0.05 0.74 0.03 0.51 47 1 0.00 0.00 0.00 0.69 0.03 0.48 -0.07 -0.00 -0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 -0.10 0.40 133 134 135 A A A Frequencies -- 3257.1805 3263.8665 3294.6620 Red. masses -- 1.0958 1.0943 1.0974 Frc consts -- 6.8496 6.8686 7.0183 IR Inten -- 4.4620 1.6414 2.7358 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.03 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.44 -0.21 0.47 0.03 0.01 -0.03 0.00 -0.00 0.00 40 1 -0.01 -0.01 0.01 -0.63 -0.32 0.70 -0.00 -0.00 0.00 41 1 0.24 -0.12 0.69 0.01 -0.00 0.01 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 0.10 -0.23 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.68 -0.67 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3301.9026 3302.4441 3607.2335 Red. masses -- 1.1017 1.0955 1.0675 Frc consts -- 7.0770 7.0392 8.1844 IR Inten -- 2.5933 6.7557 548.5094 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.03 0.03 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 0.00 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.18 0.98 -0.09 39 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.37 -0.34 0.82 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.63 -0.04 0.77 0.00 -0.00 0.00 44 1 -0.01 0.19 -0.19 0.00 -0.00 0.00 -0.00 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.00 -0.01 0.05 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6537.77067******************** X 0.99969 0.02242 -0.01057 Y -0.01718 0.93408 0.35664 Z 0.01786 -0.35635 0.93418 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01325 0.00299 0.00286 Rotational constants (GHZ): 0.27605 0.06231 0.05963 Zero-point vibrational energy 949028.1 (Joules/Mol) 226.82317 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.61 21.77 33.02 49.12 54.78 (Kelvin) 70.11 80.86 92.15 103.68 136.13 178.69 198.88 208.11 231.33 267.72 289.75 306.17 325.93 345.25 346.09 400.29 410.48 413.70 434.63 462.35 494.49 519.45 560.93 579.79 586.33 598.15 643.58 675.76 694.90 747.41 762.26 779.19 824.01 824.96 846.94 858.72 890.99 901.06 909.14 928.87 949.11 969.36 997.65 1006.84 1033.64 1044.29 1064.15 1089.07 1120.47 1126.02 1129.73 1132.71 1204.61 1215.37 1224.70 1257.00 1265.87 1273.30 1313.03 1336.44 1342.39 1406.40 1413.36 1413.78 1428.83 1433.88 1442.87 1468.83 1491.41 1500.69 1525.64 1548.86 1566.58 1615.16 1632.09 1648.22 1653.32 1689.02 1707.43 1711.94 1736.58 1747.51 1788.35 1794.24 1800.28 1823.97 1838.43 1909.36 1913.87 1927.87 1934.86 1950.66 1965.26 1989.88 1993.04 2001.31 2017.24 2027.27 2049.69 2088.89 2106.07 2128.03 2142.48 2143.65 2154.65 2196.76 2197.18 2230.90 2278.39 2282.21 2285.08 2349.96 2402.08 2424.65 2441.30 3405.01 4438.76 4486.69 4487.82 4559.47 4592.78 4605.45 4650.91 4659.04 4670.23 4673.14 4683.03 4686.36 4695.98 4740.28 4750.70 4751.48 5190.00 Zero-point correction= 0.361466 (Hartree/Particle) Thermal correction to Energy= 0.387825 Thermal correction to Enthalpy= 0.388770 Thermal correction to Gibbs Free Energy= 0.300446 Sum of electronic and zero-point Energies= -1793.389605 Sum of electronic and thermal Energies= -1793.363246 Sum of electronic and thermal Enthalpies= -1793.362301 Sum of electronic and thermal Free Energies= -1793.450625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.364 100.854 185.893 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.992 Vibrational 241.587 94.892 104.786 Vibration 1 0.593 1.987 8.273 Vibration 2 0.593 1.986 7.188 Vibration 3 0.593 1.985 6.361 Vibration 4 0.594 1.983 5.573 Vibration 5 0.594 1.982 5.357 Vibration 6 0.595 1.978 4.868 Vibration 7 0.596 1.975 4.586 Vibration 8 0.597 1.971 4.328 Vibration 9 0.598 1.967 4.096 Vibration 10 0.603 1.953 3.562 Vibration 11 0.610 1.929 3.034 Vibration 12 0.614 1.915 2.828 Vibration 13 0.616 1.908 2.742 Vibration 14 0.622 1.890 2.541 Vibration 15 0.632 1.859 2.267 Vibration 16 0.638 1.838 2.120 Vibration 17 0.644 1.821 2.020 Vibration 18 0.650 1.801 1.906 Vibration 19 0.657 1.779 1.803 Vibration 20 0.658 1.778 1.799 Vibration 21 0.679 1.714 1.545 Vibration 22 0.683 1.701 1.502 Vibration 23 0.685 1.697 1.488 Vibration 24 0.694 1.670 1.405 Vibration 25 0.707 1.633 1.303 Vibration 26 0.722 1.588 1.195 Vibration 27 0.735 1.553 1.118 Vibration 28 0.758 1.492 1.001 Vibration 29 0.768 1.464 0.952 Vibration 30 0.772 1.454 0.935 Vibration 31 0.779 1.436 0.907 Vibration 32 0.806 1.367 0.804 Vibration 33 0.827 1.317 0.738 Vibration 34 0.839 1.288 0.702 Vibration 35 0.874 1.207 0.611 Vibration 36 0.885 1.184 0.588 Vibration 37 0.897 1.158 0.562 Vibration 38 0.929 1.090 0.499 Vibration 39 0.930 1.089 0.498 Vibration 40 0.946 1.056 0.470 Vibration 41 0.955 1.039 0.455 Vibration 42 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.637682-138 -138.195396 -318.206659 Total V=0 0.116721D+29 28.067148 64.626996 Vib (Bot) 0.655108-154 -154.183687 -355.021060 Vib (Bot) 1 0.236417D+02 1.373680 3.163014 Vib (Bot) 2 0.136917D+02 1.136459 2.616793 Vib (Bot) 3 0.902506D+01 0.955450 2.200005 Vib (Bot) 4 0.606286D+01 0.782678 1.802182 Vib (Bot) 5 0.543519D+01 0.735215 1.692895 Vib (Bot) 6 0.424274D+01 0.627647 1.445210 Vib (Bot) 7 0.367617D+01 0.565396 1.301872 Vib (Bot) 8 0.322259D+01 0.508206 1.170187 Vib (Bot) 9 0.286118D+01 0.456546 1.051235 Vib (Bot) 10 0.217131D+01 0.336722 0.775331 Vib (Bot) 11 0.164385D+01 0.215863 0.497043 Vib (Bot) 12 0.147168D+01 0.167812 0.386402 Vib (Bot) 13 0.140399D+01 0.147363 0.339317 Vib (Bot) 14 0.125710D+01 0.099369 0.228805 Vib (Bot) 15 0.107712D+01 0.032263 0.074288 Vib (Bot) 16 0.989603D+00 -0.004539 -0.010451 Vib (Bot) 17 0.932309D+00 -0.030440 -0.070091 Vib (Bot) 18 0.870748D+00 -0.060107 -0.138402 Vib (Bot) 19 0.817161D+00 -0.087693 -0.201919 Vib (Bot) 20 0.814944D+00 -0.088872 -0.204636 Vib (Bot) 21 0.691698D+00 -0.160084 -0.368606 Vib (Bot) 22 0.671994D+00 -0.172635 -0.397506 Vib (Bot) 23 0.665967D+00 -0.176547 -0.406515 Vib (Bot) 24 0.628819D+00 -0.201474 -0.463912 Vib (Bot) 25 0.584501D+00 -0.233215 -0.536997 Vib (Bot) 26 0.539008D+00 -0.268405 -0.618025 Vib (Bot) 27 0.507329D+00 -0.294710 -0.678595 Vib (Bot) 28 0.460533D+00 -0.336739 -0.775370 Vib (Bot) 29 0.441339D+00 -0.355227 -0.817941 Vib (Bot) 30 0.434950D+00 -0.361561 -0.832524 Vib (Bot) 31 0.423735D+00 -0.372905 -0.858646 Vib (Bot) 32 0.384211D+00 -0.415430 -0.956562 Vib (Bot) 33 0.359224D+00 -0.444635 -1.023809 Vib (Bot) 34 0.345391D+00 -0.461689 -1.063078 Vib (Bot) 35 0.310870D+00 -0.507421 -1.168379 Vib (Bot) 36 0.301923D+00 -0.520104 -1.197583 Vib (Bot) 37 0.292120D+00 -0.534439 -1.230591 Vib (Bot) 38 0.268006D+00 -0.571855 -1.316744 Vib (Bot) 39 0.267523D+00 -0.572639 -1.318550 Vib (Bot) 40 0.256618D+00 -0.590713 -1.360166 Vib (Bot) 41 0.250997D+00 -0.600332 -1.382316 Vib (Bot) 42 0.236332D+00 -0.626478 -1.442519 Vib (V=0) 0.119910D+13 12.078856 27.812595 Vib (V=0) 1 0.241470D+02 1.382864 3.184161 Vib (V=0) 2 0.142009D+02 1.152315 2.653304 Vib (V=0) 3 0.953890D+01 0.979498 2.255378 Vib (V=0) 4 0.658345D+01 0.818453 1.884558 Vib (V=0) 5 0.595814D+01 0.775111 1.784759 Vib (V=0) 6 0.477210D+01 0.678710 1.562787 Vib (V=0) 7 0.421002D+01 0.624284 1.437467 Vib (V=0) 8 0.376115D+01 0.575321 1.324725 Vib (V=0) 9 0.340454D+01 0.532059 1.225111 Vib (V=0) 10 0.272814D+01 0.435866 1.003618 Vib (V=0) 11 0.221821D+01 0.346003 0.796701 Vib (V=0) 12 0.205429D+01 0.312663 0.719932 Vib (V=0) 13 0.199036D+01 0.298932 0.688317 Vib (V=0) 14 0.185288D+01 0.267848 0.616743 Vib (V=0) 15 0.168751D+01 0.227246 0.523254 Vib (V=0) 16 0.160874D+01 0.206487 0.475454 Vib (V=0) 17 0.155792D+01 0.192546 0.443353 Vib (V=0) 18 0.150409D+01 0.177275 0.408190 Vib (V=0) 19 0.145799D+01 0.163756 0.377061 Vib (V=0) 20 0.145610D+01 0.163192 0.375764 Vib (V=0) 21 0.135349D+01 0.131455 0.302687 Vib (V=0) 22 0.133760D+01 0.126327 0.290878 Vib (V=0) 23 0.133277D+01 0.124757 0.287262 Vib (V=0) 24 0.130338D+01 0.115070 0.264958 Vib (V=0) 25 0.126918D+01 0.103524 0.238373 Vib (V=0) 26 0.123521D+01 0.091740 0.211239 Vib (V=0) 27 0.121231D+01 0.083613 0.192526 Vib (V=0) 28 0.117977D+01 0.071798 0.165322 Vib (V=0) 29 0.116692D+01 0.067041 0.154367 Vib (V=0) 30 0.116271D+01 0.065471 0.150751 Vib (V=0) 31 0.115540D+01 0.062733 0.144448 Vib (V=0) 32 0.113057D+01 0.053297 0.122722 Vib (V=0) 33 0.111566D+01 0.047533 0.109450 Vib (V=0) 34 0.110770D+01 0.044421 0.102283 Vib (V=0) 35 0.108876D+01 0.036933 0.085041 Vib (V=0) 36 0.108409D+01 0.035064 0.080738 Vib (V=0) 37 0.107908D+01 0.033054 0.076109 Vib (V=0) 38 0.106730D+01 0.028286 0.065131 Vib (V=0) 39 0.106707D+01 0.028193 0.064917 Vib (V=0) 40 0.106201D+01 0.026128 0.060161 Vib (V=0) 41 0.105946D+01 0.025086 0.057763 Vib (V=0) 42 0.105304D+01 0.022445 0.051681 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270987D+08 7.432948 17.114995 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000002866 -0.000001997 2 9 0.000000306 -0.000002221 -0.000000726 3 9 -0.000000077 0.000001177 -0.000000187 4 8 -0.000000217 0.000001363 0.000000559 5 7 0.000000005 -0.000001027 0.000002636 6 7 0.000000188 -0.000000137 -0.000001332 7 7 -0.000000293 0.000000258 0.000003569 8 7 -0.000000168 -0.000001031 0.000004785 9 7 -0.000000293 0.000002465 -0.000000007 10 6 0.000000044 0.000000093 0.000000085 11 6 0.000000144 -0.000000382 -0.000001578 12 6 0.000000050 -0.000001242 0.000001214 13 6 0.000000017 0.000000318 0.000000031 14 6 0.000000035 0.000000989 -0.000002638 15 6 0.000000132 -0.000001026 -0.000001380 16 6 0.000000013 -0.000000849 -0.000000316 17 6 -0.000000267 0.000001778 0.000000233 18 6 0.000000181 -0.000001069 -0.000001319 19 6 0.000000136 -0.000000545 -0.000000477 20 6 -0.000000322 0.000002057 0.000000275 21 6 0.000000070 -0.000001912 0.000003560 22 6 0.000000382 -0.000002555 -0.000001716 23 6 -0.000000097 0.000000910 -0.000000176 24 6 0.000000093 -0.000000335 -0.000001020 25 6 -0.000000255 0.000000153 0.000004705 26 6 0.000000167 -0.000001149 -0.000001172 27 6 -0.000000100 0.000001246 -0.000000704 28 6 0.000000111 -0.000000441 -0.000000878 29 6 -0.000000264 0.000001962 -0.000000455 30 6 -0.000000096 0.000001113 -0.000000457 31 6 -0.000000147 0.000001877 -0.000000279 32 1 0.000000252 -0.000001281 -0.000001982 33 1 0.000000086 -0.000001414 0.000001329 34 1 0.000000233 -0.000002381 0.000000809 35 1 -0.000000087 0.000001934 -0.000002261 36 1 -0.000000025 0.000001432 -0.000002703 37 1 0.000000136 0.000000681 -0.000003799 38 1 -0.000000251 0.000001381 0.000001681 39 1 -0.000000331 0.000002679 0.000000597 40 1 0.000000216 -0.000001467 -0.000000782 41 1 -0.000000385 0.000003208 0.000000503 42 1 0.000000137 -0.000002910 0.000003170 43 1 0.000000486 -0.000003472 -0.000001850 44 1 -0.000000449 0.000001019 0.000005639 45 1 0.000000369 -0.000002339 -0.000001460 46 1 -0.000000194 0.000001870 -0.000000617 47 1 0.000000180 -0.000001076 -0.000000972 48 1 -0.000000358 0.000003167 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000102 RMS 0.000000019 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00054 0.00192 0.00239 0.00289 0.00460 Eigenvalues --- 0.00589 0.00954 0.01067 0.01468 0.01470 Eigenvalues --- 0.01549 0.01657 0.01753 0.01757 0.01793 Eigenvalues --- 0.01864 0.01963 0.02218 0.02233 0.02322 Eigenvalues --- 0.02355 0.02385 0.02451 0.02472 0.02507 Eigenvalues --- 0.02666 0.02723 0.02841 0.02851 0.03434 Eigenvalues --- 0.03727 0.03771 0.03854 0.04163 0.04368 Eigenvalues --- 0.04484 0.04557 0.04781 0.04873 0.05190 Eigenvalues --- 0.05342 0.05884 0.05976 0.06707 0.07393 Eigenvalues --- 0.07697 0.08140 0.08155 0.08263 0.09657 Eigenvalues --- 0.09919 0.10599 0.11171 0.11221 0.11624 Eigenvalues --- 0.11700 0.11899 0.12012 0.12189 0.12379 Eigenvalues --- 0.12711 0.13626 0.14698 0.15038 0.15383 Eigenvalues --- 0.16344 0.17413 0.17558 0.17716 0.18130 Eigenvalues --- 0.18415 0.18615 0.19028 0.19126 0.19358 Eigenvalues --- 0.19716 0.20369 0.20713 0.20906 0.21306 Eigenvalues --- 0.22829 0.23385 0.23583 0.23787 0.25518 Eigenvalues --- 0.26662 0.27059 0.27535 0.27953 0.29813 Eigenvalues --- 0.30049 0.30687 0.31372 0.31832 0.32849 Eigenvalues --- 0.34311 0.34901 0.35037 0.35118 0.35305 Eigenvalues --- 0.35361 0.35712 0.36227 0.36889 0.36959 Eigenvalues --- 0.37188 0.37301 0.37484 0.37530 0.37697 Eigenvalues --- 0.37858 0.37963 0.38211 0.38346 0.38711 Eigenvalues --- 0.39641 0.40868 0.41818 0.43407 0.43538 Eigenvalues --- 0.44279 0.44592 0.45560 0.46175 0.47553 Eigenvalues --- 0.47913 0.48283 0.48467 0.48498 0.50149 Eigenvalues --- 0.50528 0.51751 0.53003 0.54328 0.55066 Eigenvalues --- 0.58487 0.62657 1.26385 Angle between quadratic step and forces= 81.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30131 -0.00000 0.00000 -0.00000 -0.00000 3.30131 R2 3.23232 -0.00000 0.00000 -0.00000 -0.00000 3.23232 R3 2.55172 -0.00000 0.00000 -0.00000 -0.00000 2.55172 R4 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R5 2.65403 -0.00000 0.00000 -0.00000 -0.00000 2.65403 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55031 -0.00000 0.00000 -0.00000 -0.00000 2.55031 R8 2.73660 -0.00000 0.00000 -0.00000 -0.00000 2.73660 R9 2.53376 -0.00000 0.00000 -0.00000 -0.00000 2.53376 R10 2.45369 0.00000 0.00000 0.00000 0.00000 2.45369 R11 2.60131 -0.00000 0.00000 -0.00000 -0.00000 2.60131 R12 2.49966 -0.00000 0.00000 -0.00000 -0.00000 2.49966 R13 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R14 2.55600 -0.00000 0.00000 -0.00000 -0.00000 2.55600 R15 2.19713 -0.00000 0.00000 -0.00000 -0.00000 2.19713 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84344 0.00000 0.00000 0.00000 0.00000 2.84344 R21 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62894 -0.00000 0.00000 0.00000 0.00000 2.62894 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59452 -0.00000 0.00000 -0.00000 -0.00000 2.59452 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62014 -0.00000 0.00000 0.00000 0.00000 2.62014 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65118 -0.00000 0.00000 -0.00000 -0.00000 2.65118 R41 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64787 0.00000 0.00000 0.00000 0.00000 2.64787 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69909 0.00000 0.00000 0.00000 0.00000 2.69909 A1 1.56377 0.00000 0.00000 0.00000 0.00000 1.56377 A2 1.86923 0.00000 0.00000 0.00000 0.00000 1.86923 A3 2.09777 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A4 1.91098 -0.00000 0.00000 -0.00000 -0.00000 1.91098 A5 2.27373 0.00000 0.00000 0.00000 0.00000 2.27373 A6 1.95559 -0.00000 0.00000 -0.00000 -0.00000 1.95559 A7 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A8 1.79148 -0.00000 0.00000 -0.00000 -0.00000 1.79148 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93171 0.00000 0.00000 -0.00000 -0.00000 1.93171 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90869 -0.00000 0.00000 -0.00000 -0.00000 1.90869 A14 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A15 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A16 1.96971 0.00000 0.00000 0.00000 0.00000 1.96971 A17 1.85528 -0.00000 0.00000 -0.00000 -0.00000 1.85528 A18 1.92043 -0.00000 0.00000 -0.00000 -0.00000 1.92043 A19 1.90036 0.00000 0.00000 -0.00000 -0.00000 1.90036 A20 1.87274 -0.00000 0.00000 0.00000 0.00000 1.87274 A21 1.94431 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0.00000 0.00164 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D105 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D106 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D107 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D108 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 D109 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D112 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D113 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D114 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D115 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D120 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D121 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D122 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D123 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D124 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 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 0.000026 0.000004 NO Predicted change in Energy=-1.834795D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.747 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7105 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3503 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3393 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4045 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3496 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4481 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2984 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3766 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3236 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3526 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5599 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5047 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0943 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3963 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.093 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3846 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3912 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.373 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4697 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3865 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3857 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4029 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4024 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4024 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4012 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0848 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4283 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5972 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.0991 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1934 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4913 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2752 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0473 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7621 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6445 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3507 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1406 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.679 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9884 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.36 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2743 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2549 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8559 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2996 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0324 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8829 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3002 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4007 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4705 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5738 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6505 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4893 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.191 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0011 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6944 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3042 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3172 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6164 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0089 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8342 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6552 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3546 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5942 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8289 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5607 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3146 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0454 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.64 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2672 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8349 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8961 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6189 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.037 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3441 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3768 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9235 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6996 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4025 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.554 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0435 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3979 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.835 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7655 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1406 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6758 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1833 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5421 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4492 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0087 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7578 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4973 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7449 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7019 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6375 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6599 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.869 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4389 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6921 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9181 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8148 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.267 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8065 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2529 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9405 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7564 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3213 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9223 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.905 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0124 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0826 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9982 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0026 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4047 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.0158 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2225 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9633 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.0476 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.8698 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.6675 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.9292 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0042 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.4128 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1276 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8817 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.0231 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.4365 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.4458 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3003 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8769 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.9494 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.4739 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4648 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9987 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2925 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7772 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.296 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9819 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.446 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.998 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4697 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8145 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9637 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.2879 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3582 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5958 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3442 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0097 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1635 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.5849 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.231 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8394 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.5941 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9743 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.6346 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9318 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.4484 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.943 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3766 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2432 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.3788 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8462 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5554 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.2197 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.5119 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7131 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5683 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9021 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5751 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2649 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2647 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5917 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6033 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9263 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7467 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 109.8507 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.714 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -125.2297 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.2056 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.9118 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.5235 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1055 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9476 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6787 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2682 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9899 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4861 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2206 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3034 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8283 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1725 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1198 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8794 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0319 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9578 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4826 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4433 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0167 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8106 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9077 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1138 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.8427 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.1695 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.0786 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.9091 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.993 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0889 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0062 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.912 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9518 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1308 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1211 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7963 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9829 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.0939 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.005 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.9183 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9974 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0511 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0093 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9371 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.017 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9762 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9076 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0516 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0113 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9942 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9343 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0486 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0149 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9802 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9742 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0209 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0009 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9943 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9821 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.334040D+01 0.849044D+01 0.283211D+02 x -0.214390D+01 -0.544926D+01 -0.181768D+02 y -0.130376D+01 -0.331382D+01 -0.110537D+02 z 0.220503D+01 0.560462D+01 0.186950D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.369458D+03 0.547481D+02 0.609155D+02 aniso 0.275349D+03 0.408025D+02 0.453989D+02 xx 0.498814D+03 0.739167D+02 0.822434D+02 yx 0.483179D+02 0.715997D+01 0.796655D+01 yy 0.233622D+03 0.346193D+02 0.385191D+02 zx -0.409067D+02 -0.606175D+01 -0.674460D+01 zy -0.604249D+02 -0.895404D+01 -0.996271D+01 zz 0.375939D+03 0.557084D+02 0.619839D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.65759808 -1.24363433 3.53814721 9 -2.64470838 0.33755893 7.31707906 9 -11.38438972 -0.94649716 7.49212793 8 -2.82897541 -0.16348583 -0.72893736 7 -2.71344804 4.64514406 2.02066538 7 2.76956030 -2.02517390 -0.84684855 7 -3.83045558 4.95797907 -0.25056746 7 -5.13683024 7.96547385 2.46416712 7 10.01086211 -2.14829405 -13.26799943 6 -2.31431315 -0.01038728 1.87021142 6 -0.50212531 -2.23683032 2.54019839 6 -1.01332617 2.54216616 2.44027705 6 -4.75441564 -0.26036034 3.41298904 6 -1.57185505 -4.76618282 1.63866884 6 2.12467573 -1.86944589 1.51545113 6 -4.81619750 -0.07583223 6.04231715 6 -7.06467204 -0.70179404 2.21724724 6 5.31847997 -1.63604055 -1.19090179 6 -7.00455439 -0.29549958 7.45977780 6 -9.31507609 -0.93845193 3.55553431 6 -3.51711896 6.44465644 3.61308025 6 6.64668884 -1.18176504 0.99107371 6 -9.24086152 -0.72702236 6.16444929 6 6.36274155 -1.73850564 -3.76229701 6 -5.27038670 6.96836013 0.11447258 6 8.95030575 -1.40278577 -4.23194333 6 4.74252825 -2.18235586 -5.81190659 6 9.89662638 -1.50560767 -6.66870986 6 5.66713641 -2.28995074 -8.25866148 6 8.25567209 -1.95133135 -8.70143426 6 9.22319611 -2.05987118 -11.21881673 1 -0.35876058 -2.26787306 4.60297417 1 0.61031523 2.75187293 1.18073174 1 -0.37131941 2.64191440 4.39481670 1 -1.69002294 -4.80072970 -0.41935380 1 -3.45813268 -5.07807769 2.42019620 1 -0.34827075 -6.31143198 2.25623117 1 -3.45576714 1.49021582 -1.25630224 1 -7.06751033 -0.87517200 0.17582798 1 -6.95705385 -0.13441371 9.50028627 1 -11.09681808 -1.28242202 2.60462330 1 -2.87537751 6.57871291 5.54822505 1 8.64279099 -0.82754346 1.23638558 1 -6.44269204 7.73208430 -1.37517892 1 10.25068074 -1.05885697 -2.68473980 1 2.74240344 -2.44013068 -5.45164851 1 11.90079009 -1.24410391 -7.01014541 1 4.39720907 -2.63422861 -9.83074895 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.334040D+01 0.849044D+01 0.283211D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.334040D+01 0.849044D+01 0.283211D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.369458D+03 0.547481D+02 0.609155D+02 aniso 0.275349D+03 0.408025D+02 0.453989D+02 xx 0.403421D+03 0.597809D+02 0.665152D+02 yx -0.478885D-01 -0.709635D-02 -0.789575D-02 yy 0.210075D+03 0.311299D+02 0.346367D+02 zx -0.594733D+02 -0.881304D+01 -0.980583D+01 zy 0.243287D+02 0.360514D+01 0.401126D+01 zz 0.494879D+03 0.733335D+02 0.815945D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\25-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Gen Chk RPBE1PBE/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7507667288,-1.70 03812116,2.5609384645\F,-3.5643253166,-1.1378387789,1.7274543426\F,-6. 9985279615,-1.093278466,-1.4448799906\O,-0.8649476521,0.29787013,-1.24 92050603\N,-2.1368006615,2.0318677631,0.7436724905\N,1.5512579819,-1.0 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